SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa: 1 curr_seq: _ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 168 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((...((......(((..((((((.........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................)))))))))..)))))).))).....))...))).._ chain: 1: _..................................................((((..................((((((.....................................)))))).......))))...................................._ nucl1: 60, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 59, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 58, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 95, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 94, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 93, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 92, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 91, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 90, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 113, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 112, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 111, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 110, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 109, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 108, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 107, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 106, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 105, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 34, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 33, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 32, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 31, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 30, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 29, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 26, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 25, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 24, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 17, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 16, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 12, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 11, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 10, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 77, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 76, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 75, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 74, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 73, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 72, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 53, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 52, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 51, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 50, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 131 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 8000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa: 1 curr_seq: _ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 168 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((...((......(((..((((((.........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................)))))))))..)))))).))).....))...))).._ chain: 1: _..................................................((((..................((((((.....................................)))))).......))))...................................._ nucl1: 60, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 59, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 58, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 95, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 94, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 93, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 92, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 91, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 90, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 113, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 112, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 111, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 110, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 109, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 108, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 107, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 106, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 105, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 34, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 33, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 32, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 31, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 30, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 29, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 26, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 25, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 24, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 17, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 16, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 12, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 11, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 10, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 77, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 76, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 75, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 74, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 73, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 72, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 53, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 52, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 51, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 50, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 131 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 8000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa: 1 curr_seq: _ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 168 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((...((......(((..((((((.........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................)))))))))..)))))).))).....))...))).._ chain: 1: _..................................................((((..................((((((.....................................)))))).......))))...................................._ nucl1: 60, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 59, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 58, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 95, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 94, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 93, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 92, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 91, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 90, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 113, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 112, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 111, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 110, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 109, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 108, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 107, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 106, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 105, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 34, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 33, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 32, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 31, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 30, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 29, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 26, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 25, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 24, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 17, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 16, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 12, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 11, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 10, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 77, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 76, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 75, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 74, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 73, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 72, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 53, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 52, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 51, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 50, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 131 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 8000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa: 1 curr_seq: _ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 168 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((...((......(((..((((((.........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................)))))))))..)))))).))).....))...))).._ chain: 1: _..................................................((((..................((((((.....................................)))))).......))))...................................._ nucl1: 60, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 59, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 58, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 95, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 94, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 93, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 92, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 91, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 90, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 113, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 112, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 111, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 110, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 109, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 108, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 107, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 106, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 105, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 34, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 33, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 32, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 31, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 30, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 29, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 26, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 25, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 24, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 17, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 16, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 12, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 11, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 10, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 77, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 76, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 75, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 74, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 73, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 72, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 53, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 52, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 51, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 50, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 131 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 8000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa: 1 curr_seq: _ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 168 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((...((......(((..((((((.........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................)))))))))..)))))).))).....))...))).._ chain: 1: _..................................................((((..................((((((.....................................)))))).......))))...................................._ nucl1: 60, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 59, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 58, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 95, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 94, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 93, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 92, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 91, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 90, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 113, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 112, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 111, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 110, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 109, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 108, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 107, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 106, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 105, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 34, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 33, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 32, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 31, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 30, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 29, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 26, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 25, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 24, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 17, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 16, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 12, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 11, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 10, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 77, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 76, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 75, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 74, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 73, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 72, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 53, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 52, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 51, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 50, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 131 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 8000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa: 1 curr_seq: _ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 168 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((...((......(((..((((((.........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................)))))))))..)))))).))).....))...))).._ chain: 1: _..................................................((((..................((((((.....................................)))))).......))))...................................._ nucl1: 60, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 59, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 58, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 95, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 94, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 93, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 92, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 91, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 90, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 113, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 112, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 111, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 110, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 109, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 108, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 107, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 106, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 105, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 34, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 33, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 32, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 31, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 30, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 29, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 26, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 25, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 24, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 17, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 16, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 12, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 11, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 10, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 77, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 76, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 75, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 74, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 73, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 72, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 53, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 52, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 51, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 50, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 131 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 8000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa: 1 curr_seq: _ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 168 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((...((......(((..((((((.........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................)))))))))..)))))).))).....))...))).._ chain: 1: _..................................................((((..................((((((.....................................)))))).......))))...................................._ nucl1: 60, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 59, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 58, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 95, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 94, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 93, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 92, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 91, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 90, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 113, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 112, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 111, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 110, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 109, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 108, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 107, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 106, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 105, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 34, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 33, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 32, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 31, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 30, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 29, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 26, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 25, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 24, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 17, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 16, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 12, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 11, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 10, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 77, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 76, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 75, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 74, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 73, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 72, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 53, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 52, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 51, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 50, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 131 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 8000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa: 1 curr_seq: _ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 168 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((...((......(((..((((((.........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................)))))))))..)))))).))).....))...))).._ chain: 1: _..................................................((((..................((((((.....................................)))))).......))))...................................._ nucl1: 60, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 59, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 58, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 95, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 94, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 93, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 92, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 91, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 90, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 113, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 112, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 111, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 110, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 109, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 108, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 107, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 106, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 105, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 34, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 33, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 32, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 31, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 30, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 29, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 26, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 25, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 24, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 17, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 16, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 12, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 11, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 10, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 77, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 76, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 75, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 74, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 73, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 72, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 53, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 52, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 51, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 50, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 131 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 8000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa: 1 curr_seq: _ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 168 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((...((......(((..((((((.........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................)))))))))..)))))).))).....))...))).._ chain: 1: _..................................................((((..................((((((.....................................)))))).......))))...................................._ nucl1: 60, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 59, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 58, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 95, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 94, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 93, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 92, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 91, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 90, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 113, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 112, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 111, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 110, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 109, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 108, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 107, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 106, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 105, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 34, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 33, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 32, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 31, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 30, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 29, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 26, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 25, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 24, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 17, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 16, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 12, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 11, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 10, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 77, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 76, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 75, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 74, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 73, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 72, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 53, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 52, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 51, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 50, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 131 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 8000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hovlinc-2338dbb0/inputs/seq.fa: 1 curr_seq: _ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUAGACUAAGCCCAGGAACAUAAGACCUCAGAGCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGCCUCUGAUUCUGCCAGCCACUGCUAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 168 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((...((......(((..((((((.........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................)))))))))..)))))).))).....))...))).._ chain: 1: _..................................................((((..................((((((.....................................)))))).......))))...................................._ nucl1: 60, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 59, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 58, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 95, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 94, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 93, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 92, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 91, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 90, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 113, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 112, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 111, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 110, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 109, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 108, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 107, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 106, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 105, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 34, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 33, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 32, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 31, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 30, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 29, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 26, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 25, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 24, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 17, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 16, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 12, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 11, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 10, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 77, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 76, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 75, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 74, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 73, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 72, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 53, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 52, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 51, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 50, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 131 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 8000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 5074.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5074.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.248288 (E_RNA) where: Base-Base interactions energy: -27.281 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 5756.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 5074.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5074.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.248288 (E_RNA) where: Base-Base interactions energy: -27.281 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 5756.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 5074.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5074.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.248288 (E_RNA) where: Base-Base interactions energy: -27.281 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 5756.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 5074.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5074.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.248288 (E_RNA) where: Base-Base interactions energy: -27.281 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 5756.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 5074.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5074.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.248288 (E_RNA) where: Base-Base interactions energy: -27.281 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 5756.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 5074.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5074.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.248288 (E_RNA) where: Base-Base interactions energy: -27.281 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 5756.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 5074.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5074.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.248288 (E_RNA) where: Base-Base interactions energy: -27.281 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 5756.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 5074.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5074.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.248288 (E_RNA) where: Base-Base interactions energy: -27.281 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 5756.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 5074.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5074.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.248288 (E_RNA) where: Base-Base interactions energy: -27.281 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 5756.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 5074.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5074.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.248288 (E_RNA) where: Base-Base interactions energy: -27.281 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 5756.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -820.235267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.235267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.094832 (E_RNA) where: Base-Base interactions energy: -546.470 where: short stacking energy: -280.528 Base-Backbone interact. energy: -2.494 local terms energy: -437.130622 where: bonds (distance) C4'-P energy: -103.700 bonds (distance) P-C4' energy: -114.017 flat angles C4'-P-C4' energy: -103.680 flat angles P-C4'-P energy: -53.039 tors. eta vs tors. theta energy: -62.694 Dist. restrs. and SS energy: 165.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -827.054185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.054185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.790404 (E_RNA) where: Base-Base interactions energy: -506.726 where: short stacking energy: -281.896 Base-Backbone interact. energy: -2.505 local terms energy: -440.559355 where: bonds (distance) C4'-P energy: -112.563 bonds (distance) P-C4' energy: -102.386 flat angles C4'-P-C4' energy: -107.704 flat angles P-C4'-P energy: -65.531 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 122.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -899.657922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.657922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.979002 (E_RNA) where: Base-Base interactions energy: -665.420 where: short stacking energy: -326.636 Base-Backbone interact. energy: 0.670 local terms energy: -435.229038 where: bonds (distance) C4'-P energy: -83.746 bonds (distance) P-C4' energy: -108.486 flat angles C4'-P-C4' energy: -106.535 flat angles P-C4'-P energy: -64.614 tors. eta vs tors. theta energy: -71.848 Dist. restrs. and SS energy: 200.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -708.493511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.493511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.392621 (E_RNA) where: Base-Base interactions energy: -454.258 where: short stacking energy: -227.645 Base-Backbone interact. energy: 0.303 local terms energy: -377.437779 where: bonds (distance) C4'-P energy: -89.001 bonds (distance) P-C4' energy: -95.004 flat angles C4'-P-C4' energy: -93.781 flat angles P-C4'-P energy: -61.829 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 122.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -852.498416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.498416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.112464 (E_RNA) where: Base-Base interactions energy: -547.581 where: short stacking energy: -266.767 Base-Backbone interact. energy: 0.431 local terms energy: -387.962707 where: bonds (distance) C4'-P energy: -96.155 bonds (distance) P-C4' energy: -105.682 flat angles C4'-P-C4' energy: -89.440 flat angles P-C4'-P energy: -49.021 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 82.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -752.078704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.078704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.558518 (E_RNA) where: Base-Base interactions energy: -548.863 where: short stacking energy: -256.699 Base-Backbone interact. energy: 3.907 local terms energy: -332.601952 where: bonds (distance) C4'-P energy: -66.420 bonds (distance) P-C4' energy: -93.382 flat angles C4'-P-C4' energy: -82.532 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 125.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -779.468076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.468076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.278088 (E_RNA) where: Base-Base interactions energy: -474.046 where: short stacking energy: -218.053 Base-Backbone interact. energy: 0.187 local terms energy: -345.419363 where: bonds (distance) C4'-P energy: -90.596 bonds (distance) P-C4' energy: -86.348 flat angles C4'-P-C4' energy: -82.818 flat angles P-C4'-P energy: -52.522 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 39.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -732.643789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.643789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.022702 (E_RNA) where: Base-Base interactions energy: -446.333 where: short stacking energy: -193.481 Base-Backbone interact. energy: -1.298 local terms energy: -346.391749 where: bonds (distance) C4'-P energy: -87.071 bonds (distance) P-C4' energy: -106.598 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -50.222 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 61.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -634.273295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.273295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.636475 (E_RNA) where: Base-Base interactions energy: -437.960 where: short stacking energy: -204.065 Base-Backbone interact. energy: -0.967 local terms energy: -285.709429 where: bonds (distance) C4'-P energy: -68.360 bonds (distance) P-C4' energy: -98.711 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 90.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -522.764949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.764949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.032185 (E_RNA) where: Base-Base interactions energy: -342.908 where: short stacking energy: -173.840 Base-Backbone interact. energy: 2.504 local terms energy: -297.628269 where: bonds (distance) C4'-P energy: -84.701 bonds (distance) P-C4' energy: -83.406 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -51.471 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 115.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1055.956859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.956859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.080630 (E_RNA) where: Base-Base interactions energy: -659.494 where: short stacking energy: -305.907 Base-Backbone interact. energy: -1.124 local terms energy: -454.462023 where: bonds (distance) C4'-P energy: -113.207 bonds (distance) P-C4' energy: -103.741 flat angles C4'-P-C4' energy: -102.775 flat angles P-C4'-P energy: -66.877 tors. eta vs tors. theta energy: -67.863 Dist. restrs. and SS energy: 59.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1014.137854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.137854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.345528 (E_RNA) where: Base-Base interactions energy: -695.176 where: short stacking energy: -297.315 Base-Backbone interact. energy: -2.220 local terms energy: -413.950159 where: bonds (distance) C4'-P energy: -98.569 bonds (distance) P-C4' energy: -100.857 flat angles C4'-P-C4' energy: -98.926 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -57.800 Dist. restrs. and SS energy: 97.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1128.519259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.519259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.378842 (E_RNA) where: Base-Base interactions energy: -735.242 where: short stacking energy: -293.615 Base-Backbone interact. energy: 9.139 local terms energy: -437.275968 where: bonds (distance) C4'-P energy: -99.485 bonds (distance) P-C4' energy: -121.118 flat angles C4'-P-C4' energy: -85.989 flat angles P-C4'-P energy: -67.697 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: 34.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1031.511503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.511503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.221545 (E_RNA) where: Base-Base interactions energy: -669.915 where: short stacking energy: -322.957 Base-Backbone interact. energy: -1.306 local terms energy: -420.000857 where: bonds (distance) C4'-P energy: -96.541 bonds (distance) P-C4' energy: -103.267 flat angles C4'-P-C4' energy: -87.723 flat angles P-C4'-P energy: -67.346 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: 59.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -917.783787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.783787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.412297 (E_RNA) where: Base-Base interactions energy: -617.483 where: short stacking energy: -267.578 Base-Backbone interact. energy: -2.452 local terms energy: -373.478062 where: bonds (distance) C4'-P energy: -93.683 bonds (distance) P-C4' energy: -103.637 flat angles C4'-P-C4' energy: -92.140 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 75.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -989.956068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.956068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.562299 (E_RNA) where: Base-Base interactions energy: -703.210 where: short stacking energy: -268.560 Base-Backbone interact. energy: -0.453 local terms energy: -363.899742 where: bonds (distance) C4'-P energy: -77.811 bonds (distance) P-C4' energy: -92.574 flat angles C4'-P-C4' energy: -87.294 flat angles P-C4'-P energy: -49.490 tors. eta vs tors. theta energy: -56.731 Dist. restrs. and SS energy: 77.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -962.603112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.603112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.085929 (E_RNA) where: Base-Base interactions energy: -615.453 where: short stacking energy: -232.057 Base-Backbone interact. energy: -1.707 local terms energy: -371.925197 where: bonds (distance) C4'-P energy: -88.336 bonds (distance) P-C4' energy: -104.973 flat angles C4'-P-C4' energy: -84.701 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 26.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -889.213758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.213758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.955347 (E_RNA) where: Base-Base interactions energy: -605.297 where: short stacking energy: -280.871 Base-Backbone interact. energy: 0.735 local terms energy: -337.393522 where: bonds (distance) C4'-P energy: -74.442 bonds (distance) P-C4' energy: -75.926 flat angles C4'-P-C4' energy: -71.744 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -68.778 Dist. restrs. and SS energy: 52.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -812.196697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.196697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.101754 (E_RNA) where: Base-Base interactions energy: -551.245 where: short stacking energy: -243.069 Base-Backbone interact. energy: -3.313 local terms energy: -310.543361 where: bonds (distance) C4'-P energy: -67.253 bonds (distance) P-C4' energy: -86.468 flat angles C4'-P-C4' energy: -78.987 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 52.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -711.765934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.765934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.821484 (E_RNA) where: Base-Base interactions energy: -473.460 where: short stacking energy: -199.621 Base-Backbone interact. energy: 1.458 local terms energy: -297.820333 where: bonds (distance) C4'-P energy: -86.617 bonds (distance) P-C4' energy: -80.601 flat angles C4'-P-C4' energy: -77.534 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 58.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1224.468434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.468434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.566687 (E_RNA) where: Base-Base interactions energy: -834.131 where: short stacking energy: -374.573 Base-Backbone interact. energy: -1.326 local terms energy: -429.109536 where: bonds (distance) C4'-P energy: -94.401 bonds (distance) P-C4' energy: -104.138 flat angles C4'-P-C4' energy: -95.420 flat angles P-C4'-P energy: -56.790 tors. eta vs tors. theta energy: -78.361 Dist. restrs. and SS energy: 40.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1058.220384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.220384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.624844 (E_RNA) where: Base-Base interactions energy: -720.199 where: short stacking energy: -310.128 Base-Backbone interact. energy: -2.011 local terms energy: -421.414199 where: bonds (distance) C4'-P energy: -93.478 bonds (distance) P-C4' energy: -108.467 flat angles C4'-P-C4' energy: -98.092 flat angles P-C4'-P energy: -62.717 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: 85.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1211.392687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.392687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.441457 (E_RNA) where: Base-Base interactions energy: -798.409 where: short stacking energy: -331.176 Base-Backbone interact. energy: 0.009 local terms energy: -439.041476 where: bonds (distance) C4'-P energy: -97.033 bonds (distance) P-C4' energy: -95.619 flat angles C4'-P-C4' energy: -97.109 flat angles P-C4'-P energy: -67.766 tors. eta vs tors. theta energy: -81.515 Dist. restrs. and SS energy: 26.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1101.545366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.545366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.698734 (E_RNA) where: Base-Base interactions energy: -757.362 where: short stacking energy: -334.932 Base-Backbone interact. energy: 4.988 local terms energy: -390.324491 where: bonds (distance) C4'-P energy: -80.038 bonds (distance) P-C4' energy: -79.291 flat angles C4'-P-C4' energy: -93.102 flat angles P-C4'-P energy: -53.118 tors. eta vs tors. theta energy: -84.775 Dist. restrs. and SS energy: 41.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1101.129028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.129028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.340459 (E_RNA) where: Base-Base interactions energy: -722.651 where: short stacking energy: -299.969 Base-Backbone interact. energy: -2.259 local terms energy: -459.430796 where: bonds (distance) C4'-P energy: -101.806 bonds (distance) P-C4' energy: -109.003 flat angles C4'-P-C4' energy: -99.221 flat angles P-C4'-P energy: -66.385 tors. eta vs tors. theta energy: -83.015 Dist. restrs. and SS energy: 83.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -916.534728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.534728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.957695 (E_RNA) where: Base-Base interactions energy: -603.283 where: short stacking energy: -272.269 Base-Backbone interact. energy: -2.827 local terms energy: -371.848643 where: bonds (distance) C4'-P energy: -92.273 bonds (distance) P-C4' energy: -92.204 flat angles C4'-P-C4' energy: -81.045 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -58.530 Dist. restrs. and SS energy: 61.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1051.934139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.934139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.990289 (E_RNA) where: Base-Base interactions energy: -691.681 where: short stacking energy: -286.682 Base-Backbone interact. energy: 1.192 local terms energy: -380.501402 where: bonds (distance) C4'-P energy: -88.998 bonds (distance) P-C4' energy: -95.504 flat angles C4'-P-C4' energy: -87.539 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -68.430 Dist. restrs. and SS energy: 19.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -982.676908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.676908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.230444 (E_RNA) where: Base-Base interactions energy: -669.639 where: short stacking energy: -262.388 Base-Backbone interact. energy: -3.639 local terms energy: -334.953069 where: bonds (distance) C4'-P energy: -71.607 bonds (distance) P-C4' energy: -95.404 flat angles C4'-P-C4' energy: -83.039 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 25.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -877.820205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.820205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.651761 (E_RNA) where: Base-Base interactions energy: -597.714 where: short stacking energy: -241.339 Base-Backbone interact. energy: 3.536 local terms energy: -325.474000 where: bonds (distance) C4'-P energy: -74.998 bonds (distance) P-C4' energy: -97.910 flat angles C4'-P-C4' energy: -69.634 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 41.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -803.276985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.276985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.752318 (E_RNA) where: Base-Base interactions energy: -553.706 where: short stacking energy: -222.288 Base-Backbone interact. energy: 0.991 local terms energy: -300.037011 where: bonds (distance) C4'-P energy: -92.236 bonds (distance) P-C4' energy: -67.713 flat angles C4'-P-C4' energy: -65.605 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 49.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1273.081427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.081427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.983716 (E_RNA) where: Base-Base interactions energy: -841.928 where: short stacking energy: -361.791 Base-Backbone interact. energy: 0.216 local terms energy: -462.272473 where: bonds (distance) C4'-P energy: -105.927 bonds (distance) P-C4' energy: -108.553 flat angles C4'-P-C4' energy: -100.000 flat angles P-C4'-P energy: -60.125 tors. eta vs tors. theta energy: -87.667 Dist. restrs. and SS energy: 30.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1283.933420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.933420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.924224 (E_RNA) where: Base-Base interactions energy: -861.571 where: short stacking energy: -361.496 Base-Backbone interact. energy: -1.697 local terms energy: -447.656854 where: bonds (distance) C4'-P energy: -111.514 bonds (distance) P-C4' energy: -96.677 flat angles C4'-P-C4' energy: -104.358 flat angles P-C4'-P energy: -54.651 tors. eta vs tors. theta energy: -80.457 Dist. restrs. and SS energy: 26.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1105.533582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.533582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.648989 (E_RNA) where: Base-Base interactions energy: -745.151 where: short stacking energy: -336.421 Base-Backbone interact. energy: 0.140 local terms energy: -430.638162 where: bonds (distance) C4'-P energy: -95.916 bonds (distance) P-C4' energy: -102.801 flat angles C4'-P-C4' energy: -105.811 flat angles P-C4'-P energy: -56.913 tors. eta vs tors. theta energy: -69.197 Dist. restrs. and SS energy: 70.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1216.937838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.937838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.849995 (E_RNA) where: Base-Base interactions energy: -851.828 where: short stacking energy: -358.458 Base-Backbone interact. energy: -0.722 local terms energy: -433.299871 where: bonds (distance) C4'-P energy: -92.725 bonds (distance) P-C4' energy: -106.137 flat angles C4'-P-C4' energy: -86.663 flat angles P-C4'-P energy: -50.102 tors. eta vs tors. theta energy: -97.673 Dist. restrs. and SS energy: 68.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1103.434628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.434628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.309691 (E_RNA) where: Base-Base interactions energy: -744.138 where: short stacking energy: -315.328 Base-Backbone interact. energy: 3.705 local terms energy: -404.876953 where: bonds (distance) C4'-P energy: -85.928 bonds (distance) P-C4' energy: -88.352 flat angles C4'-P-C4' energy: -93.039 flat angles P-C4'-P energy: -57.578 tors. eta vs tors. theta energy: -79.979 Dist. restrs. and SS energy: 41.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1105.949032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.949032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.360521 (E_RNA) where: Base-Base interactions energy: -708.729 where: short stacking energy: -293.468 Base-Backbone interact. energy: -1.389 local terms energy: -409.242257 where: bonds (distance) C4'-P energy: -89.006 bonds (distance) P-C4' energy: -106.426 flat angles C4'-P-C4' energy: -96.673 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -66.877 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1003.945750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.945750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.734752 (E_RNA) where: Base-Base interactions energy: -672.179 where: short stacking energy: -288.812 Base-Backbone interact. energy: 3.393 local terms energy: -371.947985 where: bonds (distance) C4'-P energy: -77.016 bonds (distance) P-C4' energy: -91.672 flat angles C4'-P-C4' energy: -89.048 flat angles P-C4'-P energy: -54.924 tors. eta vs tors. theta energy: -59.289 Dist. restrs. and SS energy: 36.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1036.225230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.225230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.114363 (E_RNA) where: Base-Base interactions energy: -696.365 where: short stacking energy: -296.173 Base-Backbone interact. energy: 7.115 local terms energy: -372.864686 where: bonds (distance) C4'-P energy: -72.811 bonds (distance) P-C4' energy: -81.072 flat angles C4'-P-C4' energy: -84.219 flat angles P-C4'-P energy: -54.512 tors. eta vs tors. theta energy: -80.251 Dist. restrs. and SS energy: 25.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -901.563497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.563497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.640308 (E_RNA) where: Base-Base interactions energy: -608.671 where: short stacking energy: -248.733 Base-Backbone interact. energy: -2.433 local terms energy: -326.535542 where: bonds (distance) C4'-P energy: -81.094 bonds (distance) P-C4' energy: -75.852 flat angles C4'-P-C4' energy: -77.965 flat angles P-C4'-P energy: -49.546 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 36.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -887.896810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.896810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.049133 (E_RNA) where: Base-Base interactions energy: -605.590 where: short stacking energy: -245.288 Base-Backbone interact. energy: 2.239 local terms energy: -333.698121 where: bonds (distance) C4'-P energy: -86.807 bonds (distance) P-C4' energy: -83.163 flat angles C4'-P-C4' energy: -81.394 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 49.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1376.784664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.784664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.348468 (E_RNA) where: Base-Base interactions energy: -938.382 where: short stacking energy: -393.992 Base-Backbone interact. energy: -3.227 local terms energy: -465.739709 where: bonds (distance) C4'-P energy: -106.795 bonds (distance) P-C4' energy: -97.091 flat angles C4'-P-C4' energy: -99.813 flat angles P-C4'-P energy: -68.925 tors. eta vs tors. theta energy: -93.116 Dist. restrs. and SS energy: 30.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1252.181122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.181122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.075108 (E_RNA) where: Base-Base interactions energy: -831.859 where: short stacking energy: -347.106 Base-Backbone interact. energy: 0.803 local terms energy: -444.018993 where: bonds (distance) C4'-P energy: -102.572 bonds (distance) P-C4' energy: -91.765 flat angles C4'-P-C4' energy: -100.434 flat angles P-C4'-P energy: -66.927 tors. eta vs tors. theta energy: -82.320 Dist. restrs. and SS energy: 22.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1293.783351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.783351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.478105 (E_RNA) where: Base-Base interactions energy: -878.109 where: short stacking energy: -388.406 Base-Backbone interact. energy: -0.329 local terms energy: -475.040064 where: bonds (distance) C4'-P energy: -86.780 bonds (distance) P-C4' energy: -104.102 flat angles C4'-P-C4' energy: -107.813 flat angles P-C4'-P energy: -67.123 tors. eta vs tors. theta energy: -109.220 Dist. restrs. and SS energy: 59.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1115.822872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.822872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.054590 (E_RNA) where: Base-Base interactions energy: -760.587 where: short stacking energy: -304.016 Base-Backbone interact. energy: -2.113 local terms energy: -419.354454 where: bonds (distance) C4'-P energy: -89.097 bonds (distance) P-C4' energy: -108.787 flat angles C4'-P-C4' energy: -96.842 flat angles P-C4'-P energy: -56.605 tors. eta vs tors. theta energy: -68.022 Dist. restrs. and SS energy: 66.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1182.246970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.246970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.424349 (E_RNA) where: Base-Base interactions energy: -776.089 where: short stacking energy: -320.545 Base-Backbone interact. energy: -2.057 local terms energy: -412.278839 where: bonds (distance) C4'-P energy: -90.496 bonds (distance) P-C4' energy: -99.846 flat angles C4'-P-C4' energy: -84.966 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -87.964 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1055.593589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.593589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.682411 (E_RNA) where: Base-Base interactions energy: -726.194 where: short stacking energy: -306.752 Base-Backbone interact. energy: 2.352 local terms energy: -380.839834 where: bonds (distance) C4'-P energy: -98.854 bonds (distance) P-C4' energy: -89.521 flat angles C4'-P-C4' energy: -70.975 flat angles P-C4'-P energy: -57.492 tors. eta vs tors. theta energy: -63.998 Dist. restrs. and SS energy: 49.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1045.737589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.737589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.929869 (E_RNA) where: Base-Base interactions energy: -687.471 where: short stacking energy: -262.981 Base-Backbone interact. energy: 7.090 local terms energy: -382.548900 where: bonds (distance) C4'-P energy: -92.363 bonds (distance) P-C4' energy: -100.368 flat angles C4'-P-C4' energy: -94.985 flat angles P-C4'-P energy: -43.571 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 17.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -942.297453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.297453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.963574 (E_RNA) where: Base-Base interactions energy: -621.542 where: short stacking energy: -271.961 Base-Backbone interact. energy: -4.271 local terms energy: -355.150526 where: bonds (distance) C4'-P energy: -80.613 bonds (distance) P-C4' energy: -80.908 flat angles C4'-P-C4' energy: -83.418 flat angles P-C4'-P energy: -56.745 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 38.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1060.504702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.504702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.402042 (E_RNA) where: Base-Base interactions energy: -740.486 where: short stacking energy: -307.586 Base-Backbone interact. energy: -2.189 local terms energy: -332.727212 where: bonds (distance) C4'-P energy: -81.258 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -80.141 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -63.280 Dist. restrs. and SS energy: 14.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -870.449269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.449269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.511616 (E_RNA) where: Base-Base interactions energy: -570.921 where: short stacking energy: -240.661 Base-Backbone interact. energy: -2.657 local terms energy: -326.933487 where: bonds (distance) C4'-P energy: -83.871 bonds (distance) P-C4' energy: -76.578 flat angles C4'-P-C4' energy: -94.990 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 30.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1406.074507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.074507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.809679 (E_RNA) where: Base-Base interactions energy: -945.890 where: short stacking energy: -386.968 Base-Backbone interact. energy: -3.673 local terms energy: -480.246901 where: bonds (distance) C4'-P energy: -99.719 bonds (distance) P-C4' energy: -108.141 flat angles C4'-P-C4' energy: -115.199 flat angles P-C4'-P energy: -60.968 tors. eta vs tors. theta energy: -96.219 Dist. restrs. and SS energy: 23.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1381.089893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.089893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.443131 (E_RNA) where: Base-Base interactions energy: -970.218 where: short stacking energy: -427.375 Base-Backbone interact. energy: -0.664 local terms energy: -475.561456 where: bonds (distance) C4'-P energy: -96.466 bonds (distance) P-C4' energy: -100.881 flat angles C4'-P-C4' energy: -103.800 flat angles P-C4'-P energy: -74.613 tors. eta vs tors. theta energy: -99.802 Dist. restrs. and SS energy: 65.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1216.625467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.625467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.323938 (E_RNA) where: Base-Base interactions energy: -820.203 where: short stacking energy: -310.552 Base-Backbone interact. energy: -0.347 local terms energy: -411.774138 where: bonds (distance) C4'-P energy: -98.545 bonds (distance) P-C4' energy: -98.740 flat angles C4'-P-C4' energy: -96.635 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -59.101 Dist. restrs. and SS energy: 15.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1231.012294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.012294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.456000 (E_RNA) where: Base-Base interactions energy: -828.630 where: short stacking energy: -316.632 Base-Backbone interact. energy: -1.569 local terms energy: -412.257171 where: bonds (distance) C4'-P energy: -91.785 bonds (distance) P-C4' energy: -98.603 flat angles C4'-P-C4' energy: -101.966 flat angles P-C4'-P energy: -55.417 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: 11.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1108.974017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.974017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.381628 (E_RNA) where: Base-Base interactions energy: -778.072 where: short stacking energy: -323.720 Base-Backbone interact. energy: -2.978 local terms energy: -395.332393 where: bonds (distance) C4'-P energy: -91.118 bonds (distance) P-C4' energy: -99.427 flat angles C4'-P-C4' energy: -101.685 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: 67.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1166.249991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.249991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.443042 (E_RNA) where: Base-Base interactions energy: -758.464 where: short stacking energy: -308.672 Base-Backbone interact. energy: 0.412 local terms energy: -417.390490 where: bonds (distance) C4'-P energy: -98.541 bonds (distance) P-C4' energy: -99.622 flat angles C4'-P-C4' energy: -89.720 flat angles P-C4'-P energy: -54.688 tors. eta vs tors. theta energy: -74.819 Dist. restrs. and SS energy: 9.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1077.579464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.579464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.343581 (E_RNA) where: Base-Base interactions energy: -739.718 where: short stacking energy: -293.850 Base-Backbone interact. energy: 1.181 local terms energy: -376.806743 where: bonds (distance) C4'-P energy: -94.553 bonds (distance) P-C4' energy: -84.651 flat angles C4'-P-C4' energy: -91.689 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -70.904 Dist. restrs. and SS energy: 37.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1189.871397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.871397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.025049 (E_RNA) where: Base-Base interactions energy: -838.926 where: short stacking energy: -329.289 Base-Backbone interact. energy: -3.177 local terms energy: -356.922503 where: bonds (distance) C4'-P energy: -85.122 bonds (distance) P-C4' energy: -67.943 flat angles C4'-P-C4' energy: -67.471 flat angles P-C4'-P energy: -62.821 tors. eta vs tors. theta energy: -73.565 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -934.775726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.775726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.855437 (E_RNA) where: Base-Base interactions energy: -609.938 where: short stacking energy: -244.530 Base-Backbone interact. energy: -1.007 local terms energy: -351.910145 where: bonds (distance) C4'-P energy: -73.666 bonds (distance) P-C4' energy: -87.571 flat angles C4'-P-C4' energy: -93.594 flat angles P-C4'-P energy: -53.448 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 28.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -852.852447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.852447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.670720 (E_RNA) where: Base-Base interactions energy: -607.145 where: short stacking energy: -239.937 Base-Backbone interact. energy: -1.223 local terms energy: -290.302398 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -76.303 flat angles C4'-P-C4' energy: -69.688 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 45.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1445.303320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.303320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.891948 (E_RNA) where: Base-Base interactions energy: -991.718 where: short stacking energy: -388.153 Base-Backbone interact. energy: -1.370 local terms energy: -466.803517 where: bonds (distance) C4'-P energy: -103.014 bonds (distance) P-C4' energy: -102.577 flat angles C4'-P-C4' energy: -105.552 flat angles P-C4'-P energy: -64.749 tors. eta vs tors. theta energy: -90.912 Dist. restrs. and SS energy: 14.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1379.044079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.044079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.834030 (E_RNA) where: Base-Base interactions energy: -982.105 where: short stacking energy: -422.334 Base-Backbone interact. energy: -3.098 local terms energy: -452.631411 where: bonds (distance) C4'-P energy: -86.500 bonds (distance) P-C4' energy: -95.044 flat angles C4'-P-C4' energy: -107.295 flat angles P-C4'-P energy: -53.586 tors. eta vs tors. theta energy: -110.205 Dist. restrs. and SS energy: 58.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1352.495218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.495218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.612097 (E_RNA) where: Base-Base interactions energy: -909.308 where: short stacking energy: -370.030 Base-Backbone interact. energy: -0.802 local terms energy: -451.502066 where: bonds (distance) C4'-P energy: -94.134 bonds (distance) P-C4' energy: -97.765 flat angles C4'-P-C4' energy: -101.765 flat angles P-C4'-P energy: -69.505 tors. eta vs tors. theta energy: -88.333 Dist. restrs. and SS energy: 9.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1190.338597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.338597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.245672 (E_RNA) where: Base-Base interactions energy: -816.008 where: short stacking energy: -320.670 Base-Backbone interact. energy: 0.476 local terms energy: -401.713648 where: bonds (distance) C4'-P energy: -93.878 bonds (distance) P-C4' energy: -94.909 flat angles C4'-P-C4' energy: -83.056 flat angles P-C4'-P energy: -68.230 tors. eta vs tors. theta energy: -61.642 Dist. restrs. and SS energy: 26.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1257.209388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.209388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.341393 (E_RNA) where: Base-Base interactions energy: -851.257 where: short stacking energy: -354.457 Base-Backbone interact. energy: 1.714 local terms energy: -421.798345 where: bonds (distance) C4'-P energy: -87.386 bonds (distance) P-C4' energy: -101.452 flat angles C4'-P-C4' energy: -91.300 flat angles P-C4'-P energy: -61.596 tors. eta vs tors. theta energy: -80.064 Dist. restrs. and SS energy: 14.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1030.051500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.051500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.264732 (E_RNA) where: Base-Base interactions energy: -733.977 where: short stacking energy: -289.532 Base-Backbone interact. energy: 1.759 local terms energy: -367.046106 where: bonds (distance) C4'-P energy: -92.099 bonds (distance) P-C4' energy: -99.172 flat angles C4'-P-C4' energy: -78.125 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 69.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1222.202855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.202855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.173739 (E_RNA) where: Base-Base interactions energy: -829.077 where: short stacking energy: -328.503 Base-Backbone interact. energy: -2.622 local terms energy: -402.474518 where: bonds (distance) C4'-P energy: -93.930 bonds (distance) P-C4' energy: -99.451 flat angles C4'-P-C4' energy: -76.654 flat angles P-C4'-P energy: -46.409 tors. eta vs tors. theta energy: -86.031 Dist. restrs. and SS energy: 11.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1045.403838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.403838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.575654 (E_RNA) where: Base-Base interactions energy: -715.813 where: short stacking energy: -310.406 Base-Backbone interact. energy: 2.143 local terms energy: -379.906606 where: bonds (distance) C4'-P energy: -82.226 bonds (distance) P-C4' energy: -88.935 flat angles C4'-P-C4' energy: -98.036 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: 48.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -929.799087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.799087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.669928 (E_RNA) where: Base-Base interactions energy: -637.833 where: short stacking energy: -233.140 Base-Backbone interact. energy: -1.322 local terms energy: -310.515523 where: bonds (distance) C4'-P energy: -87.943 bonds (distance) P-C4' energy: -84.276 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -52.061 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 19.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -840.234953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.234953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.683670 (E_RNA) where: Base-Base interactions energy: -555.188 where: short stacking energy: -211.038 Base-Backbone interact. energy: 4.421 local terms energy: -321.915956 where: bonds (distance) C4'-P energy: -94.461 bonds (distance) P-C4' energy: -94.367 flat angles C4'-P-C4' energy: -73.454 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 32.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1483.738772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.738772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.282510 (E_RNA) where: Base-Base interactions energy: -999.576 where: short stacking energy: -406.771 Base-Backbone interact. energy: -2.633 local terms energy: -494.073378 where: bonds (distance) C4'-P energy: -110.299 bonds (distance) P-C4' energy: -103.384 flat angles C4'-P-C4' energy: -107.488 flat angles P-C4'-P energy: -67.574 tors. eta vs tors. theta energy: -105.328 Dist. restrs. and SS energy: 12.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1404.640164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.640164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.910664 (E_RNA) where: Base-Base interactions energy: -937.914 where: short stacking energy: -376.875 Base-Backbone interact. energy: -2.649 local terms energy: -469.347015 where: bonds (distance) C4'-P energy: -103.985 bonds (distance) P-C4' energy: -105.841 flat angles C4'-P-C4' energy: -103.742 flat angles P-C4'-P energy: -69.959 tors. eta vs tors. theta energy: -85.820 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1366.259601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.259601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.112718 (E_RNA) where: Base-Base interactions energy: -974.496 where: short stacking energy: -432.875 Base-Backbone interact. energy: -3.011 local terms energy: -459.605840 where: bonds (distance) C4'-P energy: -96.904 bonds (distance) P-C4' energy: -88.752 flat angles C4'-P-C4' energy: -100.058 flat angles P-C4'-P energy: -63.577 tors. eta vs tors. theta energy: -110.315 Dist. restrs. and SS energy: 70.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1323.435991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.435991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.088975 (E_RNA) where: Base-Base interactions energy: -898.310 where: short stacking energy: -367.744 Base-Backbone interact. energy: -1.864 local terms energy: -434.915402 where: bonds (distance) C4'-P energy: -87.706 bonds (distance) P-C4' energy: -95.239 flat angles C4'-P-C4' energy: -99.471 flat angles P-C4'-P energy: -57.086 tors. eta vs tors. theta energy: -95.414 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1157.234552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.234552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.466278 (E_RNA) where: Base-Base interactions energy: -785.287 where: short stacking energy: -339.478 Base-Backbone interact. energy: -2.789 local terms energy: -408.390913 where: bonds (distance) C4'-P energy: -88.476 bonds (distance) P-C4' energy: -100.093 flat angles C4'-P-C4' energy: -99.969 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -71.995 Dist. restrs. and SS energy: 39.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1240.902984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.902984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.852998 (E_RNA) where: Base-Base interactions energy: -848.035 where: short stacking energy: -349.797 Base-Backbone interact. energy: -1.215 local terms energy: -409.602489 where: bonds (distance) C4'-P energy: -82.194 bonds (distance) P-C4' energy: -81.901 flat angles C4'-P-C4' energy: -101.322 flat angles P-C4'-P energy: -52.458 tors. eta vs tors. theta energy: -91.729 Dist. restrs. and SS energy: 17.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1008.386830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.386830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.051265 (E_RNA) where: Base-Base interactions energy: -714.593 where: short stacking energy: -285.137 Base-Backbone interact. energy: -2.188 local terms energy: -359.270428 where: bonds (distance) C4'-P energy: -83.752 bonds (distance) P-C4' energy: -91.111 flat angles C4'-P-C4' energy: -89.228 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 67.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -983.488839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.488839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.080148 (E_RNA) where: Base-Base interactions energy: -650.411 where: short stacking energy: -277.867 Base-Backbone interact. energy: 0.605 local terms energy: -361.274046 where: bonds (distance) C4'-P energy: -87.593 bonds (distance) P-C4' energy: -93.508 flat angles C4'-P-C4' energy: -81.226 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 27.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -937.614932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.614932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.825009 (E_RNA) where: Base-Base interactions energy: -615.078 where: short stacking energy: -231.960 Base-Backbone interact. energy: 5.276 local terms energy: -354.023781 where: bonds (distance) C4'-P energy: -85.726 bonds (distance) P-C4' energy: -94.920 flat angles C4'-P-C4' energy: -87.893 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 26.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -893.829267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.829267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.082753 (E_RNA) where: Base-Base interactions energy: -601.071 where: short stacking energy: -234.419 Base-Backbone interact. energy: 1.046 local terms energy: -337.058607 where: bonds (distance) C4'-P energy: -79.599 bonds (distance) P-C4' energy: -90.415 flat angles C4'-P-C4' energy: -75.992 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 43.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1455.120721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.120721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.648146 (E_RNA) where: Base-Base interactions energy: -973.156 where: short stacking energy: -413.799 Base-Backbone interact. energy: 4.869 local terms energy: -502.361175 where: bonds (distance) C4'-P energy: -107.228 bonds (distance) P-C4' energy: -102.925 flat angles C4'-P-C4' energy: -117.983 flat angles P-C4'-P energy: -72.317 tors. eta vs tors. theta energy: -101.909 Dist. restrs. and SS energy: 15.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1427.071660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.071660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.933232 (E_RNA) where: Base-Base interactions energy: -962.753 where: short stacking energy: -399.322 Base-Backbone interact. energy: -0.465 local terms energy: -474.715344 where: bonds (distance) C4'-P energy: -97.827 bonds (distance) P-C4' energy: -95.397 flat angles C4'-P-C4' energy: -105.162 flat angles P-C4'-P energy: -69.592 tors. eta vs tors. theta energy: -106.737 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1438.514427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.514427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.926641 (E_RNA) where: Base-Base interactions energy: -971.185 where: short stacking energy: -386.933 Base-Backbone interact. energy: -0.660 local terms energy: -473.081636 where: bonds (distance) C4'-P energy: -90.017 bonds (distance) P-C4' energy: -113.914 flat angles C4'-P-C4' energy: -110.251 flat angles P-C4'-P energy: -69.280 tors. eta vs tors. theta energy: -89.620 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1304.536824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.536824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.292399 (E_RNA) where: Base-Base interactions energy: -919.137 where: short stacking energy: -379.414 Base-Backbone interact. energy: 1.678 local terms energy: -448.833623 where: bonds (distance) C4'-P energy: -101.952 bonds (distance) P-C4' energy: -95.575 flat angles C4'-P-C4' energy: -103.462 flat angles P-C4'-P energy: -52.759 tors. eta vs tors. theta energy: -95.086 Dist. restrs. and SS energy: 61.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1382.616739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.616739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.926696 (E_RNA) where: Base-Base interactions energy: -941.790 where: short stacking energy: -393.774 Base-Backbone interact. energy: -2.077 local terms energy: -449.059690 where: bonds (distance) C4'-P energy: -87.741 bonds (distance) P-C4' energy: -93.218 flat angles C4'-P-C4' energy: -114.124 flat angles P-C4'-P energy: -49.706 tors. eta vs tors. theta energy: -104.271 Dist. restrs. and SS energy: 10.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1145.670101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.670101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.424914 (E_RNA) where: Base-Base interactions energy: -779.704 where: short stacking energy: -314.185 Base-Backbone interact. energy: 2.604 local terms energy: -391.325267 where: bonds (distance) C4'-P energy: -79.702 bonds (distance) P-C4' energy: -91.834 flat angles C4'-P-C4' energy: -87.120 flat angles P-C4'-P energy: -67.045 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: 22.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1049.746915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.746915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.918418 (E_RNA) where: Base-Base interactions energy: -699.036 where: short stacking energy: -301.810 Base-Backbone interact. energy: 4.986 local terms energy: -385.868518 where: bonds (distance) C4'-P energy: -89.873 bonds (distance) P-C4' energy: -90.561 flat angles C4'-P-C4' energy: -91.936 flat angles P-C4'-P energy: -56.956 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 30.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -990.451733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.451733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.921523 (E_RNA) where: Base-Base interactions energy: -674.542 where: short stacking energy: -274.209 Base-Backbone interact. energy: -1.878 local terms energy: -377.501202 where: bonds (distance) C4'-P energy: -80.160 bonds (distance) P-C4' energy: -98.082 flat angles C4'-P-C4' energy: -87.005 flat angles P-C4'-P energy: -63.939 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 63.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -985.379486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.379486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.154523 (E_RNA) where: Base-Base interactions energy: -666.276 where: short stacking energy: -247.684 Base-Backbone interact. energy: -4.086 local terms energy: -340.792965 where: bonds (distance) C4'-P energy: -75.323 bonds (distance) P-C4' energy: -83.870 flat angles C4'-P-C4' energy: -88.173 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 25.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -889.481303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.481303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.922807 (E_RNA) where: Base-Base interactions energy: -591.004 where: short stacking energy: -243.367 Base-Backbone interact. energy: -1.626 local terms energy: -344.292251 where: bonds (distance) C4'-P energy: -94.965 bonds (distance) P-C4' energy: -88.969 flat angles C4'-P-C4' energy: -70.800 flat angles P-C4'-P energy: -50.098 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 47.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1535.264896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.264896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.695680 (E_RNA) where: Base-Base interactions energy: -1052.134 where: short stacking energy: -425.946 Base-Backbone interact. energy: 0.252 local terms energy: -490.813915 where: bonds (distance) C4'-P energy: -110.378 bonds (distance) P-C4' energy: -104.566 flat angles C4'-P-C4' energy: -112.444 flat angles P-C4'-P energy: -65.992 tors. eta vs tors. theta energy: -97.434 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1507.872651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.872651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.931811 (E_RNA) where: Base-Base interactions energy: -1031.331 where: short stacking energy: -461.103 Base-Backbone interact. energy: -1.241 local terms energy: -481.359611 where: bonds (distance) C4'-P energy: -94.885 bonds (distance) P-C4' energy: -91.369 flat angles C4'-P-C4' energy: -108.658 flat angles P-C4'-P energy: -58.390 tors. eta vs tors. theta energy: -128.057 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1398.765407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.765407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.999096 (E_RNA) where: Base-Base interactions energy: -934.540 where: short stacking energy: -381.596 Base-Backbone interact. energy: -1.397 local terms energy: -474.061944 where: bonds (distance) C4'-P energy: -98.682 bonds (distance) P-C4' energy: -99.274 flat angles C4'-P-C4' energy: -106.935 flat angles P-C4'-P energy: -69.430 tors. eta vs tors. theta energy: -99.741 Dist. restrs. and SS energy: 11.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1456.843639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.843639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.880818 (E_RNA) where: Base-Base interactions energy: -1009.537 where: short stacking energy: -407.277 Base-Backbone interact. energy: -4.121 local terms energy: -450.222879 where: bonds (distance) C4'-P energy: -86.315 bonds (distance) P-C4' energy: -103.711 flat angles C4'-P-C4' energy: -103.140 flat angles P-C4'-P energy: -59.734 tors. eta vs tors. theta energy: -97.324 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1208.444887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.444887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.865088 (E_RNA) where: Base-Base interactions energy: -849.321 where: short stacking energy: -367.239 Base-Backbone interact. energy: -1.798 local terms energy: -422.746203 where: bonds (distance) C4'-P energy: -87.545 bonds (distance) P-C4' energy: -94.417 flat angles C4'-P-C4' energy: -98.335 flat angles P-C4'-P energy: -48.053 tors. eta vs tors. theta energy: -94.395 Dist. restrs. and SS energy: 65.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1159.782250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.782250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.088040 (E_RNA) where: Base-Base interactions energy: -772.364 where: short stacking energy: -288.202 Base-Backbone interact. energy: -4.580 local terms energy: -403.144673 where: bonds (distance) C4'-P energy: -93.462 bonds (distance) P-C4' energy: -91.876 flat angles C4'-P-C4' energy: -88.977 flat angles P-C4'-P energy: -58.832 tors. eta vs tors. theta energy: -69.997 Dist. restrs. and SS energy: 20.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1112.189156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.189156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.913487 (E_RNA) where: Base-Base interactions energy: -763.237 where: short stacking energy: -321.884 Base-Backbone interact. energy: 3.375 local terms energy: -385.052012 where: bonds (distance) C4'-P energy: -86.231 bonds (distance) P-C4' energy: -91.408 flat angles C4'-P-C4' energy: -82.188 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -92.517 Dist. restrs. and SS energy: 32.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -982.803358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.803358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.727806 (E_RNA) where: Base-Base interactions energy: -694.978 where: short stacking energy: -251.580 Base-Backbone interact. energy: -0.551 local terms energy: -348.199182 where: bonds (distance) C4'-P energy: -75.719 bonds (distance) P-C4' energy: -91.869 flat angles C4'-P-C4' energy: -72.564 flat angles P-C4'-P energy: -65.118 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 60.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -986.121665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.121665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.291908 (E_RNA) where: Base-Base interactions energy: -669.251 where: short stacking energy: -239.900 Base-Backbone interact. energy: -0.946 local terms energy: -342.094884 where: bonds (distance) C4'-P energy: -79.764 bonds (distance) P-C4' energy: -86.483 flat angles C4'-P-C4' energy: -78.625 flat angles P-C4'-P energy: -57.984 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 26.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -896.642496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.642496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.882533 (E_RNA) where: Base-Base interactions energy: -617.187 where: short stacking energy: -241.742 Base-Backbone interact. energy: -3.151 local terms energy: -306.544240 where: bonds (distance) C4'-P energy: -78.564 bonds (distance) P-C4' energy: -72.462 flat angles C4'-P-C4' energy: -76.144 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 30.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1561.654621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.654621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.829513 (E_RNA) where: Base-Base interactions energy: -1072.242 where: short stacking energy: -470.097 Base-Backbone interact. energy: -1.552 local terms energy: -493.035040 where: bonds (distance) C4'-P energy: -102.862 bonds (distance) P-C4' energy: -91.909 flat angles C4'-P-C4' energy: -103.011 flat angles P-C4'-P energy: -67.627 tors. eta vs tors. theta energy: -127.626 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1473.944823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.944823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.323858 (E_RNA) where: Base-Base interactions energy: -1020.102 where: short stacking energy: -414.055 Base-Backbone interact. energy: -4.545 local terms energy: -468.677179 where: bonds (distance) C4'-P energy: -92.675 bonds (distance) P-C4' energy: -105.703 flat angles C4'-P-C4' energy: -96.785 flat angles P-C4'-P energy: -63.299 tors. eta vs tors. theta energy: -110.216 Dist. restrs. and SS energy: 19.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1516.833696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.833696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.203683 (E_RNA) where: Base-Base interactions energy: -1030.270 where: short stacking energy: -429.951 Base-Backbone interact. energy: -4.450 local terms energy: -488.484407 where: bonds (distance) C4'-P energy: -95.480 bonds (distance) P-C4' energy: -101.628 flat angles C4'-P-C4' energy: -99.503 flat angles P-C4'-P energy: -79.916 tors. eta vs tors. theta energy: -111.957 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1319.632511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.632511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.958381 (E_RNA) where: Base-Base interactions energy: -914.813 where: short stacking energy: -376.822 Base-Backbone interact. energy: -2.499 local terms energy: -415.647060 where: bonds (distance) C4'-P energy: -84.859 bonds (distance) P-C4' energy: -93.185 flat angles C4'-P-C4' energy: -92.322 flat angles P-C4'-P energy: -69.293 tors. eta vs tors. theta energy: -75.988 Dist. restrs. and SS energy: 13.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1277.095799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.095799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.063047 (E_RNA) where: Base-Base interactions energy: -875.951 where: short stacking energy: -331.242 Base-Backbone interact. energy: -0.615 local terms energy: -419.497301 where: bonds (distance) C4'-P energy: -79.113 bonds (distance) P-C4' energy: -93.000 flat angles C4'-P-C4' energy: -102.343 flat angles P-C4'-P energy: -56.733 tors. eta vs tors. theta energy: -88.309 Dist. restrs. and SS energy: 18.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1192.359985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.359985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.208382 (E_RNA) where: Base-Base interactions energy: -839.207 where: short stacking energy: -349.888 Base-Backbone interact. energy: -3.037 local terms energy: -405.964142 where: bonds (distance) C4'-P energy: -94.018 bonds (distance) P-C4' energy: -88.536 flat angles C4'-P-C4' energy: -98.060 flat angles P-C4'-P energy: -46.937 tors. eta vs tors. theta energy: -78.412 Dist. restrs. and SS energy: 55.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1131.144971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.144971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.920429 (E_RNA) where: Base-Base interactions energy: -776.726 where: short stacking energy: -299.240 Base-Backbone interact. energy: -1.112 local terms energy: -386.082207 where: bonds (distance) C4'-P energy: -85.123 bonds (distance) P-C4' energy: -92.722 flat angles C4'-P-C4' energy: -82.755 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -82.565 Dist. restrs. and SS energy: 32.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -927.487582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.487582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.594075 (E_RNA) where: Base-Base interactions energy: -654.184 where: short stacking energy: -263.400 Base-Backbone interact. energy: 2.992 local terms energy: -341.401954 where: bonds (distance) C4'-P energy: -77.729 bonds (distance) P-C4' energy: -79.100 flat angles C4'-P-C4' energy: -85.777 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 65.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1005.331415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.331415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.761552 (E_RNA) where: Base-Base interactions energy: -688.965 where: short stacking energy: -275.283 Base-Backbone interact. energy: 2.823 local terms energy: -346.620116 where: bonds (distance) C4'-P energy: -79.485 bonds (distance) P-C4' energy: -78.342 flat angles C4'-P-C4' energy: -72.179 flat angles P-C4'-P energy: -63.053 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: 27.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -914.147904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.147904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.657999 (E_RNA) where: Base-Base interactions energy: -639.908 where: short stacking energy: -276.593 Base-Backbone interact. energy: -2.691 local terms energy: -309.058373 where: bonds (distance) C4'-P energy: -68.147 bonds (distance) P-C4' energy: -82.115 flat angles C4'-P-C4' energy: -79.408 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 37.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1598.402926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.402926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.994319 (E_RNA) where: Base-Base interactions energy: -1083.783 where: short stacking energy: -474.478 Base-Backbone interact. energy: -0.484 local terms energy: -517.726504 where: bonds (distance) C4'-P energy: -103.273 bonds (distance) P-C4' energy: -93.644 flat angles C4'-P-C4' energy: -118.533 flat angles P-C4'-P energy: -73.014 tors. eta vs tors. theta energy: -129.263 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1581.896956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.896956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.119287 (E_RNA) where: Base-Base interactions energy: -1091.631 where: short stacking energy: -456.563 Base-Backbone interact. energy: -1.656 local terms energy: -492.831762 where: bonds (distance) C4'-P energy: -103.526 bonds (distance) P-C4' energy: -96.535 flat angles C4'-P-C4' energy: -100.226 flat angles P-C4'-P energy: -69.338 tors. eta vs tors. theta energy: -123.207 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1481.627085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.627085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.981712 (E_RNA) where: Base-Base interactions energy: -1040.483 where: short stacking energy: -417.694 Base-Backbone interact. energy: -1.243 local terms energy: -446.255862 where: bonds (distance) C4'-P energy: -88.764 bonds (distance) P-C4' energy: -96.986 flat angles C4'-P-C4' energy: -105.994 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -97.092 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1341.007400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.007400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.411189 (E_RNA) where: Base-Base interactions energy: -894.861 where: short stacking energy: -375.161 Base-Backbone interact. energy: -3.711 local terms energy: -454.838708 where: bonds (distance) C4'-P energy: -96.573 bonds (distance) P-C4' energy: -109.353 flat angles C4'-P-C4' energy: -94.506 flat angles P-C4'-P energy: -73.307 tors. eta vs tors. theta energy: -81.099 Dist. restrs. and SS energy: 12.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1315.199637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.199637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.550742 (E_RNA) where: Base-Base interactions energy: -914.489 where: short stacking energy: -365.322 Base-Backbone interact. energy: -2.342 local terms energy: -414.719192 where: bonds (distance) C4'-P energy: -82.533 bonds (distance) P-C4' energy: -90.354 flat angles C4'-P-C4' energy: -97.745 flat angles P-C4'-P energy: -60.971 tors. eta vs tors. theta energy: -83.116 Dist. restrs. and SS energy: 16.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1211.064063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.064063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.632539 (E_RNA) where: Base-Base interactions energy: -839.941 where: short stacking energy: -343.924 Base-Backbone interact. energy: 2.430 local terms energy: -415.121774 where: bonds (distance) C4'-P energy: -85.188 bonds (distance) P-C4' energy: -96.155 flat angles C4'-P-C4' energy: -90.263 flat angles P-C4'-P energy: -58.780 tors. eta vs tors. theta energy: -84.736 Dist. restrs. and SS energy: 41.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1136.406019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.406019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.731905 (E_RNA) where: Base-Base interactions energy: -800.866 where: short stacking energy: -307.666 Base-Backbone interact. energy: -2.541 local terms energy: -366.324758 where: bonds (distance) C4'-P energy: -95.664 bonds (distance) P-C4' energy: -77.704 flat angles C4'-P-C4' energy: -76.628 flat angles P-C4'-P energy: -49.971 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: 33.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1083.849589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.849589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.032810 (E_RNA) where: Base-Base interactions energy: -768.320 where: short stacking energy: -294.997 Base-Backbone interact. energy: -0.915 local terms energy: -334.798015 where: bonds (distance) C4'-P energy: -75.224 bonds (distance) P-C4' energy: -71.541 flat angles C4'-P-C4' energy: -82.180 flat angles P-C4'-P energy: -51.696 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: 20.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -933.679462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.679462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.848938 (E_RNA) where: Base-Base interactions energy: -635.607 where: short stacking energy: -243.017 Base-Backbone interact. energy: -3.063 local terms energy: -346.178778 where: bonds (distance) C4'-P energy: -68.787 bonds (distance) P-C4' energy: -100.173 flat angles C4'-P-C4' energy: -80.891 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 51.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -922.765200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.765200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.547909 (E_RNA) where: Base-Base interactions energy: -642.878 where: short stacking energy: -257.076 Base-Backbone interact. energy: 0.549 local terms energy: -312.219771 where: bonds (distance) C4'-P energy: -69.178 bonds (distance) P-C4' energy: -88.864 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -58.140 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 31.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1610.345290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.345290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.570241 (E_RNA) where: Base-Base interactions energy: -1095.080 where: short stacking energy: -460.993 Base-Backbone interact. energy: -2.121 local terms energy: -518.368373 where: bonds (distance) C4'-P energy: -94.674 bonds (distance) P-C4' energy: -110.418 flat angles C4'-P-C4' energy: -113.748 flat angles P-C4'-P energy: -80.617 tors. eta vs tors. theta energy: -118.911 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1574.166433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.166433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.498918 (E_RNA) where: Base-Base interactions energy: -1067.921 where: short stacking energy: -453.771 Base-Backbone interact. energy: -3.618 local terms energy: -509.959875 where: bonds (distance) C4'-P energy: -104.255 bonds (distance) P-C4' energy: -108.227 flat angles C4'-P-C4' energy: -100.345 flat angles P-C4'-P energy: -74.253 tors. eta vs tors. theta energy: -122.881 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1448.751180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.751180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.690853 (E_RNA) where: Base-Base interactions energy: -1010.975 where: short stacking energy: -418.222 Base-Backbone interact. energy: 5.593 local terms energy: -449.308377 where: bonds (distance) C4'-P energy: -101.420 bonds (distance) P-C4' energy: -94.584 flat angles C4'-P-C4' energy: -91.421 flat angles P-C4'-P energy: -61.918 tors. eta vs tors. theta energy: -99.966 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1327.534417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.534417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.499348 (E_RNA) where: Base-Base interactions energy: -871.941 where: short stacking energy: -348.425 Base-Backbone interact. energy: -1.009 local terms energy: -464.548901 where: bonds (distance) C4'-P energy: -94.627 bonds (distance) P-C4' energy: -110.734 flat angles C4'-P-C4' energy: -94.545 flat angles P-C4'-P energy: -74.001 tors. eta vs tors. theta energy: -90.642 Dist. restrs. and SS energy: 9.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1327.340569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.340569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.435978 (E_RNA) where: Base-Base interactions energy: -894.043 where: short stacking energy: -335.517 Base-Backbone interact. energy: -1.786 local terms energy: -449.607307 where: bonds (distance) C4'-P energy: -97.432 bonds (distance) P-C4' energy: -107.971 flat angles C4'-P-C4' energy: -95.431 flat angles P-C4'-P energy: -68.432 tors. eta vs tors. theta energy: -80.342 Dist. restrs. and SS energy: 18.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1204.510647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.510647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.110934 (E_RNA) where: Base-Base interactions energy: -827.349 where: short stacking energy: -356.465 Base-Backbone interact. energy: 2.560 local terms energy: -424.321180 where: bonds (distance) C4'-P energy: -100.790 bonds (distance) P-C4' energy: -92.424 flat angles C4'-P-C4' energy: -90.380 flat angles P-C4'-P energy: -59.167 tors. eta vs tors. theta energy: -81.560 Dist. restrs. and SS energy: 44.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1219.861711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.861711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.870919 (E_RNA) where: Base-Base interactions energy: -815.111 where: short stacking energy: -323.801 Base-Backbone interact. energy: -1.634 local terms energy: -415.125610 where: bonds (distance) C4'-P energy: -84.727 bonds (distance) P-C4' energy: -96.777 flat angles C4'-P-C4' energy: -104.896 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -78.722 Dist. restrs. and SS energy: 12.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1116.336169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.336169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.532740 (E_RNA) where: Base-Base interactions energy: -769.986 where: short stacking energy: -295.946 Base-Backbone interact. energy: 0.291 local terms energy: -395.838124 where: bonds (distance) C4'-P energy: -96.238 bonds (distance) P-C4' energy: -88.454 flat angles C4'-P-C4' energy: -91.552 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: 49.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1027.915845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.915845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.995166 (E_RNA) where: Base-Base interactions energy: -680.095 where: short stacking energy: -285.516 Base-Backbone interact. energy: -4.060 local terms energy: -368.840666 where: bonds (distance) C4'-P energy: -91.442 bonds (distance) P-C4' energy: -80.056 flat angles C4'-P-C4' energy: -87.663 flat angles P-C4'-P energy: -50.896 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: 25.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -940.429954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.429954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.430404 (E_RNA) where: Base-Base interactions energy: -673.451 where: short stacking energy: -265.481 Base-Backbone interact. energy: 1.130 local terms energy: -317.108914 where: bonds (distance) C4'-P energy: -84.635 bonds (distance) P-C4' energy: -78.078 flat angles C4'-P-C4' energy: -74.653 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 49.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1599.343201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.343201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.645635 (E_RNA) where: Base-Base interactions energy: -1093.912 where: short stacking energy: -461.886 Base-Backbone interact. energy: -1.494 local terms energy: -507.239661 where: bonds (distance) C4'-P energy: -93.622 bonds (distance) P-C4' energy: -112.334 flat angles C4'-P-C4' energy: -115.409 flat angles P-C4'-P energy: -70.531 tors. eta vs tors. theta energy: -115.343 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1577.053147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.053147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.010562 (E_RNA) where: Base-Base interactions energy: -1081.682 where: short stacking energy: -441.259 Base-Backbone interact. energy: -3.345 local terms energy: -496.983927 where: bonds (distance) C4'-P energy: -108.212 bonds (distance) P-C4' energy: -94.540 flat angles C4'-P-C4' energy: -103.180 flat angles P-C4'-P energy: -71.611 tors. eta vs tors. theta energy: -119.440 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1425.249276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.249276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.203913 (E_RNA) where: Base-Base interactions energy: -989.906 where: short stacking energy: -394.696 Base-Backbone interact. energy: -4.158 local terms energy: -440.139712 where: bonds (distance) C4'-P energy: -84.760 bonds (distance) P-C4' energy: -105.734 flat angles C4'-P-C4' energy: -96.998 flat angles P-C4'-P energy: -59.698 tors. eta vs tors. theta energy: -92.950 Dist. restrs. and SS energy: 8.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1380.618496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.618496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.372892 (E_RNA) where: Base-Base interactions energy: -962.919 where: short stacking energy: -378.872 Base-Backbone interact. energy: 0.599 local terms energy: -427.052202 where: bonds (distance) C4'-P energy: -84.801 bonds (distance) P-C4' energy: -88.419 flat angles C4'-P-C4' energy: -104.108 flat angles P-C4'-P energy: -59.415 tors. eta vs tors. theta energy: -90.309 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1288.927263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.927263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.308914 (E_RNA) where: Base-Base interactions energy: -908.692 where: short stacking energy: -344.821 Base-Backbone interact. energy: -4.267 local terms energy: -386.349340 where: bonds (distance) C4'-P energy: -83.924 bonds (distance) P-C4' energy: -94.095 flat angles C4'-P-C4' energy: -84.149 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1275.167172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.167172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.690341 (E_RNA) where: Base-Base interactions energy: -871.005 where: short stacking energy: -355.091 Base-Backbone interact. energy: -1.969 local terms energy: -413.716662 where: bonds (distance) C4'-P energy: -93.391 bonds (distance) P-C4' energy: -81.457 flat angles C4'-P-C4' energy: -95.451 flat angles P-C4'-P energy: -68.658 tors. eta vs tors. theta energy: -74.759 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1134.693911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.693911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.902742 (E_RNA) where: Base-Base interactions energy: -783.283 where: short stacking energy: -301.380 Base-Backbone interact. energy: -2.115 local terms energy: -391.504607 where: bonds (distance) C4'-P energy: -87.663 bonds (distance) P-C4' energy: -72.987 flat angles C4'-P-C4' energy: -101.837 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -72.549 Dist. restrs. and SS energy: 42.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1098.883166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.883166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.234504 (E_RNA) where: Base-Base interactions energy: -771.199 where: short stacking energy: -289.515 Base-Backbone interact. energy: 0.278 local terms energy: -343.313399 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -71.658 flat angles C4'-P-C4' energy: -101.362 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -62.217 Dist. restrs. and SS energy: 15.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1044.611294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.611294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.543589 (E_RNA) where: Base-Base interactions energy: -716.494 where: short stacking energy: -293.771 Base-Backbone interact. energy: -0.031 local terms energy: -365.018227 where: bonds (distance) C4'-P energy: -86.612 bonds (distance) P-C4' energy: -85.891 flat angles C4'-P-C4' energy: -89.723 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: 36.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -973.441008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.441008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.761117 (E_RNA) where: Base-Base interactions energy: -687.125 where: short stacking energy: -262.345 Base-Backbone interact. energy: -1.660 local terms energy: -320.975961 where: bonds (distance) C4'-P energy: -83.329 bonds (distance) P-C4' energy: -62.038 flat angles C4'-P-C4' energy: -81.562 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 36.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1625.979451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.979451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.887195 (E_RNA) where: Base-Base interactions energy: -1094.014 where: short stacking energy: -467.406 Base-Backbone interact. energy: -4.015 local terms energy: -533.857750 where: bonds (distance) C4'-P energy: -106.283 bonds (distance) P-C4' energy: -114.051 flat angles C4'-P-C4' energy: -110.392 flat angles P-C4'-P energy: -81.659 tors. eta vs tors. theta energy: -121.472 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1566.766031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.766031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.903786 (E_RNA) where: Base-Base interactions energy: -1082.387 where: short stacking energy: -451.769 Base-Backbone interact. energy: -3.308 local terms energy: -486.208855 where: bonds (distance) C4'-P energy: -92.301 bonds (distance) P-C4' energy: -100.946 flat angles C4'-P-C4' energy: -103.435 flat angles P-C4'-P energy: -75.702 tors. eta vs tors. theta energy: -113.824 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1460.367947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.367947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.158330 (E_RNA) where: Base-Base interactions energy: -995.450 where: short stacking energy: -414.531 Base-Backbone interact. energy: 2.606 local terms energy: -479.313886 where: bonds (distance) C4'-P energy: -93.092 bonds (distance) P-C4' energy: -94.936 flat angles C4'-P-C4' energy: -109.583 flat angles P-C4'-P energy: -71.849 tors. eta vs tors. theta energy: -109.854 Dist. restrs. and SS energy: 11.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1379.128977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.128977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.091864 (E_RNA) where: Base-Base interactions energy: -934.674 where: short stacking energy: -372.478 Base-Backbone interact. energy: -0.206 local terms energy: -452.211923 where: bonds (distance) C4'-P energy: -87.326 bonds (distance) P-C4' energy: -113.117 flat angles C4'-P-C4' energy: -113.771 flat angles P-C4'-P energy: -53.661 tors. eta vs tors. theta energy: -84.337 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1301.466579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.466579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.888784 (E_RNA) where: Base-Base interactions energy: -890.556 where: short stacking energy: -363.545 Base-Backbone interact. energy: -1.365 local terms energy: -422.968395 where: bonds (distance) C4'-P energy: -90.091 bonds (distance) P-C4' energy: -92.430 flat angles C4'-P-C4' energy: -99.395 flat angles P-C4'-P energy: -53.754 tors. eta vs tors. theta energy: -87.298 Dist. restrs. and SS energy: 13.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1233.442187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.442187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.179430 (E_RNA) where: Base-Base interactions energy: -860.031 where: short stacking energy: -315.027 Base-Backbone interact. energy: 1.293 local terms energy: -382.441901 where: bonds (distance) C4'-P energy: -87.736 bonds (distance) P-C4' energy: -83.053 flat angles C4'-P-C4' energy: -86.632 flat angles P-C4'-P energy: -47.656 tors. eta vs tors. theta energy: -77.365 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1145.252407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.252407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.354824 (E_RNA) where: Base-Base interactions energy: -757.902 where: short stacking energy: -313.826 Base-Backbone interact. energy: -2.161 local terms energy: -404.291852 where: bonds (distance) C4'-P energy: -94.006 bonds (distance) P-C4' energy: -88.608 flat angles C4'-P-C4' energy: -88.646 flat angles P-C4'-P energy: -62.602 tors. eta vs tors. theta energy: -70.430 Dist. restrs. and SS energy: 19.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1118.788574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.788574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.462503 (E_RNA) where: Base-Base interactions energy: -789.050 where: short stacking energy: -320.088 Base-Backbone interact. energy: 10.075 local terms energy: -382.488097 where: bonds (distance) C4'-P energy: -81.164 bonds (distance) P-C4' energy: -99.474 flat angles C4'-P-C4' energy: -84.881 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -76.260 Dist. restrs. and SS energy: 42.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1052.705182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.705182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.373572 (E_RNA) where: Base-Base interactions energy: -720.209 where: short stacking energy: -281.181 Base-Backbone interact. energy: -2.931 local terms energy: -363.234228 where: bonds (distance) C4'-P energy: -82.722 bonds (distance) P-C4' energy: -86.587 flat angles C4'-P-C4' energy: -91.259 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -61.942 Dist. restrs. and SS energy: 33.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1032.264335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.264335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.025900 (E_RNA) where: Base-Base interactions energy: -763.531 where: short stacking energy: -284.458 Base-Backbone interact. energy: -1.942 local terms energy: -303.552902 where: bonds (distance) C4'-P energy: -86.173 bonds (distance) P-C4' energy: -77.784 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 36.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1631.972080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.972080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.035316 (E_RNA) where: Base-Base interactions energy: -1135.304 where: short stacking energy: -476.171 Base-Backbone interact. energy: -1.352 local terms energy: -500.379254 where: bonds (distance) C4'-P energy: -86.853 bonds (distance) P-C4' energy: -96.570 flat angles C4'-P-C4' energy: -111.026 flat angles P-C4'-P energy: -87.396 tors. eta vs tors. theta energy: -118.533 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1568.153040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.153040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.247511 (E_RNA) where: Base-Base interactions energy: -1088.325 where: short stacking energy: -457.739 Base-Backbone interact. energy: -1.618 local terms energy: -482.304034 where: bonds (distance) C4'-P energy: -100.840 bonds (distance) P-C4' energy: -88.056 flat angles C4'-P-C4' energy: -92.696 flat angles P-C4'-P energy: -78.955 tors. eta vs tors. theta energy: -121.756 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1461.792228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.792228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.170692 (E_RNA) where: Base-Base interactions energy: -1001.623 where: short stacking energy: -417.172 Base-Backbone interact. energy: -0.104 local terms energy: -466.443636 where: bonds (distance) C4'-P energy: -100.286 bonds (distance) P-C4' energy: -79.516 flat angles C4'-P-C4' energy: -108.876 flat angles P-C4'-P energy: -63.983 tors. eta vs tors. theta energy: -113.783 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1380.133324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.133324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.143354 (E_RNA) where: Base-Base interactions energy: -952.161 where: short stacking energy: -402.922 Base-Backbone interact. energy: 0.936 local terms energy: -445.918627 where: bonds (distance) C4'-P energy: -86.082 bonds (distance) P-C4' energy: -105.021 flat angles C4'-P-C4' energy: -96.635 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -100.499 Dist. restrs. and SS energy: 17.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1320.849380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.849380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.657512 (E_RNA) where: Base-Base interactions energy: -898.126 where: short stacking energy: -327.428 Base-Backbone interact. energy: -2.085 local terms energy: -432.446849 where: bonds (distance) C4'-P energy: -77.415 bonds (distance) P-C4' energy: -113.608 flat angles C4'-P-C4' energy: -95.462 flat angles P-C4'-P energy: -72.463 tors. eta vs tors. theta energy: -73.500 Dist. restrs. and SS energy: 11.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1202.427233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.427233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.557865 (E_RNA) where: Base-Base interactions energy: -842.999 where: short stacking energy: -357.335 Base-Backbone interact. energy: -3.980 local terms energy: -373.579161 where: bonds (distance) C4'-P energy: -80.555 bonds (distance) P-C4' energy: -74.105 flat angles C4'-P-C4' energy: -83.645 flat angles P-C4'-P energy: -50.149 tors. eta vs tors. theta energy: -85.125 Dist. restrs. and SS energy: 18.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1193.438122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.438122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.018718 (E_RNA) where: Base-Base interactions energy: -823.855 where: short stacking energy: -321.063 Base-Backbone interact. energy: -4.324 local terms energy: -373.839911 where: bonds (distance) C4'-P energy: -91.598 bonds (distance) P-C4' energy: -77.052 flat angles C4'-P-C4' energy: -79.835 flat angles P-C4'-P energy: -62.722 tors. eta vs tors. theta energy: -62.633 Dist. restrs. and SS energy: 8.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1096.522940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.522940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.099675 (E_RNA) where: Base-Base interactions energy: -753.964 where: short stacking energy: -310.983 Base-Backbone interact. energy: 1.151 local terms energy: -368.286834 where: bonds (distance) C4'-P energy: -84.320 bonds (distance) P-C4' energy: -82.420 flat angles C4'-P-C4' energy: -72.969 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -77.919 Dist. restrs. and SS energy: 24.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1019.544583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.544583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.026742 (E_RNA) where: Base-Base interactions energy: -722.231 where: short stacking energy: -297.610 Base-Backbone interact. energy: -1.246 local terms energy: -344.550603 where: bonds (distance) C4'-P energy: -79.840 bonds (distance) P-C4' energy: -98.590 flat angles C4'-P-C4' energy: -67.805 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: 48.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1122.696491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.696491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.131668 (E_RNA) where: Base-Base interactions energy: -781.755 where: short stacking energy: -295.446 Base-Backbone interact. energy: -2.609 local terms energy: -368.768233 where: bonds (distance) C4'-P energy: -75.514 bonds (distance) P-C4' energy: -90.807 flat angles C4'-P-C4' energy: -70.819 flat angles P-C4'-P energy: -64.985 tors. eta vs tors. theta energy: -66.643 Dist. restrs. and SS energy: 30.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1640.702168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.702168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.763172 (E_RNA) where: Base-Base interactions energy: -1139.859 where: short stacking energy: -507.265 Base-Backbone interact. energy: -2.170 local terms energy: -502.733603 where: bonds (distance) C4'-P energy: -94.245 bonds (distance) P-C4' energy: -107.514 flat angles C4'-P-C4' energy: -118.155 flat angles P-C4'-P energy: -62.227 tors. eta vs tors. theta energy: -120.592 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1536.331441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.331441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.844486 (E_RNA) where: Base-Base interactions energy: -1047.919 where: short stacking energy: -429.973 Base-Backbone interact. energy: -0.579 local terms energy: -491.346447 where: bonds (distance) C4'-P energy: -92.139 bonds (distance) P-C4' energy: -108.822 flat angles C4'-P-C4' energy: -100.074 flat angles P-C4'-P energy: -75.167 tors. eta vs tors. theta energy: -115.146 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1478.996440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.996440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.690345 (E_RNA) where: Base-Base interactions energy: -998.179 where: short stacking energy: -392.019 Base-Backbone interact. energy: -2.102 local terms energy: -483.408896 where: bonds (distance) C4'-P energy: -96.725 bonds (distance) P-C4' energy: -108.286 flat angles C4'-P-C4' energy: -111.286 flat angles P-C4'-P energy: -67.025 tors. eta vs tors. theta energy: -100.086 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1398.887249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.887249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.144092 (E_RNA) where: Base-Base interactions energy: -954.048 where: short stacking energy: -388.105 Base-Backbone interact. energy: -1.323 local terms energy: -459.773366 where: bonds (distance) C4'-P energy: -89.020 bonds (distance) P-C4' energy: -98.194 flat angles C4'-P-C4' energy: -107.475 flat angles P-C4'-P energy: -58.172 tors. eta vs tors. theta energy: -106.913 Dist. restrs. and SS energy: 16.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1328.225177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.225177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.292409 (E_RNA) where: Base-Base interactions energy: -910.737 where: short stacking energy: -379.997 Base-Backbone interact. energy: -6.132 local terms energy: -424.423753 where: bonds (distance) C4'-P energy: -72.897 bonds (distance) P-C4' energy: -96.545 flat angles C4'-P-C4' energy: -98.711 flat angles P-C4'-P energy: -63.553 tors. eta vs tors. theta energy: -92.717 Dist. restrs. and SS energy: 13.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1231.621983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.621983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.608073 (E_RNA) where: Base-Base interactions energy: -851.396 where: short stacking energy: -345.444 Base-Backbone interact. energy: 2.586 local terms energy: -393.798807 where: bonds (distance) C4'-P energy: -93.614 bonds (distance) P-C4' energy: -92.270 flat angles C4'-P-C4' energy: -79.404 flat angles P-C4'-P energy: -57.066 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: 10.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1143.908671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.908671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.325319 (E_RNA) where: Base-Base interactions energy: -774.011 where: short stacking energy: -306.362 Base-Backbone interact. energy: -1.865 local terms energy: -384.449601 where: bonds (distance) C4'-P energy: -66.889 bonds (distance) P-C4' energy: -108.594 flat angles C4'-P-C4' energy: -92.957 flat angles P-C4'-P energy: -50.538 tors. eta vs tors. theta energy: -65.472 Dist. restrs. and SS energy: 16.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1094.036182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.036182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.445799 (E_RNA) where: Base-Base interactions energy: -752.886 where: short stacking energy: -289.151 Base-Backbone interact. energy: 1.055 local terms energy: -370.614385 where: bonds (distance) C4'-P energy: -73.852 bonds (distance) P-C4' energy: -88.754 flat angles C4'-P-C4' energy: -97.178 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: 28.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1101.491667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.491667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.349792 (E_RNA) where: Base-Base interactions energy: -772.858 where: short stacking energy: -314.980 Base-Backbone interact. energy: -1.644 local terms energy: -353.848051 where: bonds (distance) C4'-P energy: -91.443 bonds (distance) P-C4' energy: -76.587 flat angles C4'-P-C4' energy: -83.070 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: 26.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -969.978093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.978093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.304905 (E_RNA) where: Base-Base interactions energy: -685.017 where: short stacking energy: -295.961 Base-Backbone interact. energy: 4.752 local terms energy: -347.040523 where: bonds (distance) C4'-P energy: -82.146 bonds (distance) P-C4' energy: -83.163 flat angles C4'-P-C4' energy: -76.575 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -65.494 Dist. restrs. and SS energy: 57.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1659.388659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.388659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.714537 (E_RNA) where: Base-Base interactions energy: -1149.046 where: short stacking energy: -493.152 Base-Backbone interact. energy: -2.533 local terms energy: -511.135700 where: bonds (distance) C4'-P energy: -102.618 bonds (distance) P-C4' energy: -95.416 flat angles C4'-P-C4' energy: -102.837 flat angles P-C4'-P energy: -69.082 tors. eta vs tors. theta energy: -141.183 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1555.002047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.002047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.037651 (E_RNA) where: Base-Base interactions energy: -1051.089 where: short stacking energy: -443.465 Base-Backbone interact. energy: -2.239 local terms energy: -506.709901 where: bonds (distance) C4'-P energy: -102.481 bonds (distance) P-C4' energy: -101.481 flat angles C4'-P-C4' energy: -104.738 flat angles P-C4'-P energy: -75.123 tors. eta vs tors. theta energy: -122.887 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1493.514612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.514612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.953474 (E_RNA) where: Base-Base interactions energy: -1024.928 where: short stacking energy: -418.106 Base-Backbone interact. energy: 1.199 local terms energy: -478.224029 where: bonds (distance) C4'-P energy: -95.370 bonds (distance) P-C4' energy: -101.954 flat angles C4'-P-C4' energy: -109.080 flat angles P-C4'-P energy: -68.617 tors. eta vs tors. theta energy: -103.202 Dist. restrs. and SS energy: 8.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1413.828659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.828659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.316339 (E_RNA) where: Base-Base interactions energy: -985.761 where: short stacking energy: -407.164 Base-Backbone interact. energy: 0.021 local terms energy: -444.576377 where: bonds (distance) C4'-P energy: -75.728 bonds (distance) P-C4' energy: -98.913 flat angles C4'-P-C4' energy: -106.745 flat angles P-C4'-P energy: -53.745 tors. eta vs tors. theta energy: -109.445 Dist. restrs. and SS energy: 16.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1331.095627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.095627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.855614 (E_RNA) where: Base-Base interactions energy: -899.208 where: short stacking energy: -368.986 Base-Backbone interact. energy: 1.400 local terms energy: -447.046684 where: bonds (distance) C4'-P energy: -109.033 bonds (distance) P-C4' energy: -95.933 flat angles C4'-P-C4' energy: -92.822 flat angles P-C4'-P energy: -61.391 tors. eta vs tors. theta energy: -87.868 Dist. restrs. and SS energy: 13.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1209.397585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.397585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.773724 (E_RNA) where: Base-Base interactions energy: -814.824 where: short stacking energy: -327.624 Base-Backbone interact. energy: 3.736 local terms energy: -407.685649 where: bonds (distance) C4'-P energy: -94.672 bonds (distance) P-C4' energy: -103.441 flat angles C4'-P-C4' energy: -87.824 flat angles P-C4'-P energy: -53.824 tors. eta vs tors. theta energy: -67.924 Dist. restrs. and SS energy: 9.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1211.603596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.603596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.959332 (E_RNA) where: Base-Base interactions energy: -810.984 where: short stacking energy: -326.443 Base-Backbone interact. energy: 4.130 local terms energy: -415.105435 where: bonds (distance) C4'-P energy: -87.594 bonds (distance) P-C4' energy: -95.719 flat angles C4'-P-C4' energy: -99.303 flat angles P-C4'-P energy: -48.308 tors. eta vs tors. theta energy: -84.182 Dist. restrs. and SS energy: 10.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1109.880697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.880697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.148943 (E_RNA) where: Base-Base interactions energy: -776.505 where: short stacking energy: -322.351 Base-Backbone interact. energy: -3.160 local terms energy: -365.484303 where: bonds (distance) C4'-P energy: -87.592 bonds (distance) P-C4' energy: -79.470 flat angles C4'-P-C4' energy: -83.701 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -76.254 Dist. restrs. and SS energy: 35.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1133.721456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.721456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.793144 (E_RNA) where: Base-Base interactions energy: -799.136 where: short stacking energy: -308.961 Base-Backbone interact. energy: -1.014 local terms energy: -353.643145 where: bonds (distance) C4'-P energy: -83.147 bonds (distance) P-C4' energy: -83.640 flat angles C4'-P-C4' energy: -80.767 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -65.710 Dist. restrs. and SS energy: 20.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -956.135214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.135214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.557956 (E_RNA) where: Base-Base interactions energy: -665.899 where: short stacking energy: -285.524 Base-Backbone interact. energy: -1.493 local terms energy: -341.166382 where: bonds (distance) C4'-P energy: -84.810 bonds (distance) P-C4' energy: -67.605 flat angles C4'-P-C4' energy: -68.199 flat angles P-C4'-P energy: -58.684 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 52.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1671.027026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.027026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.073048 (E_RNA) where: Base-Base interactions energy: -1125.893 where: short stacking energy: -495.182 Base-Backbone interact. energy: -3.642 local terms energy: -545.538470 where: bonds (distance) C4'-P energy: -104.589 bonds (distance) P-C4' energy: -101.238 flat angles C4'-P-C4' energy: -122.168 flat angles P-C4'-P energy: -87.264 tors. eta vs tors. theta energy: -130.280 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1568.987926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.987926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.456762 (E_RNA) where: Base-Base interactions energy: -1073.031 where: short stacking energy: -453.854 Base-Backbone interact. energy: -1.391 local terms energy: -498.035256 where: bonds (distance) C4'-P energy: -98.839 bonds (distance) P-C4' energy: -115.462 flat angles C4'-P-C4' energy: -100.301 flat angles P-C4'-P energy: -66.449 tors. eta vs tors. theta energy: -116.983 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1476.217705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.217705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.221512 (E_RNA) where: Base-Base interactions energy: -990.423 where: short stacking energy: -404.789 Base-Backbone interact. energy: -3.040 local terms energy: -488.758524 where: bonds (distance) C4'-P energy: -104.640 bonds (distance) P-C4' energy: -96.923 flat angles C4'-P-C4' energy: -114.764 flat angles P-C4'-P energy: -62.248 tors. eta vs tors. theta energy: -110.183 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1441.812454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.812454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.242891 (E_RNA) where: Base-Base interactions energy: -995.227 where: short stacking energy: -405.692 Base-Backbone interact. energy: -0.937 local terms energy: -464.078394 where: bonds (distance) C4'-P energy: -80.693 bonds (distance) P-C4' energy: -90.633 flat angles C4'-P-C4' energy: -111.017 flat angles P-C4'-P energy: -67.877 tors. eta vs tors. theta energy: -113.858 Dist. restrs. and SS energy: 18.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1352.631014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.631014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.031191 (E_RNA) where: Base-Base interactions energy: -919.811 where: short stacking energy: -352.010 Base-Backbone interact. energy: -1.888 local terms energy: -440.332226 where: bonds (distance) C4'-P energy: -93.817 bonds (distance) P-C4' energy: -99.069 flat angles C4'-P-C4' energy: -98.057 flat angles P-C4'-P energy: -62.363 tors. eta vs tors. theta energy: -87.027 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1225.644071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.644071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.585232 (E_RNA) where: Base-Base interactions energy: -827.953 where: short stacking energy: -339.860 Base-Backbone interact. energy: -0.907 local terms energy: -405.725409 where: bonds (distance) C4'-P energy: -80.613 bonds (distance) P-C4' energy: -93.998 flat angles C4'-P-C4' energy: -94.472 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -90.191 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1176.449950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.449950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.150256 (E_RNA) where: Base-Base interactions energy: -795.877 where: short stacking energy: -314.084 Base-Backbone interact. energy: -2.773 local terms energy: -392.500495 where: bonds (distance) C4'-P energy: -83.900 bonds (distance) P-C4' energy: -81.998 flat angles C4'-P-C4' energy: -93.031 flat angles P-C4'-P energy: -52.776 tors. eta vs tors. theta energy: -80.795 Dist. restrs. and SS energy: 14.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1180.266863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.266863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.582790 (E_RNA) where: Base-Base interactions energy: -822.645 where: short stacking energy: -311.002 Base-Backbone interact. energy: 0.348 local terms energy: -383.285343 where: bonds (distance) C4'-P energy: -83.459 bonds (distance) P-C4' energy: -90.883 flat angles C4'-P-C4' energy: -86.435 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -77.678 Dist. restrs. and SS energy: 25.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -988.254357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.254357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.238029 (E_RNA) where: Base-Base interactions energy: -691.626 where: short stacking energy: -271.453 Base-Backbone interact. energy: 3.025 local terms energy: -338.637400 where: bonds (distance) C4'-P energy: -77.809 bonds (distance) P-C4' energy: -76.365 flat angles C4'-P-C4' energy: -70.939 flat angles P-C4'-P energy: -50.010 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: 38.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1118.232536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.232536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.595271 (E_RNA) where: Base-Base interactions energy: -787.838 where: short stacking energy: -310.674 Base-Backbone interact. energy: 1.129 local terms energy: -354.886456 where: bonds (distance) C4'-P energy: -93.219 bonds (distance) P-C4' energy: -73.977 flat angles C4'-P-C4' energy: -82.818 flat angles P-C4'-P energy: -53.393 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 23.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1696.236679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.236679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.754368 (E_RNA) where: Base-Base interactions energy: -1174.115 where: short stacking energy: -520.513 Base-Backbone interact. energy: -2.968 local terms energy: -524.672191 where: bonds (distance) C4'-P energy: -110.485 bonds (distance) P-C4' energy: -90.138 flat angles C4'-P-C4' energy: -111.045 flat angles P-C4'-P energy: -74.733 tors. eta vs tors. theta energy: -138.271 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1566.807423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.807423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.115542 (E_RNA) where: Base-Base interactions energy: -1054.487 where: short stacking energy: -475.691 Base-Backbone interact. energy: 0.429 local terms energy: -519.058201 where: bonds (distance) C4'-P energy: -99.523 bonds (distance) P-C4' energy: -103.785 flat angles C4'-P-C4' energy: -104.620 flat angles P-C4'-P energy: -78.136 tors. eta vs tors. theta energy: -132.993 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1480.041155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.041155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.737088 (E_RNA) where: Base-Base interactions energy: -1007.798 where: short stacking energy: -402.999 Base-Backbone interact. energy: 0.173 local terms energy: -476.111861 where: bonds (distance) C4'-P energy: -97.605 bonds (distance) P-C4' energy: -107.319 flat angles C4'-P-C4' energy: -106.854 flat angles P-C4'-P energy: -54.765 tors. eta vs tors. theta energy: -109.569 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1445.424658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.424658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.575919 (E_RNA) where: Base-Base interactions energy: -975.671 where: short stacking energy: -409.985 Base-Backbone interact. energy: -1.784 local terms energy: -482.120222 where: bonds (distance) C4'-P energy: -94.469 bonds (distance) P-C4' energy: -87.171 flat angles C4'-P-C4' energy: -114.810 flat angles P-C4'-P energy: -67.624 tors. eta vs tors. theta energy: -118.045 Dist. restrs. and SS energy: 14.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1339.312704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.312704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.194082 (E_RNA) where: Base-Base interactions energy: -932.488 where: short stacking energy: -382.070 Base-Backbone interact. energy: -1.763 local terms energy: -414.943359 where: bonds (distance) C4'-P energy: -88.267 bonds (distance) P-C4' energy: -87.773 flat angles C4'-P-C4' energy: -94.035 flat angles P-C4'-P energy: -55.054 tors. eta vs tors. theta energy: -89.814 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1155.389819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.389819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.173032 (E_RNA) where: Base-Base interactions energy: -795.637 where: short stacking energy: -323.673 Base-Backbone interact. energy: -2.498 local terms energy: -371.037435 where: bonds (distance) C4'-P energy: -73.870 bonds (distance) P-C4' energy: -110.184 flat angles C4'-P-C4' energy: -76.767 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -66.958 Dist. restrs. and SS energy: 13.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1210.793751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.793751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.109363 (E_RNA) where: Base-Base interactions energy: -852.865 where: short stacking energy: -361.902 Base-Backbone interact. energy: -0.024 local terms energy: -373.220685 where: bonds (distance) C4'-P energy: -82.376 bonds (distance) P-C4' energy: -88.279 flat angles C4'-P-C4' energy: -79.103 flat angles P-C4'-P energy: -48.769 tors. eta vs tors. theta energy: -74.694 Dist. restrs. and SS energy: 15.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1174.083847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.083847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.323697 (E_RNA) where: Base-Base interactions energy: -818.445 where: short stacking energy: -305.575 Base-Backbone interact. energy: 8.001 local terms energy: -383.879825 where: bonds (distance) C4'-P energy: -87.698 bonds (distance) P-C4' energy: -89.095 flat angles C4'-P-C4' energy: -89.956 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -81.817 Dist. restrs. and SS energy: 20.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -993.769806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.769806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.541590 (E_RNA) where: Base-Base interactions energy: -690.213 where: short stacking energy: -295.477 Base-Backbone interact. energy: 0.671 local terms energy: -341.999673 where: bonds (distance) C4'-P energy: -73.482 bonds (distance) P-C4' energy: -77.632 flat angles C4'-P-C4' energy: -77.444 flat angles P-C4'-P energy: -57.250 tors. eta vs tors. theta energy: -56.192 Dist. restrs. and SS energy: 37.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1077.820399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.820399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.284938 (E_RNA) where: Base-Base interactions energy: -745.045 where: short stacking energy: -279.734 Base-Backbone interact. energy: 0.669 local terms energy: -351.909110 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -88.451 flat angles C4'-P-C4' energy: -82.499 flat angles P-C4'-P energy: -54.045 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: 18.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1673.267281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.267281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.198494 (E_RNA) where: Base-Base interactions energy: -1143.236 where: short stacking energy: -508.236 Base-Backbone interact. energy: -2.485 local terms energy: -532.477666 where: bonds (distance) C4'-P energy: -99.502 bonds (distance) P-C4' energy: -110.183 flat angles C4'-P-C4' energy: -103.984 flat angles P-C4'-P energy: -78.182 tors. eta vs tors. theta energy: -140.626 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1559.088592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.088592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.011034 (E_RNA) where: Base-Base interactions energy: -1044.421 where: short stacking energy: -424.453 Base-Backbone interact. energy: -1.043 local terms energy: -516.546420 where: bonds (distance) C4'-P energy: -113.318 bonds (distance) P-C4' energy: -95.941 flat angles C4'-P-C4' energy: -117.738 flat angles P-C4'-P energy: -75.065 tors. eta vs tors. theta energy: -114.485 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1457.664236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.664236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.075838 (E_RNA) where: Base-Base interactions energy: -978.616 where: short stacking energy: -389.480 Base-Backbone interact. energy: -2.677 local terms energy: -480.782381 where: bonds (distance) C4'-P energy: -90.187 bonds (distance) P-C4' energy: -99.951 flat angles C4'-P-C4' energy: -108.150 flat angles P-C4'-P energy: -74.894 tors. eta vs tors. theta energy: -107.601 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1419.404543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.404543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.466116 (E_RNA) where: Base-Base interactions energy: -965.367 where: short stacking energy: -396.611 Base-Backbone interact. energy: -2.176 local terms energy: -459.924016 where: bonds (distance) C4'-P energy: -102.215 bonds (distance) P-C4' energy: -93.185 flat angles C4'-P-C4' energy: -95.235 flat angles P-C4'-P energy: -69.211 tors. eta vs tors. theta energy: -100.079 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1293.570478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.570478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.563093 (E_RNA) where: Base-Base interactions energy: -885.990 where: short stacking energy: -350.400 Base-Backbone interact. energy: -2.806 local terms energy: -414.767802 where: bonds (distance) C4'-P energy: -93.140 bonds (distance) P-C4' energy: -91.158 flat angles C4'-P-C4' energy: -95.733 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -76.939 Dist. restrs. and SS energy: 9.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1236.231380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.231380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.356164 (E_RNA) where: Base-Base interactions energy: -858.566 where: short stacking energy: -364.021 Base-Backbone interact. energy: -1.222 local terms energy: -392.568574 where: bonds (distance) C4'-P energy: -78.197 bonds (distance) P-C4' energy: -92.523 flat angles C4'-P-C4' energy: -85.718 flat angles P-C4'-P energy: -60.931 tors. eta vs tors. theta energy: -75.198 Dist. restrs. and SS energy: 16.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1183.660253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.660253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.840115 (E_RNA) where: Base-Base interactions energy: -800.827 where: short stacking energy: -323.333 Base-Backbone interact. energy: -0.487 local terms energy: -401.527064 where: bonds (distance) C4'-P energy: -90.818 bonds (distance) P-C4' energy: -105.711 flat angles C4'-P-C4' energy: -85.993 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -78.356 Dist. restrs. and SS energy: 19.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1188.747537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.747537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.295117 (E_RNA) where: Base-Base interactions energy: -808.739 where: short stacking energy: -309.417 Base-Backbone interact. energy: 0.173 local terms energy: -398.729080 where: bonds (distance) C4'-P energy: -96.100 bonds (distance) P-C4' energy: -89.767 flat angles C4'-P-C4' energy: -89.775 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -79.165 Dist. restrs. and SS energy: 18.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1173.862833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.862833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.556005 (E_RNA) where: Base-Base interactions energy: -835.633 where: short stacking energy: -329.773 Base-Backbone interact. energy: -1.715 local terms energy: -350.208022 where: bonds (distance) C4'-P energy: -81.313 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -78.581 flat angles P-C4'-P energy: -51.017 tors. eta vs tors. theta energy: -74.122 Dist. restrs. and SS energy: 13.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1026.710649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.710649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.208532 (E_RNA) where: Base-Base interactions energy: -716.732 where: short stacking energy: -276.356 Base-Backbone interact. energy: -2.038 local terms energy: -348.438739 where: bonds (distance) C4'-P energy: -75.374 bonds (distance) P-C4' energy: -88.039 flat angles C4'-P-C4' energy: -79.188 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -62.220 Dist. restrs. and SS energy: 40.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1660.786024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.786024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.804450 (E_RNA) where: Base-Base interactions energy: -1110.758 where: short stacking energy: -477.974 Base-Backbone interact. energy: -5.211 local terms energy: -548.835339 where: bonds (distance) C4'-P energy: -112.375 bonds (distance) P-C4' energy: -105.042 flat angles C4'-P-C4' energy: -116.554 flat angles P-C4'-P energy: -81.774 tors. eta vs tors. theta energy: -133.090 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1569.994064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.994064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.035703 (E_RNA) where: Base-Base interactions energy: -1073.303 where: short stacking energy: -445.392 Base-Backbone interact. energy: -1.140 local terms energy: -498.592566 where: bonds (distance) C4'-P energy: -92.446 bonds (distance) P-C4' energy: -102.719 flat angles C4'-P-C4' energy: -106.410 flat angles P-C4'-P energy: -82.131 tors. eta vs tors. theta energy: -114.888 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1464.643561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.643561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.526995 (E_RNA) where: Base-Base interactions energy: -993.216 where: short stacking energy: -412.422 Base-Backbone interact. energy: -2.313 local terms energy: -473.997863 where: bonds (distance) C4'-P energy: -106.139 bonds (distance) P-C4' energy: -93.622 flat angles C4'-P-C4' energy: -99.018 flat angles P-C4'-P energy: -71.595 tors. eta vs tors. theta energy: -103.623 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1442.259710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.259710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.931988 (E_RNA) where: Base-Base interactions energy: -974.977 where: short stacking energy: -393.148 Base-Backbone interact. energy: -3.217 local terms energy: -472.737556 where: bonds (distance) C4'-P energy: -99.833 bonds (distance) P-C4' energy: -105.278 flat angles C4'-P-C4' energy: -105.338 flat angles P-C4'-P energy: -59.596 tors. eta vs tors. theta energy: -102.692 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1355.160691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.160691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.043997 (E_RNA) where: Base-Base interactions energy: -933.786 where: short stacking energy: -354.284 Base-Backbone interact. energy: 3.595 local terms energy: -431.853033 where: bonds (distance) C4'-P energy: -96.248 bonds (distance) P-C4' energy: -92.531 flat angles C4'-P-C4' energy: -104.064 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -90.694 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1273.490073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.490073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.579953 (E_RNA) where: Base-Base interactions energy: -862.541 where: short stacking energy: -355.635 Base-Backbone interact. energy: 0.585 local terms energy: -436.624105 where: bonds (distance) C4'-P energy: -94.560 bonds (distance) P-C4' energy: -93.117 flat angles C4'-P-C4' energy: -101.001 flat angles P-C4'-P energy: -53.576 tors. eta vs tors. theta energy: -94.371 Dist. restrs. and SS energy: 25.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1264.796154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.796154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.412345 (E_RNA) where: Base-Base interactions energy: -878.911 where: short stacking energy: -360.912 Base-Backbone interact. energy: -2.211 local terms energy: -391.290573 where: bonds (distance) C4'-P energy: -82.717 bonds (distance) P-C4' energy: -94.698 flat angles C4'-P-C4' energy: -73.292 flat angles P-C4'-P energy: -57.243 tors. eta vs tors. theta energy: -83.341 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1189.851615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.851615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.605238 (E_RNA) where: Base-Base interactions energy: -836.857 where: short stacking energy: -327.183 Base-Backbone interact. energy: -0.573 local terms energy: -372.174759 where: bonds (distance) C4'-P energy: -76.480 bonds (distance) P-C4' energy: -82.687 flat angles C4'-P-C4' energy: -85.008 flat angles P-C4'-P energy: -59.550 tors. eta vs tors. theta energy: -68.451 Dist. restrs. and SS energy: 19.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1104.923037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.923037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.442378 (E_RNA) where: Base-Base interactions energy: -755.991 where: short stacking energy: -319.646 Base-Backbone interact. energy: -2.705 local terms energy: -369.746753 where: bonds (distance) C4'-P energy: -73.737 bonds (distance) P-C4' energy: -76.127 flat angles C4'-P-C4' energy: -79.810 flat angles P-C4'-P energy: -61.999 tors. eta vs tors. theta energy: -78.075 Dist. restrs. and SS energy: 23.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1032.168141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.168141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.292348 (E_RNA) where: Base-Base interactions energy: -719.497 where: short stacking energy: -276.427 Base-Backbone interact. energy: 6.182 local terms energy: -352.978010 where: bonds (distance) C4'-P energy: -79.995 bonds (distance) P-C4' energy: -87.848 flat angles C4'-P-C4' energy: -76.475 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -58.186 Dist. restrs. and SS energy: 34.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1628.376436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.376436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.417873 (E_RNA) where: Base-Base interactions energy: -1120.116 where: short stacking energy: -476.863 Base-Backbone interact. energy: -0.124 local terms energy: -514.177705 where: bonds (distance) C4'-P energy: -97.216 bonds (distance) P-C4' energy: -103.057 flat angles C4'-P-C4' energy: -118.299 flat angles P-C4'-P energy: -63.383 tors. eta vs tors. theta energy: -132.223 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1646.561358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.561358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.285794 (E_RNA) where: Base-Base interactions energy: -1118.525 where: short stacking energy: -480.481 Base-Backbone interact. energy: -5.037 local terms energy: -526.724427 where: bonds (distance) C4'-P energy: -100.459 bonds (distance) P-C4' energy: -106.578 flat angles C4'-P-C4' energy: -118.113 flat angles P-C4'-P energy: -77.515 tors. eta vs tors. theta energy: -124.059 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1505.085798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.085798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.244959 (E_RNA) where: Base-Base interactions energy: -1014.185 where: short stacking energy: -419.462 Base-Backbone interact. energy: -2.151 local terms energy: -495.909667 where: bonds (distance) C4'-P energy: -96.118 bonds (distance) P-C4' energy: -114.407 flat angles C4'-P-C4' energy: -106.605 flat angles P-C4'-P energy: -67.314 tors. eta vs tors. theta energy: -111.465 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1430.423943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.423943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.542588 (E_RNA) where: Base-Base interactions energy: -960.187 where: short stacking energy: -386.820 Base-Backbone interact. energy: 1.422 local terms energy: -485.776785 where: bonds (distance) C4'-P energy: -95.721 bonds (distance) P-C4' energy: -102.866 flat angles C4'-P-C4' energy: -101.980 flat angles P-C4'-P energy: -80.849 tors. eta vs tors. theta energy: -104.361 Dist. restrs. and SS energy: 14.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1331.594644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.594644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.116894 (E_RNA) where: Base-Base interactions energy: -933.736 where: short stacking energy: -376.315 Base-Backbone interact. energy: -1.571 local terms energy: -409.809734 where: bonds (distance) C4'-P energy: -81.902 bonds (distance) P-C4' energy: -91.156 flat angles C4'-P-C4' energy: -79.807 flat angles P-C4'-P energy: -67.050 tors. eta vs tors. theta energy: -89.895 Dist. restrs. and SS energy: 13.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1265.072031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.072031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.694335 (E_RNA) where: Base-Base interactions energy: -874.888 where: short stacking energy: -341.125 Base-Backbone interact. energy: -2.320 local terms energy: -416.485455 where: bonds (distance) C4'-P energy: -81.041 bonds (distance) P-C4' energy: -85.802 flat angles C4'-P-C4' energy: -101.134 flat angles P-C4'-P energy: -49.425 tors. eta vs tors. theta energy: -99.083 Dist. restrs. and SS energy: 28.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1331.149031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.149031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.157167 (E_RNA) where: Base-Base interactions energy: -951.557 where: short stacking energy: -374.693 Base-Backbone interact. energy: 0.998 local terms energy: -394.598651 where: bonds (distance) C4'-P energy: -90.664 bonds (distance) P-C4' energy: -82.103 flat angles C4'-P-C4' energy: -92.268 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -92.448 Dist. restrs. and SS energy: 14.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1152.363112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.363112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.677869 (E_RNA) where: Base-Base interactions energy: -778.524 where: short stacking energy: -317.533 Base-Backbone interact. energy: 2.384 local terms energy: -394.537145 where: bonds (distance) C4'-P energy: -96.662 bonds (distance) P-C4' energy: -79.991 flat angles C4'-P-C4' energy: -93.669 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -80.967 Dist. restrs. and SS energy: 18.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1154.687137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.687137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.678777 (E_RNA) where: Base-Base interactions energy: -788.155 where: short stacking energy: -319.555 Base-Backbone interact. energy: -2.063 local terms energy: -373.460782 where: bonds (distance) C4'-P energy: -76.093 bonds (distance) P-C4' energy: -80.576 flat angles C4'-P-C4' energy: -84.252 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -83.769 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1006.380889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.380889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.071238 (E_RNA) where: Base-Base interactions energy: -717.524 where: short stacking energy: -282.581 Base-Backbone interact. energy: 0.900 local terms energy: -333.447669 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -93.285 flat angles C4'-P-C4' energy: -69.278 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -63.183 Dist. restrs. and SS energy: 43.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1657.020023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.020023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.230730 (E_RNA) where: Base-Base interactions energy: -1122.795 where: short stacking energy: -496.909 Base-Backbone interact. energy: 0.739 local terms energy: -539.174662 where: bonds (distance) C4'-P energy: -101.282 bonds (distance) P-C4' energy: -109.027 flat angles C4'-P-C4' energy: -119.210 flat angles P-C4'-P energy: -70.975 tors. eta vs tors. theta energy: -138.681 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1647.182578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.182578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.401862 (E_RNA) where: Base-Base interactions energy: -1141.673 where: short stacking energy: -490.134 Base-Backbone interact. energy: -4.810 local terms energy: -504.918868 where: bonds (distance) C4'-P energy: -100.567 bonds (distance) P-C4' energy: -99.723 flat angles C4'-P-C4' energy: -102.079 flat angles P-C4'-P energy: -68.824 tors. eta vs tors. theta energy: -133.726 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1494.913707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.913707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.883952 (E_RNA) where: Base-Base interactions energy: -1020.905 where: short stacking energy: -420.223 Base-Backbone interact. energy: -2.600 local terms energy: -473.378364 where: bonds (distance) C4'-P energy: -95.724 bonds (distance) P-C4' energy: -88.126 flat angles C4'-P-C4' energy: -104.089 flat angles P-C4'-P energy: -67.184 tors. eta vs tors. theta energy: -118.255 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1474.149314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.149314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.822718 (E_RNA) where: Base-Base interactions energy: -1016.732 where: short stacking energy: -398.866 Base-Backbone interact. energy: -0.861 local terms energy: -476.229750 where: bonds (distance) C4'-P energy: -104.642 bonds (distance) P-C4' energy: -103.376 flat angles C4'-P-C4' energy: -97.031 flat angles P-C4'-P energy: -58.575 tors. eta vs tors. theta energy: -112.606 Dist. restrs. and SS energy: 19.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1331.977794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.977794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.874242 (E_RNA) where: Base-Base interactions energy: -907.634 where: short stacking energy: -367.286 Base-Backbone interact. energy: -3.913 local terms energy: -433.327492 where: bonds (distance) C4'-P energy: -88.535 bonds (distance) P-C4' energy: -95.910 flat angles C4'-P-C4' energy: -98.318 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -99.976 Dist. restrs. and SS energy: 12.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1335.999118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.999118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.310966 (E_RNA) where: Base-Base interactions energy: -954.256 where: short stacking energy: -374.534 Base-Backbone interact. energy: -3.169 local terms energy: -396.885939 where: bonds (distance) C4'-P energy: -87.668 bonds (distance) P-C4' energy: -77.162 flat angles C4'-P-C4' energy: -86.108 flat angles P-C4'-P energy: -56.707 tors. eta vs tors. theta energy: -89.240 Dist. restrs. and SS energy: 18.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1250.300181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.300181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.618734 (E_RNA) where: Base-Base interactions energy: -886.686 where: short stacking energy: -336.978 Base-Backbone interact. energy: -2.099 local terms energy: -382.834023 where: bonds (distance) C4'-P energy: -74.089 bonds (distance) P-C4' energy: -73.152 flat angles C4'-P-C4' energy: -101.541 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -85.636 Dist. restrs. and SS energy: 21.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1156.281967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.281967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.541532 (E_RNA) where: Base-Base interactions energy: -788.475 where: short stacking energy: -309.740 Base-Backbone interact. energy: -1.559 local terms energy: -379.507927 where: bonds (distance) C4'-P energy: -74.787 bonds (distance) P-C4' energy: -78.294 flat angles C4'-P-C4' energy: -92.045 flat angles P-C4'-P energy: -67.947 tors. eta vs tors. theta energy: -66.436 Dist. restrs. and SS energy: 13.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1094.828592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.828592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.073052 (E_RNA) where: Base-Base interactions energy: -753.674 where: short stacking energy: -317.918 Base-Backbone interact. energy: -4.452 local terms energy: -363.947032 where: bonds (distance) C4'-P energy: -64.840 bonds (distance) P-C4' energy: -94.700 flat angles C4'-P-C4' energy: -89.749 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -68.448 Dist. restrs. and SS energy: 27.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1057.260079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.260079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.974802 (E_RNA) where: Base-Base interactions energy: -727.665 where: short stacking energy: -274.006 Base-Backbone interact. energy: -3.006 local terms energy: -357.303730 where: bonds (distance) C4'-P energy: -84.832 bonds (distance) P-C4' energy: -91.410 flat angles C4'-P-C4' energy: -81.036 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -61.715 Dist. restrs. and SS energy: 30.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1697.794111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.794111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.359590 (E_RNA) where: Base-Base interactions energy: -1176.338 where: short stacking energy: -511.389 Base-Backbone interact. energy: 0.336 local terms energy: -528.358015 where: bonds (distance) C4'-P energy: -97.032 bonds (distance) P-C4' energy: -103.938 flat angles C4'-P-C4' energy: -112.914 flat angles P-C4'-P energy: -73.442 tors. eta vs tors. theta energy: -141.032 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1646.295520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.295520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.409146 (E_RNA) where: Base-Base interactions energy: -1133.856 where: short stacking energy: -468.509 Base-Backbone interact. energy: 0.369 local terms energy: -516.921899 where: bonds (distance) C4'-P energy: -106.917 bonds (distance) P-C4' energy: -92.063 flat angles C4'-P-C4' energy: -109.300 flat angles P-C4'-P energy: -79.425 tors. eta vs tors. theta energy: -129.217 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1489.648690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.648690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.247806 (E_RNA) where: Base-Base interactions energy: -1015.653 where: short stacking energy: -415.987 Base-Backbone interact. energy: -1.383 local terms energy: -478.212373 where: bonds (distance) C4'-P energy: -93.202 bonds (distance) P-C4' energy: -115.515 flat angles C4'-P-C4' energy: -96.850 flat angles P-C4'-P energy: -60.947 tors. eta vs tors. theta energy: -111.698 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1463.916740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.916740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.230820 (E_RNA) where: Base-Base interactions energy: -1005.753 where: short stacking energy: -426.221 Base-Backbone interact. energy: -0.124 local terms energy: -469.354529 where: bonds (distance) C4'-P energy: -96.549 bonds (distance) P-C4' energy: -103.128 flat angles C4'-P-C4' energy: -87.658 flat angles P-C4'-P energy: -67.530 tors. eta vs tors. theta energy: -114.490 Dist. restrs. and SS energy: 11.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1357.029563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.029563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.352314 (E_RNA) where: Base-Base interactions energy: -936.548 where: short stacking energy: -394.269 Base-Backbone interact. energy: -3.051 local terms energy: -430.753679 where: bonds (distance) C4'-P energy: -77.034 bonds (distance) P-C4' energy: -97.979 flat angles C4'-P-C4' energy: -104.110 flat angles P-C4'-P energy: -69.314 tors. eta vs tors. theta energy: -82.316 Dist. restrs. and SS energy: 13.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1288.630181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.630181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.268621 (E_RNA) where: Base-Base interactions energy: -876.545 where: short stacking energy: -337.418 Base-Backbone interact. energy: -3.845 local terms energy: -419.878483 where: bonds (distance) C4'-P energy: -87.974 bonds (distance) P-C4' energy: -85.166 flat angles C4'-P-C4' energy: -88.090 flat angles P-C4'-P energy: -68.436 tors. eta vs tors. theta energy: -90.212 Dist. restrs. and SS energy: 11.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1240.724210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.724210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.769772 (E_RNA) where: Base-Base interactions energy: -852.696 where: short stacking energy: -347.964 Base-Backbone interact. energy: 0.731 local terms energy: -402.804573 where: bonds (distance) C4'-P energy: -81.859 bonds (distance) P-C4' energy: -100.359 flat angles C4'-P-C4' energy: -84.693 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -82.341 Dist. restrs. and SS energy: 14.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1203.614622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.614622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.476134 (E_RNA) where: Base-Base interactions energy: -848.357 where: short stacking energy: -348.427 Base-Backbone interact. energy: -2.153 local terms energy: -376.966032 where: bonds (distance) C4'-P energy: -91.084 bonds (distance) P-C4' energy: -87.649 flat angles C4'-P-C4' energy: -79.992 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -76.539 Dist. restrs. and SS energy: 23.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1045.335093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.335093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.765686 (E_RNA) where: Base-Base interactions energy: -732.819 where: short stacking energy: -283.729 Base-Backbone interact. energy: -1.329 local terms energy: -335.617793 where: bonds (distance) C4'-P energy: -65.514 bonds (distance) P-C4' energy: -93.769 flat angles C4'-P-C4' energy: -78.207 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 24.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1032.215975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.215975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.036097 (E_RNA) where: Base-Base interactions energy: -725.504 where: short stacking energy: -273.736 Base-Backbone interact. energy: -4.427 local terms energy: -319.105656 where: bonds (distance) C4'-P energy: -73.790 bonds (distance) P-C4' energy: -81.869 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -55.399 Dist. restrs. and SS energy: 16.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1728.640017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.640017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.042762 (E_RNA) where: Base-Base interactions energy: -1182.511 where: short stacking energy: -502.313 Base-Backbone interact. energy: -2.909 local terms energy: -548.622944 where: bonds (distance) C4'-P energy: -107.806 bonds (distance) P-C4' energy: -100.009 flat angles C4'-P-C4' energy: -118.007 flat angles P-C4'-P energy: -84.149 tors. eta vs tors. theta energy: -138.651 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1607.745716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.745716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.316034 (E_RNA) where: Base-Base interactions energy: -1109.372 where: short stacking energy: -486.803 Base-Backbone interact. energy: 5.195 local terms energy: -506.139443 where: bonds (distance) C4'-P energy: -88.645 bonds (distance) P-C4' energy: -106.275 flat angles C4'-P-C4' energy: -106.806 flat angles P-C4'-P energy: -74.716 tors. eta vs tors. theta energy: -129.697 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1485.218574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.218574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.157352 (E_RNA) where: Base-Base interactions energy: -1017.463 where: short stacking energy: -417.780 Base-Backbone interact. energy: 2.212 local terms energy: -472.905586 where: bonds (distance) C4'-P energy: -96.504 bonds (distance) P-C4' energy: -95.660 flat angles C4'-P-C4' energy: -103.292 flat angles P-C4'-P energy: -61.051 tors. eta vs tors. theta energy: -116.399 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1472.030602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.030602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.119901 (E_RNA) where: Base-Base interactions energy: -1019.378 where: short stacking energy: -421.877 Base-Backbone interact. energy: -1.770 local terms energy: -461.971724 where: bonds (distance) C4'-P energy: -81.710 bonds (distance) P-C4' energy: -110.495 flat angles C4'-P-C4' energy: -105.406 flat angles P-C4'-P energy: -57.100 tors. eta vs tors. theta energy: -107.260 Dist. restrs. and SS energy: 11.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1392.981089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.981089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.106748 (E_RNA) where: Base-Base interactions energy: -955.052 where: short stacking energy: -380.735 Base-Backbone interact. energy: -2.711 local terms energy: -446.343551 where: bonds (distance) C4'-P energy: -87.267 bonds (distance) P-C4' energy: -106.217 flat angles C4'-P-C4' energy: -101.118 flat angles P-C4'-P energy: -54.955 tors. eta vs tors. theta energy: -96.786 Dist. restrs. and SS energy: 11.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1292.413879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.413879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.729591 (E_RNA) where: Base-Base interactions energy: -898.139 where: short stacking energy: -349.692 Base-Backbone interact. energy: -3.448 local terms energy: -399.142587 where: bonds (distance) C4'-P energy: -83.729 bonds (distance) P-C4' energy: -92.735 flat angles C4'-P-C4' energy: -73.646 flat angles P-C4'-P energy: -53.960 tors. eta vs tors. theta energy: -95.073 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1233.765038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.765038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.195691 (E_RNA) where: Base-Base interactions energy: -853.643 where: short stacking energy: -348.545 Base-Backbone interact. energy: -2.816 local terms energy: -386.736943 where: bonds (distance) C4'-P energy: -86.259 bonds (distance) P-C4' energy: -90.990 flat angles C4'-P-C4' energy: -68.340 flat angles P-C4'-P energy: -67.472 tors. eta vs tors. theta energy: -73.675 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1197.003180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.003180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.992054 (E_RNA) where: Base-Base interactions energy: -838.871 where: short stacking energy: -337.200 Base-Backbone interact. energy: 1.119 local terms energy: -388.240146 where: bonds (distance) C4'-P energy: -85.767 bonds (distance) P-C4' energy: -75.959 flat angles C4'-P-C4' energy: -95.981 flat angles P-C4'-P energy: -57.293 tors. eta vs tors. theta energy: -73.240 Dist. restrs. and SS energy: 28.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1114.280907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.280907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.083376 (E_RNA) where: Base-Base interactions energy: -789.884 where: short stacking energy: -314.835 Base-Backbone interact. energy: -0.475 local terms energy: -346.724450 where: bonds (distance) C4'-P energy: -99.380 bonds (distance) P-C4' energy: -65.861 flat angles C4'-P-C4' energy: -70.373 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -74.994 Dist. restrs. and SS energy: 22.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1050.976613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.976613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.431740 (E_RNA) where: Base-Base interactions energy: -738.435 where: short stacking energy: -292.559 Base-Backbone interact. energy: 4.299 local terms energy: -334.295594 where: bonds (distance) C4'-P energy: -83.646 bonds (distance) P-C4' energy: -75.736 flat angles C4'-P-C4' energy: -72.320 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: 17.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1687.157134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.157134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.452101 (E_RNA) where: Base-Base interactions energy: -1165.071 where: short stacking energy: -495.643 Base-Backbone interact. energy: 0.039 local terms energy: -527.420920 where: bonds (distance) C4'-P energy: -97.678 bonds (distance) P-C4' energy: -112.824 flat angles C4'-P-C4' energy: -110.806 flat angles P-C4'-P energy: -68.330 tors. eta vs tors. theta energy: -137.782 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1589.410451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.410451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.448195 (E_RNA) where: Base-Base interactions energy: -1082.864 where: short stacking energy: -456.276 Base-Backbone interact. energy: -2.489 local terms energy: -506.095126 where: bonds (distance) C4'-P energy: -93.621 bonds (distance) P-C4' energy: -102.203 flat angles C4'-P-C4' energy: -115.006 flat angles P-C4'-P energy: -70.639 tors. eta vs tors. theta energy: -124.626 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1501.742036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.742036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.054129 (E_RNA) where: Base-Base interactions energy: -1013.727 where: short stacking energy: -418.063 Base-Backbone interact. energy: -3.183 local terms energy: -490.144486 where: bonds (distance) C4'-P energy: -101.611 bonds (distance) P-C4' energy: -108.022 flat angles C4'-P-C4' energy: -105.494 flat angles P-C4'-P energy: -54.312 tors. eta vs tors. theta energy: -120.705 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1433.851976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.851976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.193277 (E_RNA) where: Base-Base interactions energy: -1004.530 where: short stacking energy: -405.437 Base-Backbone interact. energy: -3.197 local terms energy: -444.466060 where: bonds (distance) C4'-P energy: -89.716 bonds (distance) P-C4' energy: -98.026 flat angles C4'-P-C4' energy: -92.962 flat angles P-C4'-P energy: -62.261 tors. eta vs tors. theta energy: -101.500 Dist. restrs. and SS energy: 18.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1428.176887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.176887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.402084 (E_RNA) where: Base-Base interactions energy: -985.072 where: short stacking energy: -391.628 Base-Backbone interact. energy: -1.583 local terms energy: -451.746925 where: bonds (distance) C4'-P energy: -106.143 bonds (distance) P-C4' energy: -85.030 flat angles C4'-P-C4' energy: -97.423 flat angles P-C4'-P energy: -57.323 tors. eta vs tors. theta energy: -105.827 Dist. restrs. and SS energy: 10.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1293.097551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.097551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.937455 (E_RNA) where: Base-Base interactions energy: -897.251 where: short stacking energy: -353.017 Base-Backbone interact. energy: 2.031 local terms energy: -406.717462 where: bonds (distance) C4'-P energy: -87.240 bonds (distance) P-C4' energy: -96.299 flat angles C4'-P-C4' energy: -91.954 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -91.232 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1254.749908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.749908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.260379 (E_RNA) where: Base-Base interactions energy: -865.941 where: short stacking energy: -354.722 Base-Backbone interact. energy: 1.167 local terms energy: -396.486398 where: bonds (distance) C4'-P energy: -78.271 bonds (distance) P-C4' energy: -80.741 flat angles C4'-P-C4' energy: -95.229 flat angles P-C4'-P energy: -52.805 tors. eta vs tors. theta energy: -89.440 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1167.487352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.487352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.716644 (E_RNA) where: Base-Base interactions energy: -818.511 where: short stacking energy: -314.865 Base-Backbone interact. energy: 4.056 local terms energy: -373.261080 where: bonds (distance) C4'-P energy: -76.636 bonds (distance) P-C4' energy: -86.494 flat angles C4'-P-C4' energy: -88.370 flat angles P-C4'-P energy: -53.910 tors. eta vs tors. theta energy: -67.851 Dist. restrs. and SS energy: 20.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1113.925291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.925291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.093363 (E_RNA) where: Base-Base interactions energy: -790.693 where: short stacking energy: -302.993 Base-Backbone interact. energy: -0.060 local terms energy: -349.339923 where: bonds (distance) C4'-P energy: -78.589 bonds (distance) P-C4' energy: -74.990 flat angles C4'-P-C4' energy: -84.921 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -61.104 Dist. restrs. and SS energy: 26.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1025.409671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.409671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.429950 (E_RNA) where: Base-Base interactions energy: -686.051 where: short stacking energy: -256.754 Base-Backbone interact. energy: -3.549 local terms energy: -355.830797 where: bonds (distance) C4'-P energy: -82.746 bonds (distance) P-C4' energy: -82.724 flat angles C4'-P-C4' energy: -91.425 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -58.064 Dist. restrs. and SS energy: 20.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1702.814041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.814041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.536323 (E_RNA) where: Base-Base interactions energy: -1165.282 where: short stacking energy: -490.835 Base-Backbone interact. energy: 3.259 local terms energy: -545.513053 where: bonds (distance) C4'-P energy: -117.626 bonds (distance) P-C4' energy: -99.918 flat angles C4'-P-C4' energy: -111.877 flat angles P-C4'-P energy: -81.189 tors. eta vs tors. theta energy: -134.903 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1595.899543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.899543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.201011 (E_RNA) where: Base-Base interactions energy: -1100.476 where: short stacking energy: -441.492 Base-Backbone interact. energy: 0.311 local terms energy: -497.036872 where: bonds (distance) C4'-P energy: -90.818 bonds (distance) P-C4' energy: -104.138 flat angles C4'-P-C4' energy: -114.483 flat angles P-C4'-P energy: -74.888 tors. eta vs tors. theta energy: -112.710 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1525.717452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.717452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.977988 (E_RNA) where: Base-Base interactions energy: -1048.383 where: short stacking energy: -389.058 Base-Backbone interact. energy: -2.019 local terms energy: -480.576441 where: bonds (distance) C4'-P energy: -100.589 bonds (distance) P-C4' energy: -93.660 flat angles C4'-P-C4' energy: -100.036 flat angles P-C4'-P energy: -61.827 tors. eta vs tors. theta energy: -124.464 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1427.578849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.578849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.191416 (E_RNA) where: Base-Base interactions energy: -995.711 where: short stacking energy: -411.640 Base-Backbone interact. energy: 0.931 local terms energy: -453.411246 where: bonds (distance) C4'-P energy: -102.861 bonds (distance) P-C4' energy: -80.202 flat angles C4'-P-C4' energy: -102.975 flat angles P-C4'-P energy: -66.944 tors. eta vs tors. theta energy: -100.429 Dist. restrs. and SS energy: 20.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1402.223145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.223145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.275117 (E_RNA) where: Base-Base interactions energy: -951.475 where: short stacking energy: -382.474 Base-Backbone interact. energy: 0.616 local terms energy: -460.415392 where: bonds (distance) C4'-P energy: -83.646 bonds (distance) P-C4' energy: -104.281 flat angles C4'-P-C4' energy: -109.047 flat angles P-C4'-P energy: -72.622 tors. eta vs tors. theta energy: -90.819 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1314.114622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.114622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.847160 (E_RNA) where: Base-Base interactions energy: -899.934 where: short stacking energy: -347.593 Base-Backbone interact. energy: -1.487 local terms energy: -419.425919 where: bonds (distance) C4'-P energy: -86.644 bonds (distance) P-C4' energy: -95.407 flat angles C4'-P-C4' energy: -91.684 flat angles P-C4'-P energy: -66.943 tors. eta vs tors. theta energy: -78.749 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1202.955160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.955160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.724914 (E_RNA) where: Base-Base interactions energy: -844.315 where: short stacking energy: -346.303 Base-Backbone interact. energy: -5.433 local terms energy: -376.976577 where: bonds (distance) C4'-P energy: -88.030 bonds (distance) P-C4' energy: -84.545 flat angles C4'-P-C4' energy: -83.750 flat angles P-C4'-P energy: -47.887 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: 23.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1231.502056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.502056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.853886 (E_RNA) where: Base-Base interactions energy: -872.245 where: short stacking energy: -340.440 Base-Backbone interact. energy: -0.940 local terms energy: -377.669527 where: bonds (distance) C4'-P energy: -73.668 bonds (distance) P-C4' energy: -85.940 flat angles C4'-P-C4' energy: -93.374 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -77.383 Dist. restrs. and SS energy: 19.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1175.074597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.074597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.226578 (E_RNA) where: Base-Base interactions energy: -844.444 where: short stacking energy: -328.583 Base-Backbone interact. energy: 2.777 local terms energy: -346.559297 where: bonds (distance) C4'-P energy: -87.079 bonds (distance) P-C4' energy: -86.871 flat angles C4'-P-C4' energy: -74.353 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -61.047 Dist. restrs. and SS energy: 13.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1147.248186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.248186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.641830 (E_RNA) where: Base-Base interactions energy: -791.747 where: short stacking energy: -324.402 Base-Backbone interact. energy: 4.833 local terms energy: -371.727526 where: bonds (distance) C4'-P energy: -93.288 bonds (distance) P-C4' energy: -71.970 flat angles C4'-P-C4' energy: -73.375 flat angles P-C4'-P energy: -55.170 tors. eta vs tors. theta energy: -77.923 Dist. restrs. and SS energy: 11.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1714.650615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.650615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.439018 (E_RNA) where: Base-Base interactions energy: -1165.882 where: short stacking energy: -486.996 Base-Backbone interact. energy: -3.052 local terms energy: -550.505656 where: bonds (distance) C4'-P energy: -104.583 bonds (distance) P-C4' energy: -108.345 flat angles C4'-P-C4' energy: -121.184 flat angles P-C4'-P energy: -69.613 tors. eta vs tors. theta energy: -146.781 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1586.733983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.733983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.292794 (E_RNA) where: Base-Base interactions energy: -1078.146 where: short stacking energy: -452.380 Base-Backbone interact. energy: -2.310 local terms energy: -508.837374 where: bonds (distance) C4'-P energy: -109.448 bonds (distance) P-C4' energy: -97.388 flat angles C4'-P-C4' energy: -110.385 flat angles P-C4'-P energy: -77.268 tors. eta vs tors. theta energy: -114.348 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1518.970275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.970275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.569112 (E_RNA) where: Base-Base interactions energy: -1056.278 where: short stacking energy: -422.448 Base-Backbone interact. energy: -1.078 local terms energy: -464.213397 where: bonds (distance) C4'-P energy: -99.297 bonds (distance) P-C4' energy: -95.794 flat angles C4'-P-C4' energy: -110.638 flat angles P-C4'-P energy: -53.155 tors. eta vs tors. theta energy: -105.329 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1458.014192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.014192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.761993 (E_RNA) where: Base-Base interactions energy: -998.859 where: short stacking energy: -426.823 Base-Backbone interact. energy: -3.834 local terms energy: -475.069138 where: bonds (distance) C4'-P energy: -110.344 bonds (distance) P-C4' energy: -81.807 flat angles C4'-P-C4' energy: -103.329 flat angles P-C4'-P energy: -71.919 tors. eta vs tors. theta energy: -107.670 Dist. restrs. and SS energy: 19.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1421.134442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.134442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.581198 (E_RNA) where: Base-Base interactions energy: -971.979 where: short stacking energy: -391.058 Base-Backbone interact. energy: 0.508 local terms energy: -458.109444 where: bonds (distance) C4'-P energy: -89.508 bonds (distance) P-C4' energy: -111.426 flat angles C4'-P-C4' energy: -92.435 flat angles P-C4'-P energy: -74.078 tors. eta vs tors. theta energy: -90.663 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1349.111520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.111520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.946961 (E_RNA) where: Base-Base interactions energy: -934.144 where: short stacking energy: -365.277 Base-Backbone interact. energy: -1.909 local terms energy: -422.893648 where: bonds (distance) C4'-P energy: -83.608 bonds (distance) P-C4' energy: -98.858 flat angles C4'-P-C4' energy: -95.808 flat angles P-C4'-P energy: -60.857 tors. eta vs tors. theta energy: -83.763 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1265.467176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.467176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.823174 (E_RNA) where: Base-Base interactions energy: -874.746 where: short stacking energy: -353.930 Base-Backbone interact. energy: 2.049 local terms energy: -422.126781 where: bonds (distance) C4'-P energy: -85.808 bonds (distance) P-C4' energy: -104.908 flat angles C4'-P-C4' energy: -94.690 flat angles P-C4'-P energy: -53.963 tors. eta vs tors. theta energy: -82.758 Dist. restrs. and SS energy: 29.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1154.947979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.947979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.582294 (E_RNA) where: Base-Base interactions energy: -781.872 where: short stacking energy: -305.285 Base-Backbone interact. energy: 0.594 local terms energy: -382.304717 where: bonds (distance) C4'-P energy: -66.699 bonds (distance) P-C4' energy: -106.967 flat angles C4'-P-C4' energy: -82.892 flat angles P-C4'-P energy: -52.693 tors. eta vs tors. theta energy: -73.053 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1152.284736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.284736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.049797 (E_RNA) where: Base-Base interactions energy: -795.920 where: short stacking energy: -308.065 Base-Backbone interact. energy: 0.219 local terms energy: -371.347960 where: bonds (distance) C4'-P energy: -84.280 bonds (distance) P-C4' energy: -92.123 flat angles C4'-P-C4' energy: -84.526 flat angles P-C4'-P energy: -56.906 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 14.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1122.834048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.834048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.708334 (E_RNA) where: Base-Base interactions energy: -744.761 where: short stacking energy: -283.199 Base-Backbone interact. energy: -0.696 local terms energy: -390.251319 where: bonds (distance) C4'-P energy: -82.799 bonds (distance) P-C4' energy: -84.338 flat angles C4'-P-C4' energy: -91.211 flat angles P-C4'-P energy: -54.909 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: 12.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1688.035441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.035441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.197354 (E_RNA) where: Base-Base interactions energy: -1146.375 where: short stacking energy: -485.278 Base-Backbone interact. energy: -1.137 local terms energy: -547.684517 where: bonds (distance) C4'-P energy: -111.015 bonds (distance) P-C4' energy: -103.503 flat angles C4'-P-C4' energy: -109.600 flat angles P-C4'-P energy: -77.168 tors. eta vs tors. theta energy: -146.399 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1586.050186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.050186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.264668 (E_RNA) where: Base-Base interactions energy: -1081.843 where: short stacking energy: -445.619 Base-Backbone interact. energy: -1.916 local terms energy: -504.506024 where: bonds (distance) C4'-P energy: -99.212 bonds (distance) P-C4' energy: -108.784 flat angles C4'-P-C4' energy: -118.574 flat angles P-C4'-P energy: -61.931 tors. eta vs tors. theta energy: -116.005 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1537.853388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.853388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.744446 (E_RNA) where: Base-Base interactions energy: -1053.314 where: short stacking energy: -424.673 Base-Backbone interact. energy: -0.453 local terms energy: -488.977895 where: bonds (distance) C4'-P energy: -106.478 bonds (distance) P-C4' energy: -100.185 flat angles C4'-P-C4' energy: -101.883 flat angles P-C4'-P energy: -63.788 tors. eta vs tors. theta energy: -116.644 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1441.211752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.211752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.259636 (E_RNA) where: Base-Base interactions energy: -1001.340 where: short stacking energy: -413.749 Base-Backbone interact. energy: -3.522 local terms energy: -455.397168 where: bonds (distance) C4'-P energy: -81.180 bonds (distance) P-C4' energy: -97.678 flat angles C4'-P-C4' energy: -97.682 flat angles P-C4'-P energy: -71.643 tors. eta vs tors. theta energy: -107.214 Dist. restrs. and SS energy: 19.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1424.698321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.698321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.785336 (E_RNA) where: Base-Base interactions energy: -1007.814 where: short stacking energy: -394.841 Base-Backbone interact. energy: -0.359 local terms energy: -433.613014 where: bonds (distance) C4'-P energy: -82.886 bonds (distance) P-C4' energy: -108.166 flat angles C4'-P-C4' energy: -89.723 flat angles P-C4'-P energy: -66.270 tors. eta vs tors. theta energy: -86.568 Dist. restrs. and SS energy: 17.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1378.320000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.320000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.476698 (E_RNA) where: Base-Base interactions energy: -919.967 where: short stacking energy: -367.309 Base-Backbone interact. energy: -1.013 local terms energy: -467.496297 where: bonds (distance) C4'-P energy: -92.848 bonds (distance) P-C4' energy: -101.861 flat angles C4'-P-C4' energy: -109.222 flat angles P-C4'-P energy: -72.787 tors. eta vs tors. theta energy: -90.779 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1272.622171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.622171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.050650 (E_RNA) where: Base-Base interactions energy: -877.991 where: short stacking energy: -360.483 Base-Backbone interact. energy: 2.230 local terms energy: -418.289009 where: bonds (distance) C4'-P energy: -85.697 bonds (distance) P-C4' energy: -88.816 flat angles C4'-P-C4' energy: -107.145 flat angles P-C4'-P energy: -44.631 tors. eta vs tors. theta energy: -92.000 Dist. restrs. and SS energy: 21.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1171.746563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.746563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.724996 (E_RNA) where: Base-Base interactions energy: -813.261 where: short stacking energy: -312.748 Base-Backbone interact. energy: 2.329 local terms energy: -384.793046 where: bonds (distance) C4'-P energy: -78.050 bonds (distance) P-C4' energy: -100.890 flat angles C4'-P-C4' energy: -86.260 flat angles P-C4'-P energy: -47.174 tors. eta vs tors. theta energy: -72.419 Dist. restrs. and SS energy: 23.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1205.433371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.433371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.425907 (E_RNA) where: Base-Base interactions energy: -823.515 where: short stacking energy: -319.765 Base-Backbone interact. energy: 0.386 local terms energy: -404.297214 where: bonds (distance) C4'-P energy: -77.113 bonds (distance) P-C4' energy: -95.056 flat angles C4'-P-C4' energy: -81.934 flat angles P-C4'-P energy: -71.910 tors. eta vs tors. theta energy: -78.285 Dist. restrs. and SS energy: 21.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1084.944207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.944207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.976500 (E_RNA) where: Base-Base interactions energy: -748.314 where: short stacking energy: -289.270 Base-Backbone interact. energy: 4.389 local terms energy: -361.050855 where: bonds (distance) C4'-P energy: -80.276 bonds (distance) P-C4' energy: -83.456 flat angles C4'-P-C4' energy: -77.850 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: -65.825 Dist. restrs. and SS energy: 20.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1693.220899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.220899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.457686 (E_RNA) where: Base-Base interactions energy: -1131.353 where: short stacking energy: -487.348 Base-Backbone interact. energy: -3.407 local terms energy: -563.698219 where: bonds (distance) C4'-P energy: -119.785 bonds (distance) P-C4' energy: -111.868 flat angles C4'-P-C4' energy: -116.695 flat angles P-C4'-P energy: -76.220 tors. eta vs tors. theta energy: -139.130 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1617.113098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.113098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.158722 (E_RNA) where: Base-Base interactions energy: -1124.660 where: short stacking energy: -467.329 Base-Backbone interact. energy: 1.042 local terms energy: -494.541371 where: bonds (distance) C4'-P energy: -91.765 bonds (distance) P-C4' energy: -114.584 flat angles C4'-P-C4' energy: -98.115 flat angles P-C4'-P energy: -62.168 tors. eta vs tors. theta energy: -127.910 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1580.599884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.599884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.782436 (E_RNA) where: Base-Base interactions energy: -1100.664 where: short stacking energy: -474.980 Base-Backbone interact. energy: -0.944 local terms energy: -487.174324 where: bonds (distance) C4'-P energy: -92.542 bonds (distance) P-C4' energy: -98.338 flat angles C4'-P-C4' energy: -100.197 flat angles P-C4'-P energy: -60.582 tors. eta vs tors. theta energy: -135.514 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1425.567015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.567015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.836973 (E_RNA) where: Base-Base interactions energy: -977.769 where: short stacking energy: -413.214 Base-Backbone interact. energy: 0.036 local terms energy: -468.104141 where: bonds (distance) C4'-P energy: -103.651 bonds (distance) P-C4' energy: -102.066 flat angles C4'-P-C4' energy: -90.845 flat angles P-C4'-P energy: -78.744 tors. eta vs tors. theta energy: -92.798 Dist. restrs. and SS energy: 20.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1424.661487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.661487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.466911 (E_RNA) where: Base-Base interactions energy: -996.501 where: short stacking energy: -394.147 Base-Backbone interact. energy: 5.141 local terms energy: -451.106849 where: bonds (distance) C4'-P energy: -91.791 bonds (distance) P-C4' energy: -103.484 flat angles C4'-P-C4' energy: -97.433 flat angles P-C4'-P energy: -58.830 tors. eta vs tors. theta energy: -99.569 Dist. restrs. and SS energy: 17.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1359.082816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.082816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.625598 (E_RNA) where: Base-Base interactions energy: -937.874 where: short stacking energy: -394.346 Base-Backbone interact. energy: -2.677 local terms energy: -428.074365 where: bonds (distance) C4'-P energy: -97.206 bonds (distance) P-C4' energy: -95.202 flat angles C4'-P-C4' energy: -94.870 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -96.274 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1284.458715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.458715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.005762 (E_RNA) where: Base-Base interactions energy: -925.060 where: short stacking energy: -383.342 Base-Backbone interact. energy: 1.697 local terms energy: -386.642534 where: bonds (distance) C4'-P energy: -85.635 bonds (distance) P-C4' energy: -86.143 flat angles C4'-P-C4' energy: -76.403 flat angles P-C4'-P energy: -50.541 tors. eta vs tors. theta energy: -87.920 Dist. restrs. and SS energy: 25.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1172.456959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.456959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.510175 (E_RNA) where: Base-Base interactions energy: -812.955 where: short stacking energy: -324.542 Base-Backbone interact. energy: 12.659 local terms energy: -390.214104 where: bonds (distance) C4'-P energy: -83.600 bonds (distance) P-C4' energy: -99.857 flat angles C4'-P-C4' energy: -78.137 flat angles P-C4'-P energy: -53.266 tors. eta vs tors. theta energy: -75.353 Dist. restrs. and SS energy: 18.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1234.147108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.147108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.288517 (E_RNA) where: Base-Base interactions energy: -871.339 where: short stacking energy: -344.245 Base-Backbone interact. energy: -1.551 local terms energy: -382.397749 where: bonds (distance) C4'-P energy: -82.166 bonds (distance) P-C4' energy: -86.012 flat angles C4'-P-C4' energy: -81.004 flat angles P-C4'-P energy: -51.511 tors. eta vs tors. theta energy: -81.705 Dist. restrs. and SS energy: 21.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1108.568440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.568440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.969438 (E_RNA) where: Base-Base interactions energy: -773.552 where: short stacking energy: -322.389 Base-Backbone interact. energy: -1.917 local terms energy: -356.500714 where: bonds (distance) C4'-P energy: -68.741 bonds (distance) P-C4' energy: -87.574 flat angles C4'-P-C4' energy: -76.683 flat angles P-C4'-P energy: -52.830 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: 23.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1683.562982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.562982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.234243 (E_RNA) where: Base-Base interactions energy: -1142.609 where: short stacking energy: -503.947 Base-Backbone interact. energy: -3.769 local terms energy: -541.856300 where: bonds (distance) C4'-P energy: -108.009 bonds (distance) P-C4' energy: -103.558 flat angles C4'-P-C4' energy: -113.880 flat angles P-C4'-P energy: -78.792 tors. eta vs tors. theta energy: -137.617 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1596.021444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.021444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.250284 (E_RNA) where: Base-Base interactions energy: -1094.949 where: short stacking energy: -475.560 Base-Backbone interact. energy: 3.307 local terms energy: -512.607925 where: bonds (distance) C4'-P energy: -108.185 bonds (distance) P-C4' energy: -98.211 flat angles C4'-P-C4' energy: -106.395 flat angles P-C4'-P energy: -70.528 tors. eta vs tors. theta energy: -129.288 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1543.877203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.877203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.853184 (E_RNA) where: Base-Base interactions energy: -1061.997 where: short stacking energy: -445.690 Base-Backbone interact. energy: -0.963 local terms energy: -487.893032 where: bonds (distance) C4'-P energy: -98.611 bonds (distance) P-C4' energy: -103.004 flat angles C4'-P-C4' energy: -101.799 flat angles P-C4'-P energy: -68.474 tors. eta vs tors. theta energy: -116.004 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1430.666676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.666676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.611602 (E_RNA) where: Base-Base interactions energy: -1001.984 where: short stacking energy: -422.358 Base-Backbone interact. energy: 1.884 local terms energy: -456.512063 where: bonds (distance) C4'-P energy: -83.218 bonds (distance) P-C4' energy: -96.365 flat angles C4'-P-C4' energy: -101.521 flat angles P-C4'-P energy: -67.806 tors. eta vs tors. theta energy: -107.603 Dist. restrs. and SS energy: 25.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1400.540724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.540724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.017595 (E_RNA) where: Base-Base interactions energy: -978.086 where: short stacking energy: -397.510 Base-Backbone interact. energy: 2.895 local terms energy: -436.826853 where: bonds (distance) C4'-P energy: -85.007 bonds (distance) P-C4' energy: -97.148 flat angles C4'-P-C4' energy: -98.162 flat angles P-C4'-P energy: -64.985 tors. eta vs tors. theta energy: -91.524 Dist. restrs. and SS energy: 11.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1424.727144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.727144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.364574 (E_RNA) where: Base-Base interactions energy: -1009.816 where: short stacking energy: -413.299 Base-Backbone interact. energy: 8.860 local terms energy: -430.408562 where: bonds (distance) C4'-P energy: -83.714 bonds (distance) P-C4' energy: -75.709 flat angles C4'-P-C4' energy: -106.524 flat angles P-C4'-P energy: -64.526 tors. eta vs tors. theta energy: -99.935 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1223.127384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.127384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.279679 (E_RNA) where: Base-Base interactions energy: -860.420 where: short stacking energy: -350.996 Base-Backbone interact. energy: 9.443 local terms energy: -404.301813 where: bonds (distance) C4'-P energy: -89.136 bonds (distance) P-C4' energy: -81.431 flat angles C4'-P-C4' energy: -98.107 flat angles P-C4'-P energy: -56.537 tors. eta vs tors. theta energy: -79.091 Dist. restrs. and SS energy: 32.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1221.786303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.786303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.284407 (E_RNA) where: Base-Base interactions energy: -858.874 where: short stacking energy: -337.454 Base-Backbone interact. energy: -0.696 local terms energy: -377.715097 where: bonds (distance) C4'-P energy: -69.344 bonds (distance) P-C4' energy: -96.520 flat angles C4'-P-C4' energy: -75.305 flat angles P-C4'-P energy: -57.768 tors. eta vs tors. theta energy: -78.778 Dist. restrs. and SS energy: 15.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1081.067306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.067306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.556770 (E_RNA) where: Base-Base interactions energy: -770.263 where: short stacking energy: -299.864 Base-Backbone interact. energy: -1.614 local terms energy: -329.679550 where: bonds (distance) C4'-P energy: -74.135 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -83.171 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -66.779 Dist. restrs. and SS energy: 20.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1111.262115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.262115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.306737 (E_RNA) where: Base-Base interactions energy: -760.605 where: short stacking energy: -300.199 Base-Backbone interact. energy: -0.734 local terms energy: -360.967194 where: bonds (distance) C4'-P energy: -87.675 bonds (distance) P-C4' energy: -86.975 flat angles C4'-P-C4' energy: -74.392 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: 11.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1692.626636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.626636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.881912 (E_RNA) where: Base-Base interactions energy: -1149.604 where: short stacking energy: -495.685 Base-Backbone interact. energy: -3.612 local terms energy: -546.666380 where: bonds (distance) C4'-P energy: -95.666 bonds (distance) P-C4' energy: -122.385 flat angles C4'-P-C4' energy: -115.210 flat angles P-C4'-P energy: -71.256 tors. eta vs tors. theta energy: -142.150 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1634.675112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.675112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.913231 (E_RNA) where: Base-Base interactions energy: -1105.691 where: short stacking energy: -470.537 Base-Backbone interact. energy: -1.082 local terms energy: -536.140141 where: bonds (distance) C4'-P energy: -111.776 bonds (distance) P-C4' energy: -110.754 flat angles C4'-P-C4' energy: -110.413 flat angles P-C4'-P energy: -63.338 tors. eta vs tors. theta energy: -139.860 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1549.259135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.259135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.677522 (E_RNA) where: Base-Base interactions energy: -1062.474 where: short stacking energy: -442.481 Base-Backbone interact. energy: -3.618 local terms energy: -484.585797 where: bonds (distance) C4'-P energy: -91.227 bonds (distance) P-C4' energy: -95.168 flat angles C4'-P-C4' energy: -100.458 flat angles P-C4'-P energy: -79.875 tors. eta vs tors. theta energy: -117.858 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1435.101231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.101231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.171474 (E_RNA) where: Base-Base interactions energy: -985.061 where: short stacking energy: -403.691 Base-Backbone interact. energy: -4.520 local terms energy: -465.590097 where: bonds (distance) C4'-P energy: -80.140 bonds (distance) P-C4' energy: -113.135 flat angles C4'-P-C4' energy: -101.251 flat angles P-C4'-P energy: -57.535 tors. eta vs tors. theta energy: -113.529 Dist. restrs. and SS energy: 20.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1437.644740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.644740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.375475 (E_RNA) where: Base-Base interactions energy: -993.129 where: short stacking energy: -401.307 Base-Backbone interact. energy: -2.050 local terms energy: -446.196062 where: bonds (distance) C4'-P energy: -86.004 bonds (distance) P-C4' energy: -105.294 flat angles C4'-P-C4' energy: -104.345 flat angles P-C4'-P energy: -55.760 tors. eta vs tors. theta energy: -94.793 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1378.124579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.124579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.776656 (E_RNA) where: Base-Base interactions energy: -967.897 where: short stacking energy: -363.320 Base-Backbone interact. energy: -2.892 local terms energy: -419.986972 where: bonds (distance) C4'-P energy: -86.478 bonds (distance) P-C4' energy: -88.887 flat angles C4'-P-C4' energy: -91.837 flat angles P-C4'-P energy: -60.244 tors. eta vs tors. theta energy: -92.542 Dist. restrs. and SS energy: 12.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1299.178618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.178618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.904909 (E_RNA) where: Base-Base interactions energy: -891.057 where: short stacking energy: -374.882 Base-Backbone interact. energy: 1.281 local terms energy: -424.129180 where: bonds (distance) C4'-P energy: -102.759 bonds (distance) P-C4' energy: -87.664 flat angles C4'-P-C4' energy: -92.651 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -93.323 Dist. restrs. and SS energy: 14.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1200.819287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.819287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.255904 (E_RNA) where: Base-Base interactions energy: -854.241 where: short stacking energy: -340.242 Base-Backbone interact. energy: 4.267 local terms energy: -379.281638 where: bonds (distance) C4'-P energy: -85.996 bonds (distance) P-C4' energy: -78.981 flat angles C4'-P-C4' energy: -89.147 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -83.638 Dist. restrs. and SS energy: 28.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1128.910165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.910165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.047478 (E_RNA) where: Base-Base interactions energy: -785.946 where: short stacking energy: -328.591 Base-Backbone interact. energy: -0.253 local terms energy: -367.848011 where: bonds (distance) C4'-P energy: -96.675 bonds (distance) P-C4' energy: -77.667 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -54.565 tors. eta vs tors. theta energy: -75.525 Dist. restrs. and SS energy: 25.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1011.909457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.909457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.752817 (E_RNA) where: Base-Base interactions energy: -682.729 where: short stacking energy: -260.780 Base-Backbone interact. energy: -3.565 local terms energy: -346.458391 where: bonds (distance) C4'-P energy: -86.678 bonds (distance) P-C4' energy: -80.976 flat angles C4'-P-C4' energy: -74.938 flat angles P-C4'-P energy: -52.740 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 20.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1674.423401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.423401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.476268 (E_RNA) where: Base-Base interactions energy: -1160.303 where: short stacking energy: -514.384 Base-Backbone interact. energy: -2.844 local terms energy: -517.329702 where: bonds (distance) C4'-P energy: -96.602 bonds (distance) P-C4' energy: -93.202 flat angles C4'-P-C4' energy: -113.543 flat angles P-C4'-P energy: -74.722 tors. eta vs tors. theta energy: -139.260 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1623.018833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.018833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.890415 (E_RNA) where: Base-Base interactions energy: -1129.722 where: short stacking energy: -464.856 Base-Backbone interact. energy: -1.244 local terms energy: -499.924858 where: bonds (distance) C4'-P energy: -104.064 bonds (distance) P-C4' energy: -95.434 flat angles C4'-P-C4' energy: -110.889 flat angles P-C4'-P energy: -61.201 tors. eta vs tors. theta energy: -128.336 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1577.535036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.535036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.424029 (E_RNA) where: Base-Base interactions energy: -1084.040 where: short stacking energy: -450.870 Base-Backbone interact. energy: -0.879 local terms energy: -496.504594 where: bonds (distance) C4'-P energy: -98.197 bonds (distance) P-C4' energy: -101.127 flat angles C4'-P-C4' energy: -108.643 flat angles P-C4'-P energy: -65.815 tors. eta vs tors. theta energy: -122.722 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1442.666955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.666955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.936339 (E_RNA) where: Base-Base interactions energy: -1016.305 where: short stacking energy: -405.944 Base-Backbone interact. energy: 1.922 local terms energy: -432.552740 where: bonds (distance) C4'-P energy: -92.335 bonds (distance) P-C4' energy: -85.437 flat angles C4'-P-C4' energy: -93.468 flat angles P-C4'-P energy: -57.578 tors. eta vs tors. theta energy: -103.734 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1439.896863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.896863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.253503 (E_RNA) where: Base-Base interactions energy: -977.621 where: short stacking energy: -424.237 Base-Backbone interact. energy: -3.680 local terms energy: -476.951824 where: bonds (distance) C4'-P energy: -102.247 bonds (distance) P-C4' energy: -87.158 flat angles C4'-P-C4' energy: -110.567 flat angles P-C4'-P energy: -55.552 tors. eta vs tors. theta energy: -121.428 Dist. restrs. and SS energy: 18.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1360.544485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.544485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.464347 (E_RNA) where: Base-Base interactions energy: -932.113 where: short stacking energy: -377.121 Base-Backbone interact. energy: -1.384 local terms energy: -446.967576 where: bonds (distance) C4'-P energy: -85.881 bonds (distance) P-C4' energy: -97.099 flat angles C4'-P-C4' energy: -102.666 flat angles P-C4'-P energy: -59.079 tors. eta vs tors. theta energy: -102.243 Dist. restrs. and SS energy: 19.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1285.439532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.439532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.522968 (E_RNA) where: Base-Base interactions energy: -857.435 where: short stacking energy: -334.155 Base-Backbone interact. energy: 0.087 local terms energy: -442.175003 where: bonds (distance) C4'-P energy: -97.353 bonds (distance) P-C4' energy: -90.609 flat angles C4'-P-C4' energy: -94.475 flat angles P-C4'-P energy: -69.674 tors. eta vs tors. theta energy: -90.064 Dist. restrs. and SS energy: 14.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1199.941184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.941184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.744986 (E_RNA) where: Base-Base interactions energy: -834.181 where: short stacking energy: -340.961 Base-Backbone interact. energy: -3.251 local terms energy: -404.313027 where: bonds (distance) C4'-P energy: -91.570 bonds (distance) P-C4' energy: -75.016 flat angles C4'-P-C4' energy: -107.086 flat angles P-C4'-P energy: -44.709 tors. eta vs tors. theta energy: -85.932 Dist. restrs. and SS energy: 41.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1180.474746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.474746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.195124 (E_RNA) where: Base-Base interactions energy: -805.670 where: short stacking energy: -325.460 Base-Backbone interact. energy: 2.516 local terms energy: -394.041015 where: bonds (distance) C4'-P energy: -74.982 bonds (distance) P-C4' energy: -92.362 flat angles C4'-P-C4' energy: -87.659 flat angles P-C4'-P energy: -60.720 tors. eta vs tors. theta energy: -78.318 Dist. restrs. and SS energy: 16.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1043.194708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.194708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.068752 (E_RNA) where: Base-Base interactions energy: -707.370 where: short stacking energy: -282.271 Base-Backbone interact. energy: -1.499 local terms energy: -357.198911 where: bonds (distance) C4'-P energy: -74.127 bonds (distance) P-C4' energy: -85.233 flat angles C4'-P-C4' energy: -76.990 flat angles P-C4'-P energy: -53.808 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: 22.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1664.652351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.652351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.769653 (E_RNA) where: Base-Base interactions energy: -1141.196 where: short stacking energy: -490.579 Base-Backbone interact. energy: -1.813 local terms energy: -530.760247 where: bonds (distance) C4'-P energy: -97.444 bonds (distance) P-C4' energy: -113.908 flat angles C4'-P-C4' energy: -112.474 flat angles P-C4'-P energy: -70.269 tors. eta vs tors. theta energy: -136.666 Dist. restrs. and SS energy: 9.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1626.609942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.609942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.172922 (E_RNA) where: Base-Base interactions energy: -1107.071 where: short stacking energy: -471.899 Base-Backbone interact. energy: -1.218 local terms energy: -523.883466 where: bonds (distance) C4'-P energy: -97.121 bonds (distance) P-C4' energy: -102.565 flat angles C4'-P-C4' energy: -121.756 flat angles P-C4'-P energy: -70.083 tors. eta vs tors. theta energy: -132.358 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1586.129308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.129308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.620249 (E_RNA) where: Base-Base interactions energy: -1086.319 where: short stacking energy: -453.300 Base-Backbone interact. energy: -0.343 local terms energy: -507.958548 where: bonds (distance) C4'-P energy: -88.176 bonds (distance) P-C4' energy: -102.762 flat angles C4'-P-C4' energy: -119.130 flat angles P-C4'-P energy: -71.436 tors. eta vs tors. theta energy: -126.455 Dist. restrs. and SS energy: 8.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1519.528002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.528002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.844589 (E_RNA) where: Base-Base interactions energy: -1042.963 where: short stacking energy: -449.529 Base-Backbone interact. energy: -1.735 local terms energy: -479.146263 where: bonds (distance) C4'-P energy: -77.895 bonds (distance) P-C4' energy: -104.239 flat angles C4'-P-C4' energy: -109.163 flat angles P-C4'-P energy: -77.733 tors. eta vs tors. theta energy: -110.117 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1384.541669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.541669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.141787 (E_RNA) where: Base-Base interactions energy: -945.664 where: short stacking energy: -405.649 Base-Backbone interact. energy: -3.814 local terms energy: -450.664189 where: bonds (distance) C4'-P energy: -97.216 bonds (distance) P-C4' energy: -89.364 flat angles C4'-P-C4' energy: -110.665 flat angles P-C4'-P energy: -53.225 tors. eta vs tors. theta energy: -100.195 Dist. restrs. and SS energy: 15.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1413.727840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.727840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.900521 (E_RNA) where: Base-Base interactions energy: -1001.124 where: short stacking energy: -380.561 Base-Backbone interact. energy: -1.623 local terms energy: -422.153171 where: bonds (distance) C4'-P energy: -88.748 bonds (distance) P-C4' energy: -77.468 flat angles C4'-P-C4' energy: -110.054 flat angles P-C4'-P energy: -55.951 tors. eta vs tors. theta energy: -89.932 Dist. restrs. and SS energy: 11.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1295.893127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.893127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.003529 (E_RNA) where: Base-Base interactions energy: -897.321 where: short stacking energy: -366.878 Base-Backbone interact. energy: -1.161 local terms energy: -422.521193 where: bonds (distance) C4'-P energy: -94.042 bonds (distance) P-C4' energy: -95.563 flat angles C4'-P-C4' energy: -83.454 flat angles P-C4'-P energy: -56.203 tors. eta vs tors. theta energy: -93.260 Dist. restrs. and SS energy: 25.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1233.604934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.604934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.510356 (E_RNA) where: Base-Base interactions energy: -864.518 where: short stacking energy: -333.270 Base-Backbone interact. energy: -2.889 local terms energy: -382.103880 where: bonds (distance) C4'-P energy: -84.582 bonds (distance) P-C4' energy: -80.116 flat angles C4'-P-C4' energy: -76.234 flat angles P-C4'-P energy: -63.433 tors. eta vs tors. theta energy: -77.740 Dist. restrs. and SS energy: 15.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1085.664671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.664671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.175775 (E_RNA) where: Base-Base interactions energy: -731.788 where: short stacking energy: -288.871 Base-Backbone interact. energy: 1.835 local terms energy: -380.222896 where: bonds (distance) C4'-P energy: -82.509 bonds (distance) P-C4' energy: -76.612 flat angles C4'-P-C4' energy: -101.035 flat angles P-C4'-P energy: -54.502 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 24.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1111.292371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.292371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.448812 (E_RNA) where: Base-Base interactions energy: -749.130 where: short stacking energy: -303.127 Base-Backbone interact. energy: -2.455 local terms energy: -369.863894 where: bonds (distance) C4'-P energy: -82.882 bonds (distance) P-C4' energy: -87.731 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -54.998 tors. eta vs tors. theta energy: -81.733 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1671.758661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.758661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.005446 (E_RNA) where: Base-Base interactions energy: -1156.044 where: short stacking energy: -477.803 Base-Backbone interact. energy: -3.182 local terms energy: -520.779306 where: bonds (distance) C4'-P energy: -108.071 bonds (distance) P-C4' energy: -99.725 flat angles C4'-P-C4' energy: -108.020 flat angles P-C4'-P energy: -64.632 tors. eta vs tors. theta energy: -140.331 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1650.934999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.934999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.498152 (E_RNA) where: Base-Base interactions energy: -1149.252 where: short stacking energy: -474.666 Base-Backbone interact. energy: -0.907 local terms energy: -504.339918 where: bonds (distance) C4'-P energy: -99.210 bonds (distance) P-C4' energy: -98.504 flat angles C4'-P-C4' energy: -103.210 flat angles P-C4'-P energy: -76.812 tors. eta vs tors. theta energy: -126.603 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1586.560438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.560438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.601122 (E_RNA) where: Base-Base interactions energy: -1105.947 where: short stacking energy: -460.086 Base-Backbone interact. energy: -3.638 local terms energy: -478.015731 where: bonds (distance) C4'-P energy: -87.757 bonds (distance) P-C4' energy: -78.855 flat angles C4'-P-C4' energy: -118.304 flat angles P-C4'-P energy: -73.611 tors. eta vs tors. theta energy: -119.488 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1501.570181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.570181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.474589 (E_RNA) where: Base-Base interactions energy: -1028.775 where: short stacking energy: -430.378 Base-Backbone interact. energy: -0.630 local terms energy: -477.069973 where: bonds (distance) C4'-P energy: -86.253 bonds (distance) P-C4' energy: -107.732 flat angles C4'-P-C4' energy: -111.446 flat angles P-C4'-P energy: -72.407 tors. eta vs tors. theta energy: -99.233 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1399.549404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.549404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.114495 (E_RNA) where: Base-Base interactions energy: -939.504 where: short stacking energy: -399.672 Base-Backbone interact. energy: -4.147 local terms energy: -477.463707 where: bonds (distance) C4'-P energy: -99.071 bonds (distance) P-C4' energy: -94.067 flat angles C4'-P-C4' energy: -101.887 flat angles P-C4'-P energy: -73.010 tors. eta vs tors. theta energy: -109.429 Dist. restrs. and SS energy: 21.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1388.685486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.685486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.674155 (E_RNA) where: Base-Base interactions energy: -978.234 where: short stacking energy: -378.500 Base-Backbone interact. energy: 0.151 local terms energy: -420.590648 where: bonds (distance) C4'-P energy: -83.948 bonds (distance) P-C4' energy: -97.244 flat angles C4'-P-C4' energy: -100.065 flat angles P-C4'-P energy: -49.997 tors. eta vs tors. theta energy: -89.338 Dist. restrs. and SS energy: 9.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1354.583992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.583992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.835651 (E_RNA) where: Base-Base interactions energy: -961.063 where: short stacking energy: -385.854 Base-Backbone interact. energy: 7.133 local terms energy: -422.905769 where: bonds (distance) C4'-P energy: -79.126 bonds (distance) P-C4' energy: -75.787 flat angles C4'-P-C4' energy: -101.398 flat angles P-C4'-P energy: -63.532 tors. eta vs tors. theta energy: -103.063 Dist. restrs. and SS energy: 22.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1253.505895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.505895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.440691 (E_RNA) where: Base-Base interactions energy: -852.240 where: short stacking energy: -338.305 Base-Backbone interact. energy: 1.285 local terms energy: -414.485907 where: bonds (distance) C4'-P energy: -88.863 bonds (distance) P-C4' energy: -96.857 flat angles C4'-P-C4' energy: -85.430 flat angles P-C4'-P energy: -64.345 tors. eta vs tors. theta energy: -78.990 Dist. restrs. and SS energy: 11.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1113.252423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.252423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.856093 (E_RNA) where: Base-Base interactions energy: -753.397 where: short stacking energy: -322.466 Base-Backbone interact. energy: -1.673 local terms energy: -377.786660 where: bonds (distance) C4'-P energy: -67.227 bonds (distance) P-C4' energy: -90.828 flat angles C4'-P-C4' energy: -106.201 flat angles P-C4'-P energy: -49.307 tors. eta vs tors. theta energy: -64.224 Dist. restrs. and SS energy: 19.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1138.997187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.997187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.182628 (E_RNA) where: Base-Base interactions energy: -813.021 where: short stacking energy: -330.549 Base-Backbone interact. energy: -0.787 local terms energy: -337.374755 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -83.671 flat angles C4'-P-C4' energy: -83.555 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -78.705 Dist. restrs. and SS energy: 12.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1687.055365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.055365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.118729 (E_RNA) where: Base-Base interactions energy: -1164.862 where: short stacking energy: -500.921 Base-Backbone interact. energy: -0.781 local terms energy: -530.476630 where: bonds (distance) C4'-P energy: -90.523 bonds (distance) P-C4' energy: -110.645 flat angles C4'-P-C4' energy: -108.689 flat angles P-C4'-P energy: -77.533 tors. eta vs tors. theta energy: -143.086 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1652.725897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.725897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.443855 (E_RNA) where: Base-Base interactions energy: -1143.299 where: short stacking energy: -487.541 Base-Backbone interact. energy: 1.265 local terms energy: -512.410241 where: bonds (distance) C4'-P energy: -100.987 bonds (distance) P-C4' energy: -98.543 flat angles C4'-P-C4' energy: -107.144 flat angles P-C4'-P energy: -67.938 tors. eta vs tors. theta energy: -137.798 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1609.482968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.482968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.552010 (E_RNA) where: Base-Base interactions energy: -1090.504 where: short stacking energy: -467.109 Base-Backbone interact. energy: 3.446 local terms energy: -524.493401 where: bonds (distance) C4'-P energy: -106.375 bonds (distance) P-C4' energy: -97.522 flat angles C4'-P-C4' energy: -105.112 flat angles P-C4'-P energy: -83.873 tors. eta vs tors. theta energy: -131.611 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1525.203688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.203688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.190187 (E_RNA) where: Base-Base interactions energy: -1036.842 where: short stacking energy: -433.224 Base-Backbone interact. energy: -1.893 local terms energy: -489.455423 where: bonds (distance) C4'-P energy: -88.097 bonds (distance) P-C4' energy: -107.127 flat angles C4'-P-C4' energy: -112.895 flat angles P-C4'-P energy: -74.677 tors. eta vs tors. theta energy: -106.659 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1386.362396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.362396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.173482 (E_RNA) where: Base-Base interactions energy: -957.890 where: short stacking energy: -401.450 Base-Backbone interact. energy: -0.746 local terms energy: -460.537786 where: bonds (distance) C4'-P energy: -89.675 bonds (distance) P-C4' energy: -80.726 flat angles C4'-P-C4' energy: -90.950 flat angles P-C4'-P energy: -83.896 tors. eta vs tors. theta energy: -115.291 Dist. restrs. and SS energy: 32.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1355.882739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.882739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.688541 (E_RNA) where: Base-Base interactions energy: -955.212 where: short stacking energy: -382.567 Base-Backbone interact. energy: 0.928 local terms energy: -408.404442 where: bonds (distance) C4'-P energy: -77.048 bonds (distance) P-C4' energy: -97.056 flat angles C4'-P-C4' energy: -92.948 flat angles P-C4'-P energy: -60.918 tors. eta vs tors. theta energy: -80.434 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1322.586595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.586595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.888850 (E_RNA) where: Base-Base interactions energy: -933.237 where: short stacking energy: -369.001 Base-Backbone interact. energy: 2.390 local terms energy: -419.041832 where: bonds (distance) C4'-P energy: -88.846 bonds (distance) P-C4' energy: -84.913 flat angles C4'-P-C4' energy: -82.884 flat angles P-C4'-P energy: -75.782 tors. eta vs tors. theta energy: -86.617 Dist. restrs. and SS energy: 27.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1269.517355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.517355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.304611 (E_RNA) where: Base-Base interactions energy: -873.880 where: short stacking energy: -350.968 Base-Backbone interact. energy: -1.969 local terms energy: -414.455885 where: bonds (distance) C4'-P energy: -79.695 bonds (distance) P-C4' energy: -86.811 flat angles C4'-P-C4' energy: -89.452 flat angles P-C4'-P energy: -67.522 tors. eta vs tors. theta energy: -90.976 Dist. restrs. and SS energy: 20.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1186.009082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.009082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.995015 (E_RNA) where: Base-Base interactions energy: -836.406 where: short stacking energy: -336.141 Base-Backbone interact. energy: -1.855 local terms energy: -357.733086 where: bonds (distance) C4'-P energy: -82.876 bonds (distance) P-C4' energy: -85.041 flat angles C4'-P-C4' energy: -69.601 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: 9.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1068.991414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.991414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.388754 (E_RNA) where: Base-Base interactions energy: -753.399 where: short stacking energy: -314.347 Base-Backbone interact. energy: 1.701 local terms energy: -332.690857 where: bonds (distance) C4'-P energy: -70.253 bonds (distance) P-C4' energy: -75.538 flat angles C4'-P-C4' energy: -91.034 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: 15.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1674.634529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.634529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.053938 (E_RNA) where: Base-Base interactions energy: -1153.190 where: short stacking energy: -477.521 Base-Backbone interact. energy: -0.716 local terms energy: -529.147610 where: bonds (distance) C4'-P energy: -113.302 bonds (distance) P-C4' energy: -104.546 flat angles C4'-P-C4' energy: -97.009 flat angles P-C4'-P energy: -79.085 tors. eta vs tors. theta energy: -135.206 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1660.288392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.288392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.130136 (E_RNA) where: Base-Base interactions energy: -1136.238 where: short stacking energy: -473.649 Base-Backbone interact. energy: -1.579 local terms energy: -524.312805 where: bonds (distance) C4'-P energy: -115.268 bonds (distance) P-C4' energy: -83.934 flat angles C4'-P-C4' energy: -116.053 flat angles P-C4'-P energy: -75.367 tors. eta vs tors. theta energy: -133.690 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1602.293470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.293470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.447768 (E_RNA) where: Base-Base interactions energy: -1097.532 where: short stacking energy: -442.600 Base-Backbone interact. energy: -3.717 local terms energy: -502.198225 where: bonds (distance) C4'-P energy: -97.060 bonds (distance) P-C4' energy: -97.017 flat angles C4'-P-C4' energy: -109.579 flat angles P-C4'-P energy: -78.827 tors. eta vs tors. theta energy: -119.715 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1518.556097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.556097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.038331 (E_RNA) where: Base-Base interactions energy: -1031.604 where: short stacking energy: -420.945 Base-Backbone interact. energy: -3.043 local terms energy: -490.391043 where: bonds (distance) C4'-P energy: -93.800 bonds (distance) P-C4' energy: -109.919 flat angles C4'-P-C4' energy: -101.561 flat angles P-C4'-P energy: -64.415 tors. eta vs tors. theta energy: -120.695 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1429.735090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.735090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.903604 (E_RNA) where: Base-Base interactions energy: -997.803 where: short stacking energy: -427.582 Base-Backbone interact. energy: -3.972 local terms energy: -457.128554 where: bonds (distance) C4'-P energy: -89.922 bonds (distance) P-C4' energy: -95.084 flat angles C4'-P-C4' energy: -107.385 flat angles P-C4'-P energy: -56.603 tors. eta vs tors. theta energy: -108.136 Dist. restrs. and SS energy: 29.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1351.421791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.421791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.545717 (E_RNA) where: Base-Base interactions energy: -936.111 where: short stacking energy: -352.179 Base-Backbone interact. energy: 0.385 local terms energy: -424.819631 where: bonds (distance) C4'-P energy: -106.321 bonds (distance) P-C4' energy: -83.047 flat angles C4'-P-C4' energy: -101.458 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -84.898 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1243.088978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.088978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.833622 (E_RNA) where: Base-Base interactions energy: -860.097 where: short stacking energy: -344.461 Base-Backbone interact. energy: -1.119 local terms energy: -422.617216 where: bonds (distance) C4'-P energy: -101.581 bonds (distance) P-C4' energy: -104.307 flat angles C4'-P-C4' energy: -93.809 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -89.206 Dist. restrs. and SS energy: 40.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1303.485960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.485960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.059830 (E_RNA) where: Base-Base interactions energy: -923.230 where: short stacking energy: -381.385 Base-Backbone interact. energy: 4.211 local terms energy: -400.040706 where: bonds (distance) C4'-P energy: -88.266 bonds (distance) P-C4' energy: -83.346 flat angles C4'-P-C4' energy: -96.768 flat angles P-C4'-P energy: -45.637 tors. eta vs tors. theta energy: -86.024 Dist. restrs. and SS energy: 15.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1154.125056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.125056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.254183 (E_RNA) where: Base-Base interactions energy: -762.187 where: short stacking energy: -314.078 Base-Backbone interact. energy: 1.695 local terms energy: -403.762123 where: bonds (distance) C4'-P energy: -94.973 bonds (distance) P-C4' energy: -83.215 flat angles C4'-P-C4' energy: -91.686 flat angles P-C4'-P energy: -56.092 tors. eta vs tors. theta energy: -77.797 Dist. restrs. and SS energy: 10.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1097.555668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.555668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.438753 (E_RNA) where: Base-Base interactions energy: -735.336 where: short stacking energy: -295.375 Base-Backbone interact. energy: -2.602 local terms energy: -380.500744 where: bonds (distance) C4'-P energy: -78.183 bonds (distance) P-C4' energy: -91.767 flat angles C4'-P-C4' energy: -84.854 flat angles P-C4'-P energy: -54.828 tors. eta vs tors. theta energy: -70.869 Dist. restrs. and SS energy: 20.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1680.557846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.557846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.735957 (E_RNA) where: Base-Base interactions energy: -1158.680 where: short stacking energy: -485.478 Base-Backbone interact. energy: -2.366 local terms energy: -527.689901 where: bonds (distance) C4'-P energy: -113.492 bonds (distance) P-C4' energy: -102.871 flat angles C4'-P-C4' energy: -113.202 flat angles P-C4'-P energy: -67.404 tors. eta vs tors. theta energy: -130.720 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1661.930317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.930317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.084899 (E_RNA) where: Base-Base interactions energy: -1136.587 where: short stacking energy: -467.732 Base-Backbone interact. energy: -1.576 local terms energy: -528.921426 where: bonds (distance) C4'-P energy: -97.444 bonds (distance) P-C4' energy: -103.399 flat angles C4'-P-C4' energy: -105.147 flat angles P-C4'-P energy: -83.843 tors. eta vs tors. theta energy: -139.089 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1650.703043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.703043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.762314 (E_RNA) where: Base-Base interactions energy: -1143.288 where: short stacking energy: -480.457 Base-Backbone interact. energy: -2.115 local terms energy: -509.359205 where: bonds (distance) C4'-P energy: -100.887 bonds (distance) P-C4' energy: -98.311 flat angles C4'-P-C4' energy: -98.143 flat angles P-C4'-P energy: -85.135 tors. eta vs tors. theta energy: -126.882 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1492.573782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.573782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.537992 (E_RNA) where: Base-Base interactions energy: -1019.034 where: short stacking energy: -434.828 Base-Backbone interact. energy: 1.290 local terms energy: -477.793956 where: bonds (distance) C4'-P energy: -87.458 bonds (distance) P-C4' energy: -100.405 flat angles C4'-P-C4' energy: -109.260 flat angles P-C4'-P energy: -63.638 tors. eta vs tors. theta energy: -117.033 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1437.018963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.018963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.908721 (E_RNA) where: Base-Base interactions energy: -989.659 where: short stacking energy: -435.672 Base-Backbone interact. energy: 5.602 local terms energy: -480.851126 where: bonds (distance) C4'-P energy: -89.331 bonds (distance) P-C4' energy: -101.321 flat angles C4'-P-C4' energy: -111.642 flat angles P-C4'-P energy: -62.561 tors. eta vs tors. theta energy: -115.996 Dist. restrs. and SS energy: 27.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1363.101979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.101979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.849315 (E_RNA) where: Base-Base interactions energy: -930.124 where: short stacking energy: -368.618 Base-Backbone interact. energy: -2.239 local terms energy: -439.486550 where: bonds (distance) C4'-P energy: -99.388 bonds (distance) P-C4' energy: -98.413 flat angles C4'-P-C4' energy: -102.862 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -91.836 Dist. restrs. and SS energy: 8.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1272.060529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.060529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.450485 (E_RNA) where: Base-Base interactions energy: -870.501 where: short stacking energy: -360.661 Base-Backbone interact. energy: 2.262 local terms energy: -423.211259 where: bonds (distance) C4'-P energy: -97.435 bonds (distance) P-C4' energy: -85.812 flat angles C4'-P-C4' energy: -96.025 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -94.438 Dist. restrs. and SS energy: 19.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1212.208255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.208255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.892584 (E_RNA) where: Base-Base interactions energy: -839.824 where: short stacking energy: -340.656 Base-Backbone interact. energy: 2.748 local terms energy: -409.816248 where: bonds (distance) C4'-P energy: -93.249 bonds (distance) P-C4' energy: -76.826 flat angles C4'-P-C4' energy: -94.505 flat angles P-C4'-P energy: -55.242 tors. eta vs tors. theta energy: -89.994 Dist. restrs. and SS energy: 34.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1120.417151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.417151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.656293 (E_RNA) where: Base-Base interactions energy: -767.582 where: short stacking energy: -312.802 Base-Backbone interact. energy: -0.376 local terms energy: -371.698673 where: bonds (distance) C4'-P energy: -85.199 bonds (distance) P-C4' energy: -82.939 flat angles C4'-P-C4' energy: -92.228 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: 19.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1067.105146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.105146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.956546 (E_RNA) where: Base-Base interactions energy: -699.030 where: short stacking energy: -244.714 Base-Backbone interact. energy: -2.213 local terms energy: -375.713517 where: bonds (distance) C4'-P energy: -91.517 bonds (distance) P-C4' energy: -74.076 flat angles C4'-P-C4' energy: -82.339 flat angles P-C4'-P energy: -58.626 tors. eta vs tors. theta energy: -69.154 Dist. restrs. and SS energy: 9.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1664.501006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.501006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.430895 (E_RNA) where: Base-Base interactions energy: -1141.232 where: short stacking energy: -473.112 Base-Backbone interact. energy: -1.303 local terms energy: -530.896103 where: bonds (distance) C4'-P energy: -112.941 bonds (distance) P-C4' energy: -98.119 flat angles C4'-P-C4' energy: -118.375 flat angles P-C4'-P energy: -66.007 tors. eta vs tors. theta energy: -135.455 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1696.616682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.616682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.253639 (E_RNA) where: Base-Base interactions energy: -1168.507 where: short stacking energy: -488.330 Base-Backbone interact. energy: -4.141 local terms energy: -527.605252 where: bonds (distance) C4'-P energy: -103.074 bonds (distance) P-C4' energy: -104.635 flat angles C4'-P-C4' energy: -116.158 flat angles P-C4'-P energy: -65.934 tors. eta vs tors. theta energy: -137.804 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1676.663617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.663617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.545859 (E_RNA) where: Base-Base interactions energy: -1167.798 where: short stacking energy: -494.931 Base-Backbone interact. energy: -1.802 local terms energy: -507.945696 where: bonds (distance) C4'-P energy: -97.633 bonds (distance) P-C4' energy: -114.517 flat angles C4'-P-C4' energy: -106.858 flat angles P-C4'-P energy: -54.481 tors. eta vs tors. theta energy: -134.456 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1487.304962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.304962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.891906 (E_RNA) where: Base-Base interactions energy: -1043.078 where: short stacking energy: -419.815 Base-Backbone interact. energy: 1.420 local terms energy: -452.233963 where: bonds (distance) C4'-P energy: -89.532 bonds (distance) P-C4' energy: -95.372 flat angles C4'-P-C4' energy: -104.814 flat angles P-C4'-P energy: -57.696 tors. eta vs tors. theta energy: -104.819 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1424.735438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.735438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.760424 (E_RNA) where: Base-Base interactions energy: -987.834 where: short stacking energy: -388.030 Base-Backbone interact. energy: 3.542 local terms energy: -464.467798 where: bonds (distance) C4'-P energy: -84.906 bonds (distance) P-C4' energy: -101.798 flat angles C4'-P-C4' energy: -100.705 flat angles P-C4'-P energy: -71.611 tors. eta vs tors. theta energy: -105.447 Dist. restrs. and SS energy: 24.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1350.625431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.625431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.400939 (E_RNA) where: Base-Base interactions energy: -921.462 where: short stacking energy: -364.344 Base-Backbone interact. energy: -3.099 local terms energy: -435.839690 where: bonds (distance) C4'-P energy: -87.529 bonds (distance) P-C4' energy: -99.708 flat angles C4'-P-C4' energy: -98.920 flat angles P-C4'-P energy: -55.147 tors. eta vs tors. theta energy: -94.537 Dist. restrs. and SS energy: 9.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1329.567452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.567452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.149958 (E_RNA) where: Base-Base interactions energy: -913.419 where: short stacking energy: -354.647 Base-Backbone interact. energy: -1.323 local terms energy: -429.407942 where: bonds (distance) C4'-P energy: -96.160 bonds (distance) P-C4' energy: -90.388 flat angles C4'-P-C4' energy: -97.878 flat angles P-C4'-P energy: -57.147 tors. eta vs tors. theta energy: -87.835 Dist. restrs. and SS energy: 14.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1223.987068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.987068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.879052 (E_RNA) where: Base-Base interactions energy: -858.998 where: short stacking energy: -358.152 Base-Backbone interact. energy: 3.075 local terms energy: -382.956707 where: bonds (distance) C4'-P energy: -83.017 bonds (distance) P-C4' energy: -80.019 flat angles C4'-P-C4' energy: -85.469 flat angles P-C4'-P energy: -49.510 tors. eta vs tors. theta energy: -84.942 Dist. restrs. and SS energy: 14.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1162.394000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.394000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.940230 (E_RNA) where: Base-Base interactions energy: -807.712 where: short stacking energy: -338.907 Base-Backbone interact. energy: -3.486 local terms energy: -389.742226 where: bonds (distance) C4'-P energy: -76.875 bonds (distance) P-C4' energy: -92.662 flat angles C4'-P-C4' energy: -90.657 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -74.385 Dist. restrs. and SS energy: 38.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1042.412001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.412001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.875121 (E_RNA) where: Base-Base interactions energy: -737.461 where: short stacking energy: -302.952 Base-Backbone interact. energy: -0.358 local terms energy: -321.056458 where: bonds (distance) C4'-P energy: -73.911 bonds (distance) P-C4' energy: -71.159 flat angles C4'-P-C4' energy: -74.218 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -66.228 Dist. restrs. and SS energy: 16.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1713.914179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.914179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.598894 (E_RNA) where: Base-Base interactions energy: -1191.752 where: short stacking energy: -501.545 Base-Backbone interact. energy: 2.200 local terms energy: -528.046714 where: bonds (distance) C4'-P energy: -97.147 bonds (distance) P-C4' energy: -106.484 flat angles C4'-P-C4' energy: -113.107 flat angles P-C4'-P energy: -74.168 tors. eta vs tors. theta energy: -137.142 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1622.401582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.401582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.943588 (E_RNA) where: Base-Base interactions energy: -1109.727 where: short stacking energy: -479.887 Base-Backbone interact. energy: 0.990 local terms energy: -522.206775 where: bonds (distance) C4'-P energy: -106.423 bonds (distance) P-C4' energy: -111.547 flat angles C4'-P-C4' energy: -108.760 flat angles P-C4'-P energy: -67.809 tors. eta vs tors. theta energy: -127.669 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1643.955304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.955304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.254846 (E_RNA) where: Base-Base interactions energy: -1139.958 where: short stacking energy: -469.999 Base-Backbone interact. energy: -3.193 local terms energy: -504.103817 where: bonds (distance) C4'-P energy: -101.191 bonds (distance) P-C4' energy: -102.813 flat angles C4'-P-C4' energy: -107.904 flat angles P-C4'-P energy: -71.744 tors. eta vs tors. theta energy: -120.452 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1489.951301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.951301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.289793 (E_RNA) where: Base-Base interactions energy: -1025.152 where: short stacking energy: -422.997 Base-Backbone interact. energy: -4.434 local terms energy: -463.703741 where: bonds (distance) C4'-P energy: -107.834 bonds (distance) P-C4' energy: -89.304 flat angles C4'-P-C4' energy: -107.241 flat angles P-C4'-P energy: -54.927 tors. eta vs tors. theta energy: -104.397 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1442.881853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.881853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.497751 (E_RNA) where: Base-Base interactions energy: -1000.709 where: short stacking energy: -416.863 Base-Backbone interact. energy: -2.504 local terms energy: -469.284651 where: bonds (distance) C4'-P energy: -107.159 bonds (distance) P-C4' energy: -96.055 flat angles C4'-P-C4' energy: -95.633 flat angles P-C4'-P energy: -56.182 tors. eta vs tors. theta energy: -114.256 Dist. restrs. and SS energy: 29.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1382.299256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.299256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.054504 (E_RNA) where: Base-Base interactions energy: -983.103 where: short stacking energy: -389.683 Base-Backbone interact. energy: -1.183 local terms energy: -409.768821 where: bonds (distance) C4'-P energy: -81.939 bonds (distance) P-C4' energy: -83.507 flat angles C4'-P-C4' energy: -88.918 flat angles P-C4'-P energy: -55.880 tors. eta vs tors. theta energy: -99.525 Dist. restrs. and SS energy: 11.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1326.430885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.430885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.836855 (E_RNA) where: Base-Base interactions energy: -912.142 where: short stacking energy: -389.480 Base-Backbone interact. energy: 0.452 local terms energy: -428.147109 where: bonds (distance) C4'-P energy: -96.095 bonds (distance) P-C4' energy: -82.567 flat angles C4'-P-C4' energy: -100.301 flat angles P-C4'-P energy: -62.050 tors. eta vs tors. theta energy: -87.134 Dist. restrs. and SS energy: 13.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1175.547072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.547072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.080383 (E_RNA) where: Base-Base interactions energy: -797.362 where: short stacking energy: -317.669 Base-Backbone interact. energy: -3.987 local terms energy: -394.731304 where: bonds (distance) C4'-P energy: -77.310 bonds (distance) P-C4' energy: -92.192 flat angles C4'-P-C4' energy: -94.545 flat angles P-C4'-P energy: -50.854 tors. eta vs tors. theta energy: -79.830 Dist. restrs. and SS energy: 20.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1147.082063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.082063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.518196 (E_RNA) where: Base-Base interactions energy: -809.418 where: short stacking energy: -338.801 Base-Backbone interact. energy: 5.680 local terms energy: -355.780288 where: bonds (distance) C4'-P energy: -71.613 bonds (distance) P-C4' energy: -85.897 flat angles C4'-P-C4' energy: -86.271 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -68.381 Dist. restrs. and SS energy: 12.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1039.249062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.249062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.274415 (E_RNA) where: Base-Base interactions energy: -747.678 where: short stacking energy: -293.461 Base-Backbone interact. energy: 1.931 local terms energy: -325.526676 where: bonds (distance) C4'-P energy: -70.015 bonds (distance) P-C4' energy: -68.211 flat angles C4'-P-C4' energy: -81.278 flat angles P-C4'-P energy: -45.263 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: 32.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1698.046996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.046996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.524956 (E_RNA) where: Base-Base interactions energy: -1165.974 where: short stacking energy: -515.394 Base-Backbone interact. energy: 0.242 local terms energy: -536.793200 where: bonds (distance) C4'-P energy: -105.335 bonds (distance) P-C4' energy: -94.221 flat angles C4'-P-C4' energy: -115.094 flat angles P-C4'-P energy: -78.489 tors. eta vs tors. theta energy: -143.654 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1639.285677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.285677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.012435 (E_RNA) where: Base-Base interactions energy: -1130.873 where: short stacking energy: -469.440 Base-Backbone interact. energy: -1.743 local terms energy: -516.395926 where: bonds (distance) C4'-P energy: -101.043 bonds (distance) P-C4' energy: -107.012 flat angles C4'-P-C4' energy: -109.650 flat angles P-C4'-P energy: -68.913 tors. eta vs tors. theta energy: -129.778 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1604.112671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.112671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.425984 (E_RNA) where: Base-Base interactions energy: -1119.270 where: short stacking energy: -466.680 Base-Backbone interact. energy: -1.502 local terms energy: -489.653277 where: bonds (distance) C4'-P energy: -92.815 bonds (distance) P-C4' energy: -91.764 flat angles C4'-P-C4' energy: -109.464 flat angles P-C4'-P energy: -72.077 tors. eta vs tors. theta energy: -123.533 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1478.013588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.013588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.524326 (E_RNA) where: Base-Base interactions energy: -1015.188 where: short stacking energy: -426.381 Base-Backbone interact. energy: -0.741 local terms energy: -468.595650 where: bonds (distance) C4'-P energy: -90.467 bonds (distance) P-C4' energy: -97.055 flat angles C4'-P-C4' energy: -108.343 flat angles P-C4'-P energy: -66.776 tors. eta vs tors. theta energy: -105.955 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1413.964553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.964553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.771500 (E_RNA) where: Base-Base interactions energy: -1005.513 where: short stacking energy: -413.459 Base-Backbone interact. energy: -0.352 local terms energy: -425.906537 where: bonds (distance) C4'-P energy: -91.124 bonds (distance) P-C4' energy: -77.394 flat angles C4'-P-C4' energy: -93.056 flat angles P-C4'-P energy: -61.156 tors. eta vs tors. theta energy: -103.176 Dist. restrs. and SS energy: 17.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1361.603618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.603618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.083738 (E_RNA) where: Base-Base interactions energy: -940.079 where: short stacking energy: -365.196 Base-Backbone interact. energy: -2.472 local terms energy: -429.532950 where: bonds (distance) C4'-P energy: -88.233 bonds (distance) P-C4' energy: -81.584 flat angles C4'-P-C4' energy: -98.962 flat angles P-C4'-P energy: -74.836 tors. eta vs tors. theta energy: -85.918 Dist. restrs. and SS energy: 10.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1319.339509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.339509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.343182 (E_RNA) where: Base-Base interactions energy: -916.158 where: short stacking energy: -358.438 Base-Backbone interact. energy: 6.410 local terms energy: -417.594985 where: bonds (distance) C4'-P energy: -84.474 bonds (distance) P-C4' energy: -85.318 flat angles C4'-P-C4' energy: -96.525 flat angles P-C4'-P energy: -67.527 tors. eta vs tors. theta energy: -83.751 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1202.337065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.337065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.673403 (E_RNA) where: Base-Base interactions energy: -855.777 where: short stacking energy: -337.741 Base-Backbone interact. energy: -2.442 local terms energy: -351.455259 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -83.343 flat angles C4'-P-C4' energy: -86.029 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -72.916 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1113.726559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.726559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.655820 (E_RNA) where: Base-Base interactions energy: -779.513 where: short stacking energy: -327.122 Base-Backbone interact. energy: 5.125 local terms energy: -361.267775 where: bonds (distance) C4'-P energy: -73.100 bonds (distance) P-C4' energy: -84.198 flat angles C4'-P-C4' energy: -72.869 flat angles P-C4'-P energy: -50.883 tors. eta vs tors. theta energy: -80.218 Dist. restrs. and SS energy: 21.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1071.241588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.241588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.189550 (E_RNA) where: Base-Base interactions energy: -747.673 where: short stacking energy: -299.968 Base-Backbone interact. energy: -0.012 local terms energy: -344.505017 where: bonds (distance) C4'-P energy: -83.098 bonds (distance) P-C4' energy: -80.221 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -59.202 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 20.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1692.350516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.350516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.512800 (E_RNA) where: Base-Base interactions energy: -1178.716 where: short stacking energy: -494.072 Base-Backbone interact. energy: -0.335 local terms energy: -520.461913 where: bonds (distance) C4'-P energy: -98.642 bonds (distance) P-C4' energy: -99.685 flat angles C4'-P-C4' energy: -116.970 flat angles P-C4'-P energy: -74.967 tors. eta vs tors. theta energy: -130.198 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1657.702465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.702465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.535619 (E_RNA) where: Base-Base interactions energy: -1124.123 where: short stacking energy: -478.361 Base-Backbone interact. energy: -3.926 local terms energy: -532.486409 where: bonds (distance) C4'-P energy: -99.164 bonds (distance) P-C4' energy: -110.627 flat angles C4'-P-C4' energy: -116.075 flat angles P-C4'-P energy: -63.472 tors. eta vs tors. theta energy: -143.148 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1640.574631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.574631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.310620 (E_RNA) where: Base-Base interactions energy: -1143.370 where: short stacking energy: -465.112 Base-Backbone interact. energy: -2.273 local terms energy: -498.667993 where: bonds (distance) C4'-P energy: -92.273 bonds (distance) P-C4' energy: -102.637 flat angles C4'-P-C4' energy: -106.994 flat angles P-C4'-P energy: -72.626 tors. eta vs tors. theta energy: -124.138 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1491.263302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.263302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.590284 (E_RNA) where: Base-Base interactions energy: -996.095 where: short stacking energy: -425.983 Base-Backbone interact. energy: -0.471 local terms energy: -500.024370 where: bonds (distance) C4'-P energy: -89.658 bonds (distance) P-C4' energy: -105.978 flat angles C4'-P-C4' energy: -118.410 flat angles P-C4'-P energy: -72.121 tors. eta vs tors. theta energy: -113.857 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1354.174697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.174697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.328847 (E_RNA) where: Base-Base interactions energy: -950.979 where: short stacking energy: -375.591 Base-Backbone interact. energy: -3.660 local terms energy: -418.689946 where: bonds (distance) C4'-P energy: -74.851 bonds (distance) P-C4' energy: -98.695 flat angles C4'-P-C4' energy: -93.052 flat angles P-C4'-P energy: -61.462 tors. eta vs tors. theta energy: -90.629 Dist. restrs. and SS energy: 19.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1353.023204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.023204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.661974 (E_RNA) where: Base-Base interactions energy: -949.331 where: short stacking energy: -384.760 Base-Backbone interact. energy: -1.534 local terms energy: -417.797429 where: bonds (distance) C4'-P energy: -70.035 bonds (distance) P-C4' energy: -96.260 flat angles C4'-P-C4' energy: -100.332 flat angles P-C4'-P energy: -66.342 tors. eta vs tors. theta energy: -84.829 Dist. restrs. and SS energy: 15.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1313.800179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.800179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.563333 (E_RNA) where: Base-Base interactions energy: -943.705 where: short stacking energy: -387.450 Base-Backbone interact. energy: -2.501 local terms energy: -379.357393 where: bonds (distance) C4'-P energy: -72.225 bonds (distance) P-C4' energy: -84.836 flat angles C4'-P-C4' energy: -87.295 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -85.343 Dist. restrs. and SS energy: 11.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1189.526819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.526819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.784881 (E_RNA) where: Base-Base interactions energy: -807.302 where: short stacking energy: -335.095 Base-Backbone interact. energy: -2.946 local terms energy: -392.537509 where: bonds (distance) C4'-P energy: -86.307 bonds (distance) P-C4' energy: -93.732 flat angles C4'-P-C4' energy: -81.854 flat angles P-C4'-P energy: -50.912 tors. eta vs tors. theta energy: -79.733 Dist. restrs. and SS energy: 13.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1142.259452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.259452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.871028 (E_RNA) where: Base-Base interactions energy: -807.266 where: short stacking energy: -316.002 Base-Backbone interact. energy: -1.617 local terms energy: -358.988316 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -74.572 flat angles C4'-P-C4' energy: -78.737 flat angles P-C4'-P energy: -58.762 tors. eta vs tors. theta energy: -90.152 Dist. restrs. and SS energy: 25.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1083.475217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.475217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.422825 (E_RNA) where: Base-Base interactions energy: -745.957 where: short stacking energy: -276.014 Base-Backbone interact. energy: 3.356 local terms energy: -367.822175 where: bonds (distance) C4'-P energy: -71.111 bonds (distance) P-C4' energy: -90.592 flat angles C4'-P-C4' energy: -89.181 flat angles P-C4'-P energy: -60.622 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 26.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1722.341875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.341875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.222353 (E_RNA) where: Base-Base interactions energy: -1168.493 where: short stacking energy: -486.118 Base-Backbone interact. energy: -2.978 local terms energy: -556.751659 where: bonds (distance) C4'-P energy: -104.408 bonds (distance) P-C4' energy: -109.313 flat angles C4'-P-C4' energy: -117.160 flat angles P-C4'-P energy: -82.451 tors. eta vs tors. theta energy: -143.420 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1670.466044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.466044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.289916 (E_RNA) where: Base-Base interactions energy: -1143.308 where: short stacking energy: -480.218 Base-Backbone interact. energy: -2.447 local terms energy: -529.534330 where: bonds (distance) C4'-P energy: -114.638 bonds (distance) P-C4' energy: -100.207 flat angles C4'-P-C4' energy: -119.289 flat angles P-C4'-P energy: -65.819 tors. eta vs tors. theta energy: -129.581 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1632.929415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.929415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.553757 (E_RNA) where: Base-Base interactions energy: -1130.468 where: short stacking energy: -477.274 Base-Backbone interact. energy: -1.578 local terms energy: -502.506928 where: bonds (distance) C4'-P energy: -95.835 bonds (distance) P-C4' energy: -102.516 flat angles C4'-P-C4' energy: -102.154 flat angles P-C4'-P energy: -73.387 tors. eta vs tors. theta energy: -128.615 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1485.847013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.847013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.628094 (E_RNA) where: Base-Base interactions energy: -1010.513 where: short stacking energy: -428.822 Base-Backbone interact. energy: 1.814 local terms energy: -481.929142 where: bonds (distance) C4'-P energy: -93.760 bonds (distance) P-C4' energy: -95.293 flat angles C4'-P-C4' energy: -111.144 flat angles P-C4'-P energy: -65.820 tors. eta vs tors. theta energy: -115.912 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1445.145681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.145681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.735580 (E_RNA) where: Base-Base interactions energy: -1016.257 where: short stacking energy: -420.808 Base-Backbone interact. energy: 2.597 local terms energy: -452.075663 where: bonds (distance) C4'-P energy: -101.744 bonds (distance) P-C4' energy: -90.968 flat angles C4'-P-C4' energy: -103.696 flat angles P-C4'-P energy: -62.275 tors. eta vs tors. theta energy: -93.392 Dist. restrs. and SS energy: 20.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1373.815640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.815640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.692905 (E_RNA) where: Base-Base interactions energy: -958.865 where: short stacking energy: -397.290 Base-Backbone interact. energy: 11.567 local terms energy: -440.395143 where: bonds (distance) C4'-P energy: -90.027 bonds (distance) P-C4' energy: -100.094 flat angles C4'-P-C4' energy: -92.033 flat angles P-C4'-P energy: -54.363 tors. eta vs tors. theta energy: -103.878 Dist. restrs. and SS energy: 13.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1312.777085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.777085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.110913 (E_RNA) where: Base-Base interactions energy: -899.943 where: short stacking energy: -334.247 Base-Backbone interact. energy: 4.361 local terms energy: -422.529475 where: bonds (distance) C4'-P energy: -89.602 bonds (distance) P-C4' energy: -101.046 flat angles C4'-P-C4' energy: -94.863 flat angles P-C4'-P energy: -58.316 tors. eta vs tors. theta energy: -78.702 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1222.402840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.402840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.987127 (E_RNA) where: Base-Base interactions energy: -833.797 where: short stacking energy: -365.464 Base-Backbone interact. energy: 0.870 local terms energy: -399.060337 where: bonds (distance) C4'-P energy: -66.649 bonds (distance) P-C4' energy: -94.853 flat angles C4'-P-C4' energy: -93.169 flat angles P-C4'-P energy: -51.159 tors. eta vs tors. theta energy: -93.232 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1152.234224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.234224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.644848 (E_RNA) where: Base-Base interactions energy: -848.818 where: short stacking energy: -328.322 Base-Backbone interact. energy: 1.012 local terms energy: -326.838505 where: bonds (distance) C4'-P energy: -78.988 bonds (distance) P-C4' energy: -70.496 flat angles C4'-P-C4' energy: -81.145 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 22.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1003.321255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.321255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.876054 (E_RNA) where: Base-Base interactions energy: -671.655 where: short stacking energy: -266.510 Base-Backbone interact. energy: 3.582 local terms energy: -357.803047 where: bonds (distance) C4'-P energy: -83.335 bonds (distance) P-C4' energy: -85.822 flat angles C4'-P-C4' energy: -91.345 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 22.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1726.062858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.062858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.842011 (E_RNA) where: Base-Base interactions energy: -1193.859 where: short stacking energy: -495.911 Base-Backbone interact. energy: -2.565 local terms energy: -537.418554 where: bonds (distance) C4'-P energy: -104.200 bonds (distance) P-C4' energy: -101.097 flat angles C4'-P-C4' energy: -119.579 flat angles P-C4'-P energy: -67.538 tors. eta vs tors. theta energy: -145.005 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1691.475014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.475014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.820403 (E_RNA) where: Base-Base interactions energy: -1179.446 where: short stacking energy: -481.610 Base-Backbone interact. energy: -0.639 local terms energy: -514.734766 where: bonds (distance) C4'-P energy: -94.866 bonds (distance) P-C4' energy: -104.760 flat angles C4'-P-C4' energy: -112.246 flat angles P-C4'-P energy: -67.911 tors. eta vs tors. theta energy: -134.951 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1632.479106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.479106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.510473 (E_RNA) where: Base-Base interactions energy: -1128.538 where: short stacking energy: -474.285 Base-Backbone interact. energy: -3.543 local terms energy: -503.430214 where: bonds (distance) C4'-P energy: -102.100 bonds (distance) P-C4' energy: -91.377 flat angles C4'-P-C4' energy: -103.879 flat angles P-C4'-P energy: -76.144 tors. eta vs tors. theta energy: -129.930 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1492.991848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.991848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.635350 (E_RNA) where: Base-Base interactions energy: -1031.691 where: short stacking energy: -425.787 Base-Backbone interact. energy: -0.941 local terms energy: -467.003076 where: bonds (distance) C4'-P energy: -84.356 bonds (distance) P-C4' energy: -92.922 flat angles C4'-P-C4' energy: -100.247 flat angles P-C4'-P energy: -69.721 tors. eta vs tors. theta energy: -119.756 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1440.580838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.580838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.790099 (E_RNA) where: Base-Base interactions energy: -1010.228 where: short stacking energy: -422.691 Base-Backbone interact. energy: 0.095 local terms energy: -445.657366 where: bonds (distance) C4'-P energy: -85.558 bonds (distance) P-C4' energy: -83.921 flat angles C4'-P-C4' energy: -97.952 flat angles P-C4'-P energy: -59.213 tors. eta vs tors. theta energy: -119.012 Dist. restrs. and SS energy: 15.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1410.063632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.063632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.488361 (E_RNA) where: Base-Base interactions energy: -978.939 where: short stacking energy: -405.982 Base-Backbone interact. energy: -1.399 local terms energy: -445.150842 where: bonds (distance) C4'-P energy: -90.775 bonds (distance) P-C4' energy: -80.437 flat angles C4'-P-C4' energy: -94.338 flat angles P-C4'-P energy: -65.848 tors. eta vs tors. theta energy: -113.752 Dist. restrs. and SS energy: 15.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1217.297846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.297846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.663807 (E_RNA) where: Base-Base interactions energy: -807.089 where: short stacking energy: -347.505 Base-Backbone interact. energy: -1.668 local terms energy: -421.906410 where: bonds (distance) C4'-P energy: -83.960 bonds (distance) P-C4' energy: -101.757 flat angles C4'-P-C4' energy: -90.454 flat angles P-C4'-P energy: -62.135 tors. eta vs tors. theta energy: -83.600 Dist. restrs. and SS energy: 13.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1237.866494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.866494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.835293 (E_RNA) where: Base-Base interactions energy: -855.148 where: short stacking energy: -353.477 Base-Backbone interact. energy: 5.940 local terms energy: -402.626695 where: bonds (distance) C4'-P energy: -70.903 bonds (distance) P-C4' energy: -96.465 flat angles C4'-P-C4' energy: -92.346 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -92.564 Dist. restrs. and SS energy: 13.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1173.412615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.412615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.176415 (E_RNA) where: Base-Base interactions energy: -844.545 where: short stacking energy: -319.080 Base-Backbone interact. energy: 4.919 local terms energy: -362.550341 where: bonds (distance) C4'-P energy: -82.779 bonds (distance) P-C4' energy: -83.894 flat angles C4'-P-C4' energy: -77.904 flat angles P-C4'-P energy: -45.133 tors. eta vs tors. theta energy: -72.840 Dist. restrs. and SS energy: 28.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1007.570361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.570361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.340745 (E_RNA) where: Base-Base interactions energy: -700.443 where: short stacking energy: -275.346 Base-Backbone interact. energy: -2.726 local terms energy: -335.172001 where: bonds (distance) C4'-P energy: -83.420 bonds (distance) P-C4' energy: -85.008 flat angles C4'-P-C4' energy: -75.107 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -62.052 Dist. restrs. and SS energy: 30.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1739.333193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.333193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.139309 (E_RNA) where: Base-Base interactions energy: -1180.761 where: short stacking energy: -498.179 Base-Backbone interact. energy: -1.885 local terms energy: -564.492678 where: bonds (distance) C4'-P energy: -115.753 bonds (distance) P-C4' energy: -109.554 flat angles C4'-P-C4' energy: -112.215 flat angles P-C4'-P energy: -77.303 tors. eta vs tors. theta energy: -149.668 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1692.825884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.825884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.765659 (E_RNA) where: Base-Base interactions energy: -1150.041 where: short stacking energy: -466.682 Base-Backbone interact. energy: -0.137 local terms energy: -545.588227 where: bonds (distance) C4'-P energy: -106.484 bonds (distance) P-C4' energy: -111.869 flat angles C4'-P-C4' energy: -114.850 flat angles P-C4'-P energy: -76.872 tors. eta vs tors. theta energy: -135.513 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1637.463629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.463629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.486175 (E_RNA) where: Base-Base interactions energy: -1140.226 where: short stacking energy: -463.351 Base-Backbone interact. energy: -1.371 local terms energy: -497.888398 where: bonds (distance) C4'-P energy: -104.424 bonds (distance) P-C4' energy: -104.269 flat angles C4'-P-C4' energy: -97.407 flat angles P-C4'-P energy: -64.609 tors. eta vs tors. theta energy: -127.180 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1474.886109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.886109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.729729 (E_RNA) where: Base-Base interactions energy: -1026.993 where: short stacking energy: -432.688 Base-Backbone interact. energy: -4.090 local terms energy: -452.646861 where: bonds (distance) C4'-P energy: -90.753 bonds (distance) P-C4' energy: -95.546 flat angles C4'-P-C4' energy: -96.434 flat angles P-C4'-P energy: -58.752 tors. eta vs tors. theta energy: -111.162 Dist. restrs. and SS energy: 8.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1446.598326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.598326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.386917 (E_RNA) where: Base-Base interactions energy: -991.427 where: short stacking energy: -403.370 Base-Backbone interact. energy: -4.366 local terms energy: -466.594112 where: bonds (distance) C4'-P energy: -87.578 bonds (distance) P-C4' energy: -93.946 flat angles C4'-P-C4' energy: -111.892 flat angles P-C4'-P energy: -64.138 tors. eta vs tors. theta energy: -109.039 Dist. restrs. and SS energy: 15.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1400.449464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.449464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.764497 (E_RNA) where: Base-Base interactions energy: -959.884 where: short stacking energy: -409.860 Base-Backbone interact. energy: -0.849 local terms energy: -454.030933 where: bonds (distance) C4'-P energy: -92.271 bonds (distance) P-C4' energy: -96.355 flat angles C4'-P-C4' energy: -101.404 flat angles P-C4'-P energy: -53.076 tors. eta vs tors. theta energy: -110.925 Dist. restrs. and SS energy: 14.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1275.034078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.034078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.325685 (E_RNA) where: Base-Base interactions energy: -899.088 where: short stacking energy: -357.008 Base-Backbone interact. energy: -0.043 local terms energy: -384.194512 where: bonds (distance) C4'-P energy: -87.186 bonds (distance) P-C4' energy: -74.504 flat angles C4'-P-C4' energy: -90.582 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -80.257 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1276.975978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.975978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.966632 (E_RNA) where: Base-Base interactions energy: -882.575 where: short stacking energy: -360.485 Base-Backbone interact. energy: 5.458 local terms energy: -419.849537 where: bonds (distance) C4'-P energy: -75.750 bonds (distance) P-C4' energy: -96.570 flat angles C4'-P-C4' energy: -100.626 flat angles P-C4'-P energy: -64.743 tors. eta vs tors. theta energy: -82.160 Dist. restrs. and SS energy: 19.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1232.673704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.673704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.332995 (E_RNA) where: Base-Base interactions energy: -863.389 where: short stacking energy: -348.643 Base-Backbone interact. energy: 2.722 local terms energy: -399.666471 where: bonds (distance) C4'-P energy: -91.005 bonds (distance) P-C4' energy: -73.308 flat angles C4'-P-C4' energy: -101.500 flat angles P-C4'-P energy: -57.198 tors. eta vs tors. theta energy: -76.655 Dist. restrs. and SS energy: 27.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1023.075350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.075350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.040882 (E_RNA) where: Base-Base interactions energy: -704.186 where: short stacking energy: -272.491 Base-Backbone interact. energy: 1.344 local terms energy: -334.199159 where: bonds (distance) C4'-P energy: -66.589 bonds (distance) P-C4' energy: -83.929 flat angles C4'-P-C4' energy: -68.693 flat angles P-C4'-P energy: -55.751 tors. eta vs tors. theta energy: -59.236 Dist. restrs. and SS energy: 13.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1718.605479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.605479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.183679 (E_RNA) where: Base-Base interactions energy: -1210.128 where: short stacking energy: -503.616 Base-Backbone interact. energy: 1.930 local terms energy: -517.986084 where: bonds (distance) C4'-P energy: -99.587 bonds (distance) P-C4' energy: -112.311 flat angles C4'-P-C4' energy: -102.521 flat angles P-C4'-P energy: -53.314 tors. eta vs tors. theta energy: -150.253 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1723.996610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.996610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.846378 (E_RNA) where: Base-Base interactions energy: -1195.214 where: short stacking energy: -511.603 Base-Backbone interact. energy: -3.506 local terms energy: -528.126726 where: bonds (distance) C4'-P energy: -93.950 bonds (distance) P-C4' energy: -103.498 flat angles C4'-P-C4' energy: -117.083 flat angles P-C4'-P energy: -71.883 tors. eta vs tors. theta energy: -141.713 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1614.000365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.000365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.473879 (E_RNA) where: Base-Base interactions energy: -1127.888 where: short stacking energy: -469.412 Base-Backbone interact. energy: 3.869 local terms energy: -493.454899 where: bonds (distance) C4'-P energy: -91.255 bonds (distance) P-C4' energy: -92.474 flat angles C4'-P-C4' energy: -113.610 flat angles P-C4'-P energy: -68.918 tors. eta vs tors. theta energy: -127.198 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1522.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.570407 (E_RNA) where: Base-Base interactions energy: -1060.041 where: short stacking energy: -430.894 Base-Backbone interact. energy: -3.869 local terms energy: -463.660236 where: bonds (distance) C4'-P energy: -97.820 bonds (distance) P-C4' energy: -87.885 flat angles C4'-P-C4' energy: -99.709 flat angles P-C4'-P energy: -60.440 tors. eta vs tors. theta energy: -117.806 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1433.063315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.063315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.182437 (E_RNA) where: Base-Base interactions energy: -967.925 where: short stacking energy: -415.220 Base-Backbone interact. energy: -0.950 local terms energy: -475.306930 where: bonds (distance) C4'-P energy: -90.595 bonds (distance) P-C4' energy: -102.153 flat angles C4'-P-C4' energy: -108.281 flat angles P-C4'-P energy: -67.608 tors. eta vs tors. theta energy: -106.670 Dist. restrs. and SS energy: 11.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1398.479982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.479982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.846163 (E_RNA) where: Base-Base interactions energy: -965.269 where: short stacking energy: -390.374 Base-Backbone interact. energy: -1.687 local terms energy: -446.890575 where: bonds (distance) C4'-P energy: -80.435 bonds (distance) P-C4' energy: -96.549 flat angles C4'-P-C4' energy: -97.557 flat angles P-C4'-P energy: -63.352 tors. eta vs tors. theta energy: -108.997 Dist. restrs. and SS energy: 15.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1283.913078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.913078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.352133 (E_RNA) where: Base-Base interactions energy: -901.014 where: short stacking energy: -356.076 Base-Backbone interact. energy: 3.437 local terms energy: -391.774630 where: bonds (distance) C4'-P energy: -68.873 bonds (distance) P-C4' energy: -95.586 flat angles C4'-P-C4' energy: -87.245 flat angles P-C4'-P energy: -55.581 tors. eta vs tors. theta energy: -84.490 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1283.442764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.442764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.434808 (E_RNA) where: Base-Base interactions energy: -911.187 where: short stacking energy: -335.152 Base-Backbone interact. energy: 0.332 local terms energy: -392.580551 where: bonds (distance) C4'-P energy: -87.416 bonds (distance) P-C4' energy: -92.353 flat angles C4'-P-C4' energy: -94.507 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -67.357 Dist. restrs. and SS energy: 19.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1223.924757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.924757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.118688 (E_RNA) where: Base-Base interactions energy: -860.091 where: short stacking energy: -348.328 Base-Backbone interact. energy: -4.757 local terms energy: -380.270501 where: bonds (distance) C4'-P energy: -77.439 bonds (distance) P-C4' energy: -66.841 flat angles C4'-P-C4' energy: -99.031 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -87.777 Dist. restrs. and SS energy: 21.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1011.663669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.663669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.247608 (E_RNA) where: Base-Base interactions energy: -693.037 where: short stacking energy: -261.905 Base-Backbone interact. energy: 0.395 local terms energy: -340.605789 where: bonds (distance) C4'-P energy: -81.342 bonds (distance) P-C4' energy: -78.275 flat angles C4'-P-C4' energy: -88.242 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 21.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1727.059920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.059920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.709142 (E_RNA) where: Base-Base interactions energy: -1205.204 where: short stacking energy: -521.581 Base-Backbone interact. energy: -0.057 local terms energy: -528.448426 where: bonds (distance) C4'-P energy: -97.128 bonds (distance) P-C4' energy: -109.063 flat angles C4'-P-C4' energy: -112.438 flat angles P-C4'-P energy: -64.120 tors. eta vs tors. theta energy: -145.699 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1733.841887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.841887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.064420 (E_RNA) where: Base-Base interactions energy: -1217.702 where: short stacking energy: -527.154 Base-Backbone interact. energy: -0.407 local terms energy: -521.954730 where: bonds (distance) C4'-P energy: -87.347 bonds (distance) P-C4' energy: -103.394 flat angles C4'-P-C4' energy: -111.263 flat angles P-C4'-P energy: -65.307 tors. eta vs tors. theta energy: -154.644 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1596.510325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.510325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.012835 (E_RNA) where: Base-Base interactions energy: -1105.433 where: short stacking energy: -459.305 Base-Backbone interact. energy: -2.299 local terms energy: -491.280749 where: bonds (distance) C4'-P energy: -92.319 bonds (distance) P-C4' energy: -93.404 flat angles C4'-P-C4' energy: -112.146 flat angles P-C4'-P energy: -68.700 tors. eta vs tors. theta energy: -124.711 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1496.199983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.199983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.929551 (E_RNA) where: Base-Base interactions energy: -1022.041 where: short stacking energy: -413.928 Base-Backbone interact. energy: -4.113 local terms energy: -475.776169 where: bonds (distance) C4'-P energy: -93.751 bonds (distance) P-C4' energy: -96.362 flat angles C4'-P-C4' energy: -103.343 flat angles P-C4'-P energy: -73.564 tors. eta vs tors. theta energy: -108.755 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1447.051965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.051965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.264082 (E_RNA) where: Base-Base interactions energy: -981.492 where: short stacking energy: -415.533 Base-Backbone interact. energy: -2.151 local terms energy: -475.621230 where: bonds (distance) C4'-P energy: -94.249 bonds (distance) P-C4' energy: -98.000 flat angles C4'-P-C4' energy: -101.178 flat angles P-C4'-P energy: -66.172 tors. eta vs tors. theta energy: -116.023 Dist. restrs. and SS energy: 12.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1397.790890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.790890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.873798 (E_RNA) where: Base-Base interactions energy: -940.719 where: short stacking energy: -382.386 Base-Backbone interact. energy: -2.125 local terms energy: -468.029761 where: bonds (distance) C4'-P energy: -88.463 bonds (distance) P-C4' energy: -98.619 flat angles C4'-P-C4' energy: -112.528 flat angles P-C4'-P energy: -60.665 tors. eta vs tors. theta energy: -107.755 Dist. restrs. and SS energy: 13.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1320.030118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.030118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.470445 (E_RNA) where: Base-Base interactions energy: -902.191 where: short stacking energy: -361.773 Base-Backbone interact. energy: 2.050 local terms energy: -432.329757 where: bonds (distance) C4'-P energy: -96.342 bonds (distance) P-C4' energy: -100.061 flat angles C4'-P-C4' energy: -78.258 flat angles P-C4'-P energy: -66.199 tors. eta vs tors. theta energy: -91.470 Dist. restrs. and SS energy: 12.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1270.102758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.102758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.065666 (E_RNA) where: Base-Base interactions energy: -908.344 where: short stacking energy: -368.501 Base-Backbone interact. energy: 9.800 local terms energy: -385.521824 where: bonds (distance) C4'-P energy: -84.480 bonds (distance) P-C4' energy: -81.601 flat angles C4'-P-C4' energy: -71.702 flat angles P-C4'-P energy: -66.800 tors. eta vs tors. theta energy: -80.938 Dist. restrs. and SS energy: 13.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1189.000138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.000138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.800337 (E_RNA) where: Base-Base interactions energy: -825.474 where: short stacking energy: -308.510 Base-Backbone interact. energy: -0.869 local terms energy: -387.457185 where: bonds (distance) C4'-P energy: -74.549 bonds (distance) P-C4' energy: -91.447 flat angles C4'-P-C4' energy: -88.799 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -81.415 Dist. restrs. and SS energy: 24.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1029.808607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.808607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.027553 (E_RNA) where: Base-Base interactions energy: -685.999 where: short stacking energy: -266.750 Base-Backbone interact. energy: -2.434 local terms energy: -356.593857 where: bonds (distance) C4'-P energy: -90.293 bonds (distance) P-C4' energy: -86.153 flat angles C4'-P-C4' energy: -71.084 flat angles P-C4'-P energy: -58.544 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 15.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1752.528043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.528043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.392650 (E_RNA) where: Base-Base interactions energy: -1216.248 where: short stacking energy: -502.238 Base-Backbone interact. energy: -2.546 local terms energy: -538.598657 where: bonds (distance) C4'-P energy: -104.339 bonds (distance) P-C4' energy: -97.852 flat angles C4'-P-C4' energy: -107.999 flat angles P-C4'-P energy: -81.192 tors. eta vs tors. theta energy: -147.217 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1678.810300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.810300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.544518 (E_RNA) where: Base-Base interactions energy: -1148.739 where: short stacking energy: -474.176 Base-Backbone interact. energy: -3.486 local terms energy: -535.319737 where: bonds (distance) C4'-P energy: -105.911 bonds (distance) P-C4' energy: -104.918 flat angles C4'-P-C4' energy: -119.340 flat angles P-C4'-P energy: -71.599 tors. eta vs tors. theta energy: -133.552 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1630.306145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.306145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.269444 (E_RNA) where: Base-Base interactions energy: -1115.420 where: short stacking energy: -453.629 Base-Backbone interact. energy: -4.334 local terms energy: -515.515471 where: bonds (distance) C4'-P energy: -102.731 bonds (distance) P-C4' energy: -97.172 flat angles C4'-P-C4' energy: -104.642 flat angles P-C4'-P energy: -79.982 tors. eta vs tors. theta energy: -130.988 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1539.417037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.417037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.318404 (E_RNA) where: Base-Base interactions energy: -1055.845 where: short stacking energy: -441.688 Base-Backbone interact. energy: 2.787 local terms energy: -489.260478 where: bonds (distance) C4'-P energy: -87.949 bonds (distance) P-C4' energy: -97.203 flat angles C4'-P-C4' energy: -111.272 flat angles P-C4'-P energy: -68.627 tors. eta vs tors. theta energy: -124.209 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1440.119169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.119169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.046741 (E_RNA) where: Base-Base interactions energy: -999.644 where: short stacking energy: -422.642 Base-Backbone interact. energy: -0.044 local terms energy: -450.358520 where: bonds (distance) C4'-P energy: -87.879 bonds (distance) P-C4' energy: -106.730 flat angles C4'-P-C4' energy: -95.859 flat angles P-C4'-P energy: -56.591 tors. eta vs tors. theta energy: -103.300 Dist. restrs. and SS energy: 9.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1353.364337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.364337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.703265 (E_RNA) where: Base-Base interactions energy: -922.411 where: short stacking energy: -381.619 Base-Backbone interact. energy: -2.354 local terms energy: -445.937572 where: bonds (distance) C4'-P energy: -97.946 bonds (distance) P-C4' energy: -102.184 flat angles C4'-P-C4' energy: -96.696 flat angles P-C4'-P energy: -53.597 tors. eta vs tors. theta energy: -95.515 Dist. restrs. and SS energy: 17.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1355.628485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.628485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.337686 (E_RNA) where: Base-Base interactions energy: -962.581 where: short stacking energy: -393.235 Base-Backbone interact. energy: 1.747 local terms energy: -407.503773 where: bonds (distance) C4'-P energy: -78.428 bonds (distance) P-C4' energy: -94.464 flat angles C4'-P-C4' energy: -96.532 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -90.648 Dist. restrs. and SS energy: 12.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1257.584984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.584984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.916294 (E_RNA) where: Base-Base interactions energy: -899.763 where: short stacking energy: -341.671 Base-Backbone interact. energy: 1.251 local terms energy: -368.403563 where: bonds (distance) C4'-P energy: -70.482 bonds (distance) P-C4' energy: -77.431 flat angles C4'-P-C4' energy: -76.569 flat angles P-C4'-P energy: -63.038 tors. eta vs tors. theta energy: -80.883 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1239.197838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.197838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.033251 (E_RNA) where: Base-Base interactions energy: -875.534 where: short stacking energy: -317.764 Base-Backbone interact. energy: -1.950 local terms energy: -379.549271 where: bonds (distance) C4'-P energy: -76.142 bonds (distance) P-C4' energy: -86.777 flat angles C4'-P-C4' energy: -86.749 flat angles P-C4'-P energy: -51.648 tors. eta vs tors. theta energy: -78.234 Dist. restrs. and SS energy: 17.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1077.022234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.022234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.630630 (E_RNA) where: Base-Base interactions energy: -751.967 where: short stacking energy: -300.586 Base-Backbone interact. energy: 6.914 local terms energy: -351.577103 where: bonds (distance) C4'-P energy: -77.659 bonds (distance) P-C4' energy: -86.444 flat angles C4'-P-C4' energy: -78.687 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 19.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1762.415385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.415385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.498414 (E_RNA) where: Base-Base interactions energy: -1229.521 where: short stacking energy: -523.309 Base-Backbone interact. energy: -0.522 local terms energy: -537.455476 where: bonds (distance) C4'-P energy: -115.995 bonds (distance) P-C4' energy: -86.679 flat angles C4'-P-C4' energy: -117.774 flat angles P-C4'-P energy: -67.619 tors. eta vs tors. theta energy: -149.388 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1688.317128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.317128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.483946 (E_RNA) where: Base-Base interactions energy: -1176.144 where: short stacking energy: -464.260 Base-Backbone interact. energy: -0.263 local terms energy: -519.076951 where: bonds (distance) C4'-P energy: -94.959 bonds (distance) P-C4' energy: -85.300 flat angles C4'-P-C4' energy: -114.788 flat angles P-C4'-P energy: -80.676 tors. eta vs tors. theta energy: -143.353 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1624.643175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.643175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.279618 (E_RNA) where: Base-Base interactions energy: -1155.739 where: short stacking energy: -455.047 Base-Backbone interact. energy: -2.941 local terms energy: -468.599778 where: bonds (distance) C4'-P energy: -100.155 bonds (distance) P-C4' energy: -100.421 flat angles C4'-P-C4' energy: -89.198 flat angles P-C4'-P energy: -62.584 tors. eta vs tors. theta energy: -116.242 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1541.902112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.902112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.463779 (E_RNA) where: Base-Base interactions energy: -1055.256 where: short stacking energy: -452.545 Base-Backbone interact. energy: 4.119 local terms energy: -495.327468 where: bonds (distance) C4'-P energy: -98.997 bonds (distance) P-C4' energy: -105.491 flat angles C4'-P-C4' energy: -109.066 flat angles P-C4'-P energy: -62.718 tors. eta vs tors. theta energy: -119.055 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1409.372922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.372922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.212821 (E_RNA) where: Base-Base interactions energy: -962.743 where: short stacking energy: -378.399 Base-Backbone interact. energy: -2.762 local terms energy: -460.708320 where: bonds (distance) C4'-P energy: -99.518 bonds (distance) P-C4' energy: -85.846 flat angles C4'-P-C4' energy: -103.021 flat angles P-C4'-P energy: -68.411 tors. eta vs tors. theta energy: -103.913 Dist. restrs. and SS energy: 16.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1377.646940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.646940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.818919 (E_RNA) where: Base-Base interactions energy: -965.183 where: short stacking energy: -367.093 Base-Backbone interact. energy: 2.092 local terms energy: -426.727563 where: bonds (distance) C4'-P energy: -100.408 bonds (distance) P-C4' energy: -103.717 flat angles C4'-P-C4' energy: -85.629 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: 12.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1302.981674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.981674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.969718 (E_RNA) where: Base-Base interactions energy: -915.059 where: short stacking energy: -371.339 Base-Backbone interact. energy: 1.039 local terms energy: -402.949270 where: bonds (distance) C4'-P energy: -76.660 bonds (distance) P-C4' energy: -84.854 flat angles C4'-P-C4' energy: -100.505 flat angles P-C4'-P energy: -51.925 tors. eta vs tors. theta energy: -89.005 Dist. restrs. and SS energy: 13.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1263.883144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.883144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.640247 (E_RNA) where: Base-Base interactions energy: -862.447 where: short stacking energy: -351.447 Base-Backbone interact. energy: -2.576 local terms energy: -403.617943 where: bonds (distance) C4'-P energy: -76.274 bonds (distance) P-C4' energy: -102.340 flat angles C4'-P-C4' energy: -86.255 flat angles P-C4'-P energy: -60.494 tors. eta vs tors. theta energy: -78.254 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1239.274693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.274693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.387966 (E_RNA) where: Base-Base interactions energy: -866.045 where: short stacking energy: -344.235 Base-Backbone interact. energy: -0.718 local terms energy: -395.624173 where: bonds (distance) C4'-P energy: -80.754 bonds (distance) P-C4' energy: -80.830 flat angles C4'-P-C4' energy: -96.162 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -92.105 Dist. restrs. and SS energy: 23.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1063.081647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.081647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.979059 (E_RNA) where: Base-Base interactions energy: -740.208 where: short stacking energy: -297.450 Base-Backbone interact. energy: 0.803 local terms energy: -348.573676 where: bonds (distance) C4'-P energy: -73.648 bonds (distance) P-C4' energy: -84.939 flat angles C4'-P-C4' energy: -91.820 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 24.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1748.438958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.438958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.224468 (E_RNA) where: Base-Base interactions energy: -1227.506 where: short stacking energy: -483.469 Base-Backbone interact. energy: -2.710 local terms energy: -526.007765 where: bonds (distance) C4'-P energy: -105.700 bonds (distance) P-C4' energy: -94.987 flat angles C4'-P-C4' energy: -114.710 flat angles P-C4'-P energy: -72.720 tors. eta vs tors. theta energy: -137.891 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1682.194786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.194786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.445031 (E_RNA) where: Base-Base interactions energy: -1167.753 where: short stacking energy: -502.297 Base-Backbone interact. energy: -0.367 local terms energy: -522.325038 where: bonds (distance) C4'-P energy: -97.403 bonds (distance) P-C4' energy: -110.113 flat angles C4'-P-C4' energy: -109.910 flat angles P-C4'-P energy: -64.180 tors. eta vs tors. theta energy: -140.719 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1655.513279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.513279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.806034 (E_RNA) where: Base-Base interactions energy: -1169.934 where: short stacking energy: -485.198 Base-Backbone interact. energy: -0.154 local terms energy: -486.717843 where: bonds (distance) C4'-P energy: -88.627 bonds (distance) P-C4' energy: -106.158 flat angles C4'-P-C4' energy: -109.138 flat angles P-C4'-P energy: -59.433 tors. eta vs tors. theta energy: -123.362 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1516.268123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.268123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.556448 (E_RNA) where: Base-Base interactions energy: -1043.198 where: short stacking energy: -430.956 Base-Backbone interact. energy: -0.127 local terms energy: -478.231988 where: bonds (distance) C4'-P energy: -106.255 bonds (distance) P-C4' energy: -91.044 flat angles C4'-P-C4' energy: -96.575 flat angles P-C4'-P energy: -63.977 tors. eta vs tors. theta energy: -120.381 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1405.908321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.908321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.578532 (E_RNA) where: Base-Base interactions energy: -998.792 where: short stacking energy: -381.502 Base-Backbone interact. energy: 3.997 local terms energy: -421.783668 where: bonds (distance) C4'-P energy: -95.025 bonds (distance) P-C4' energy: -87.592 flat angles C4'-P-C4' energy: -81.286 flat angles P-C4'-P energy: -58.508 tors. eta vs tors. theta energy: -99.373 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1426.760469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.760469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.118526 (E_RNA) where: Base-Base interactions energy: -1004.495 where: short stacking energy: -417.674 Base-Backbone interact. energy: 0.974 local terms energy: -436.596958 where: bonds (distance) C4'-P energy: -79.511 bonds (distance) P-C4' energy: -83.651 flat angles C4'-P-C4' energy: -107.325 flat angles P-C4'-P energy: -70.990 tors. eta vs tors. theta energy: -95.120 Dist. restrs. and SS energy: 13.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1282.470702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.470702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.272098 (E_RNA) where: Base-Base interactions energy: -890.415 where: short stacking energy: -350.833 Base-Backbone interact. energy: 0.967 local terms energy: -399.824535 where: bonds (distance) C4'-P energy: -74.662 bonds (distance) P-C4' energy: -97.770 flat angles C4'-P-C4' energy: -93.604 flat angles P-C4'-P energy: -59.598 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1313.915534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.915534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.671925 (E_RNA) where: Base-Base interactions energy: -896.293 where: short stacking energy: -368.282 Base-Backbone interact. energy: -2.135 local terms energy: -428.243761 where: bonds (distance) C4'-P energy: -83.986 bonds (distance) P-C4' energy: -106.047 flat angles C4'-P-C4' energy: -83.340 flat angles P-C4'-P energy: -54.813 tors. eta vs tors. theta energy: -100.058 Dist. restrs. and SS energy: 12.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1214.739392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.739392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.121453 (E_RNA) where: Base-Base interactions energy: -850.063 where: short stacking energy: -344.021 Base-Backbone interact. energy: 2.833 local terms energy: -391.891169 where: bonds (distance) C4'-P energy: -81.455 bonds (distance) P-C4' energy: -86.991 flat angles C4'-P-C4' energy: -86.334 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -83.482 Dist. restrs. and SS energy: 24.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1110.373066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.373066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.153952 (E_RNA) where: Base-Base interactions energy: -799.191 where: short stacking energy: -319.797 Base-Backbone interact. energy: 2.486 local terms energy: -331.448777 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -80.100 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -51.999 tors. eta vs tors. theta energy: -71.254 Dist. restrs. and SS energy: 17.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1766.257320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.257320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.348156 (E_RNA) where: Base-Base interactions energy: -1236.954 where: short stacking energy: -501.831 Base-Backbone interact. energy: -0.851 local terms energy: -530.542994 where: bonds (distance) C4'-P energy: -96.772 bonds (distance) P-C4' energy: -113.240 flat angles C4'-P-C4' energy: -109.154 flat angles P-C4'-P energy: -66.198 tors. eta vs tors. theta energy: -145.178 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1701.173264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.173264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.052185 (E_RNA) where: Base-Base interactions energy: -1149.699 where: short stacking energy: -489.592 Base-Backbone interact. energy: -3.313 local terms energy: -562.040626 where: bonds (distance) C4'-P energy: -119.213 bonds (distance) P-C4' energy: -108.944 flat angles C4'-P-C4' energy: -105.938 flat angles P-C4'-P energy: -79.058 tors. eta vs tors. theta energy: -148.887 Dist. restrs. and SS energy: 13.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1661.710362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.710362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.922373 (E_RNA) where: Base-Base interactions energy: -1147.747 where: short stacking energy: -475.844 Base-Backbone interact. energy: 0.988 local terms energy: -516.162888 where: bonds (distance) C4'-P energy: -95.901 bonds (distance) P-C4' energy: -100.529 flat angles C4'-P-C4' energy: -118.725 flat angles P-C4'-P energy: -74.111 tors. eta vs tors. theta energy: -126.897 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1501.765010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.765010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.756199 (E_RNA) where: Base-Base interactions energy: -1027.374 where: short stacking energy: -456.232 Base-Backbone interact. energy: 5.718 local terms energy: -484.101134 where: bonds (distance) C4'-P energy: -101.120 bonds (distance) P-C4' energy: -98.386 flat angles C4'-P-C4' energy: -101.251 flat angles P-C4'-P energy: -67.126 tors. eta vs tors. theta energy: -116.218 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1475.261195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.261195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.788701 (E_RNA) where: Base-Base interactions energy: -1046.846 where: short stacking energy: -424.732 Base-Backbone interact. energy: 1.504 local terms energy: -444.446041 where: bonds (distance) C4'-P energy: -99.197 bonds (distance) P-C4' energy: -93.636 flat angles C4'-P-C4' energy: -90.265 flat angles P-C4'-P energy: -65.396 tors. eta vs tors. theta energy: -95.952 Dist. restrs. and SS energy: 14.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1361.985473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.985473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.303779 (E_RNA) where: Base-Base interactions energy: -929.221 where: short stacking energy: -389.473 Base-Backbone interact. energy: -2.607 local terms energy: -435.476149 where: bonds (distance) C4'-P energy: -75.757 bonds (distance) P-C4' energy: -85.473 flat angles C4'-P-C4' energy: -109.398 flat angles P-C4'-P energy: -69.593 tors. eta vs tors. theta energy: -95.256 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1375.716364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.716364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.450391 (E_RNA) where: Base-Base interactions energy: -951.166 where: short stacking energy: -391.672 Base-Backbone interact. energy: -0.259 local terms energy: -438.025334 where: bonds (distance) C4'-P energy: -96.259 bonds (distance) P-C4' energy: -95.963 flat angles C4'-P-C4' energy: -97.917 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -95.539 Dist. restrs. and SS energy: 13.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1317.515343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.515343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.496663 (E_RNA) where: Base-Base interactions energy: -941.731 where: short stacking energy: -400.677 Base-Backbone interact. energy: 0.280 local terms energy: -388.045355 where: bonds (distance) C4'-P energy: -80.266 bonds (distance) P-C4' energy: -82.852 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -49.273 tors. eta vs tors. theta energy: -107.839 Dist. restrs. and SS energy: 11.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1216.590023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.590023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.412601 (E_RNA) where: Base-Base interactions energy: -863.397 where: short stacking energy: -367.952 Base-Backbone interact. energy: 5.195 local terms energy: -377.210914 where: bonds (distance) C4'-P energy: -67.813 bonds (distance) P-C4' energy: -77.581 flat angles C4'-P-C4' energy: -91.739 flat angles P-C4'-P energy: -51.758 tors. eta vs tors. theta energy: -88.320 Dist. restrs. and SS energy: 18.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1079.667186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.667186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.073732 (E_RNA) where: Base-Base interactions energy: -782.175 where: short stacking energy: -270.613 Base-Backbone interact. energy: 4.498 local terms energy: -319.396390 where: bonds (distance) C4'-P energy: -79.961 bonds (distance) P-C4' energy: -88.817 flat angles C4'-P-C4' energy: -64.086 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 17.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1778.499270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.499270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.882975 (E_RNA) where: Base-Base interactions energy: -1225.876 where: short stacking energy: -512.673 Base-Backbone interact. energy: -3.484 local terms energy: -552.523062 where: bonds (distance) C4'-P energy: -109.056 bonds (distance) P-C4' energy: -111.416 flat angles C4'-P-C4' energy: -123.115 flat angles P-C4'-P energy: -72.785 tors. eta vs tors. theta energy: -136.151 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1681.641119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.641119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.253515 (E_RNA) where: Base-Base interactions energy: -1140.992 where: short stacking energy: -489.871 Base-Backbone interact. energy: -2.831 local terms energy: -545.430548 where: bonds (distance) C4'-P energy: -100.925 bonds (distance) P-C4' energy: -108.569 flat angles C4'-P-C4' energy: -116.547 flat angles P-C4'-P energy: -72.635 tors. eta vs tors. theta energy: -146.756 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1679.205530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.205530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.944767 (E_RNA) where: Base-Base interactions energy: -1162.702 where: short stacking energy: -481.667 Base-Backbone interact. energy: -3.473 local terms energy: -513.769006 where: bonds (distance) C4'-P energy: -108.132 bonds (distance) P-C4' energy: -97.841 flat angles C4'-P-C4' energy: -113.802 flat angles P-C4'-P energy: -58.381 tors. eta vs tors. theta energy: -135.613 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1561.071762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.071762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.843826 (E_RNA) where: Base-Base interactions energy: -1082.657 where: short stacking energy: -454.215 Base-Backbone interact. energy: 0.152 local terms energy: -480.339018 where: bonds (distance) C4'-P energy: -89.777 bonds (distance) P-C4' energy: -93.739 flat angles C4'-P-C4' energy: -113.818 flat angles P-C4'-P energy: -65.222 tors. eta vs tors. theta energy: -117.783 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1473.774423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.774423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.730981 (E_RNA) where: Base-Base interactions energy: -1052.380 where: short stacking energy: -409.490 Base-Backbone interact. energy: -3.077 local terms energy: -433.274486 where: bonds (distance) C4'-P energy: -80.599 bonds (distance) P-C4' energy: -110.574 flat angles C4'-P-C4' energy: -94.717 flat angles P-C4'-P energy: -49.012 tors. eta vs tors. theta energy: -98.372 Dist. restrs. and SS energy: 14.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1429.997814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.997814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.130571 (E_RNA) where: Base-Base interactions energy: -983.781 where: short stacking energy: -406.465 Base-Backbone interact. energy: 1.667 local terms energy: -453.016707 where: bonds (distance) C4'-P energy: -84.118 bonds (distance) P-C4' energy: -98.073 flat angles C4'-P-C4' energy: -93.219 flat angles P-C4'-P energy: -71.025 tors. eta vs tors. theta energy: -106.581 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1357.701656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.701656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.150182 (E_RNA) where: Base-Base interactions energy: -964.032 where: short stacking energy: -376.189 Base-Backbone interact. energy: 3.517 local terms energy: -405.635753 where: bonds (distance) C4'-P energy: -85.815 bonds (distance) P-C4' energy: -86.244 flat angles C4'-P-C4' energy: -89.700 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -99.068 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1382.345135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.345135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.942719 (E_RNA) where: Base-Base interactions energy: -958.942 where: short stacking energy: -377.255 Base-Backbone interact. energy: -1.050 local terms energy: -443.950085 where: bonds (distance) C4'-P energy: -93.379 bonds (distance) P-C4' energy: -80.059 flat angles C4'-P-C4' energy: -95.176 flat angles P-C4'-P energy: -75.145 tors. eta vs tors. theta energy: -100.191 Dist. restrs. and SS energy: 21.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1157.296254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.296254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.859179 (E_RNA) where: Base-Base interactions energy: -803.435 where: short stacking energy: -322.497 Base-Backbone interact. energy: -1.903 local terms energy: -367.521676 where: bonds (distance) C4'-P energy: -74.310 bonds (distance) P-C4' energy: -85.415 flat angles C4'-P-C4' energy: -83.613 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -77.506 Dist. restrs. and SS energy: 15.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1160.398032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.398032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.664597 (E_RNA) where: Base-Base interactions energy: -817.113 where: short stacking energy: -337.224 Base-Backbone interact. energy: 0.591 local terms energy: -367.142717 where: bonds (distance) C4'-P energy: -74.741 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -98.308 flat angles P-C4'-P energy: -49.458 tors. eta vs tors. theta energy: -80.927 Dist. restrs. and SS energy: 23.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1740.898251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.898251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.736947 (E_RNA) where: Base-Base interactions energy: -1215.762 where: short stacking energy: -496.844 Base-Backbone interact. energy: -1.103 local terms energy: -526.871831 where: bonds (distance) C4'-P energy: -96.277 bonds (distance) P-C4' energy: -108.986 flat angles C4'-P-C4' energy: -113.966 flat angles P-C4'-P energy: -71.377 tors. eta vs tors. theta energy: -136.264 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1685.679704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.679704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.655575 (E_RNA) where: Base-Base interactions energy: -1166.752 where: short stacking energy: -491.294 Base-Backbone interact. energy: -3.228 local terms energy: -517.676247 where: bonds (distance) C4'-P energy: -100.139 bonds (distance) P-C4' energy: -106.806 flat angles C4'-P-C4' energy: -109.928 flat angles P-C4'-P energy: -66.111 tors. eta vs tors. theta energy: -134.693 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1644.032866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.032866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.360132 (E_RNA) where: Base-Base interactions energy: -1122.217 where: short stacking energy: -489.948 Base-Backbone interact. energy: 0.590 local terms energy: -531.733713 where: bonds (distance) C4'-P energy: -91.602 bonds (distance) P-C4' energy: -99.993 flat angles C4'-P-C4' energy: -110.928 flat angles P-C4'-P energy: -84.185 tors. eta vs tors. theta energy: -145.026 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1565.130389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.130389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.637537 (E_RNA) where: Base-Base interactions energy: -1088.123 where: short stacking energy: -442.938 Base-Backbone interact. energy: -2.405 local terms energy: -477.109765 where: bonds (distance) C4'-P energy: -105.750 bonds (distance) P-C4' energy: -95.347 flat angles C4'-P-C4' energy: -110.138 flat angles P-C4'-P energy: -61.735 tors. eta vs tors. theta energy: -104.140 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1440.530575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.530575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.843147 (E_RNA) where: Base-Base interactions energy: -1004.747 where: short stacking energy: -386.806 Base-Backbone interact. energy: -2.762 local terms energy: -444.334199 where: bonds (distance) C4'-P energy: -92.643 bonds (distance) P-C4' energy: -98.429 flat angles C4'-P-C4' energy: -104.806 flat angles P-C4'-P energy: -59.113 tors. eta vs tors. theta energy: -89.343 Dist. restrs. and SS energy: 11.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1375.948634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.948634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.181342 (E_RNA) where: Base-Base interactions energy: -940.855 where: short stacking energy: -396.029 Base-Backbone interact. energy: -0.203 local terms energy: -448.122662 where: bonds (distance) C4'-P energy: -79.498 bonds (distance) P-C4' energy: -101.876 flat angles C4'-P-C4' energy: -103.383 flat angles P-C4'-P energy: -61.200 tors. eta vs tors. theta energy: -102.165 Dist. restrs. and SS energy: 13.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1334.962951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.962951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.916577 (E_RNA) where: Base-Base interactions energy: -927.583 where: short stacking energy: -377.278 Base-Backbone interact. energy: 0.836 local terms energy: -412.169122 where: bonds (distance) C4'-P energy: -71.151 bonds (distance) P-C4' energy: -78.901 flat angles C4'-P-C4' energy: -108.166 flat angles P-C4'-P energy: -56.361 tors. eta vs tors. theta energy: -97.590 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1360.233991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.233991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.340030 (E_RNA) where: Base-Base interactions energy: -941.392 where: short stacking energy: -374.176 Base-Backbone interact. energy: -2.262 local terms energy: -434.685601 where: bonds (distance) C4'-P energy: -67.867 bonds (distance) P-C4' energy: -104.847 flat angles C4'-P-C4' energy: -97.244 flat angles P-C4'-P energy: -61.006 tors. eta vs tors. theta energy: -103.721 Dist. restrs. and SS energy: 18.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1174.614788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.614788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.356674 (E_RNA) where: Base-Base interactions energy: -822.259 where: short stacking energy: -338.598 Base-Backbone interact. energy: 5.491 local terms energy: -372.589126 where: bonds (distance) C4'-P energy: -76.015 bonds (distance) P-C4' energy: -79.892 flat angles C4'-P-C4' energy: -94.293 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -71.858 Dist. restrs. and SS energy: 14.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1116.133501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.133501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.149342 (E_RNA) where: Base-Base interactions energy: -795.095 where: short stacking energy: -317.815 Base-Backbone interact. energy: 0.516 local terms energy: -339.570161 where: bonds (distance) C4'-P energy: -67.863 bonds (distance) P-C4' energy: -72.699 flat angles C4'-P-C4' energy: -73.291 flat angles P-C4'-P energy: -49.725 tors. eta vs tors. theta energy: -75.992 Dist. restrs. and SS energy: 18.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1778.441359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.441359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.769440 (E_RNA) where: Base-Base interactions energy: -1219.059 where: short stacking energy: -516.737 Base-Backbone interact. energy: 0.925 local terms energy: -563.635690 where: bonds (distance) C4'-P energy: -96.934 bonds (distance) P-C4' energy: -120.287 flat angles C4'-P-C4' energy: -123.503 flat angles P-C4'-P energy: -72.608 tors. eta vs tors. theta energy: -150.303 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1716.680435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.680435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.021755 (E_RNA) where: Base-Base interactions energy: -1185.965 where: short stacking energy: -485.630 Base-Backbone interact. energy: -0.508 local terms energy: -531.548670 where: bonds (distance) C4'-P energy: -108.700 bonds (distance) P-C4' energy: -100.827 flat angles C4'-P-C4' energy: -115.471 flat angles P-C4'-P energy: -73.670 tors. eta vs tors. theta energy: -132.881 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1654.448753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.448753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.306746 (E_RNA) where: Base-Base interactions energy: -1150.125 where: short stacking energy: -492.629 Base-Backbone interact. energy: -2.502 local terms energy: -511.680133 where: bonds (distance) C4'-P energy: -92.137 bonds (distance) P-C4' energy: -102.966 flat angles C4'-P-C4' energy: -98.814 flat angles P-C4'-P energy: -86.561 tors. eta vs tors. theta energy: -131.202 Dist. restrs. and SS energy: 9.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1558.773205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.773205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.675297 (E_RNA) where: Base-Base interactions energy: -1068.919 where: short stacking energy: -456.511 Base-Backbone interact. energy: -0.196 local terms energy: -492.560608 where: bonds (distance) C4'-P energy: -93.175 bonds (distance) P-C4' energy: -105.483 flat angles C4'-P-C4' energy: -111.899 flat angles P-C4'-P energy: -66.566 tors. eta vs tors. theta energy: -115.438 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1441.248361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.248361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.527968 (E_RNA) where: Base-Base interactions energy: -1001.350 where: short stacking energy: -380.241 Base-Backbone interact. energy: -1.518 local terms energy: -446.660246 where: bonds (distance) C4'-P energy: -84.445 bonds (distance) P-C4' energy: -100.525 flat angles C4'-P-C4' energy: -111.281 flat angles P-C4'-P energy: -63.595 tors. eta vs tors. theta energy: -86.814 Dist. restrs. and SS energy: 8.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1391.589295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.589295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.775926 (E_RNA) where: Base-Base interactions energy: -956.839 where: short stacking energy: -383.635 Base-Backbone interact. energy: 3.912 local terms energy: -453.849460 where: bonds (distance) C4'-P energy: -89.823 bonds (distance) P-C4' energy: -98.772 flat angles C4'-P-C4' energy: -101.682 flat angles P-C4'-P energy: -73.091 tors. eta vs tors. theta energy: -90.483 Dist. restrs. and SS energy: 15.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1417.967918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.967918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.170377 (E_RNA) where: Base-Base interactions energy: -1013.638 where: short stacking energy: -393.781 Base-Backbone interact. energy: 8.404 local terms energy: -426.936133 where: bonds (distance) C4'-P energy: -87.848 bonds (distance) P-C4' energy: -90.532 flat angles C4'-P-C4' energy: -92.855 flat angles P-C4'-P energy: -55.259 tors. eta vs tors. theta energy: -100.442 Dist. restrs. and SS energy: 14.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1277.089730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.089730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.726476 (E_RNA) where: Base-Base interactions energy: -909.638 where: short stacking energy: -355.246 Base-Backbone interact. energy: -1.473 local terms energy: -370.616156 where: bonds (distance) C4'-P energy: -90.802 bonds (distance) P-C4' energy: -75.737 flat angles C4'-P-C4' energy: -87.790 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -83.335 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1202.239133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.239133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.546208 (E_RNA) where: Base-Base interactions energy: -818.789 where: short stacking energy: -325.739 Base-Backbone interact. energy: -1.615 local terms energy: -402.142544 where: bonds (distance) C4'-P energy: -81.189 bonds (distance) P-C4' energy: -93.680 flat angles C4'-P-C4' energy: -99.005 flat angles P-C4'-P energy: -59.638 tors. eta vs tors. theta energy: -68.630 Dist. restrs. and SS energy: 20.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1125.091824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.091824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.642453 (E_RNA) where: Base-Base interactions energy: -811.225 where: short stacking energy: -328.495 Base-Backbone interact. energy: -2.585 local terms energy: -335.832567 where: bonds (distance) C4'-P energy: -76.105 bonds (distance) P-C4' energy: -81.130 flat angles C4'-P-C4' energy: -71.686 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -77.044 Dist. restrs. and SS energy: 24.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1761.976223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.976223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.281968 (E_RNA) where: Base-Base interactions energy: -1230.898 where: short stacking energy: -530.285 Base-Backbone interact. energy: -4.691 local terms energy: -529.692784 where: bonds (distance) C4'-P energy: -101.450 bonds (distance) P-C4' energy: -100.661 flat angles C4'-P-C4' energy: -114.003 flat angles P-C4'-P energy: -68.262 tors. eta vs tors. theta energy: -145.316 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1714.828274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.828274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.519975 (E_RNA) where: Base-Base interactions energy: -1197.400 where: short stacking energy: -526.244 Base-Backbone interact. energy: -1.593 local terms energy: -517.527319 where: bonds (distance) C4'-P energy: -98.022 bonds (distance) P-C4' energy: -94.434 flat angles C4'-P-C4' energy: -115.788 flat angles P-C4'-P energy: -73.384 tors. eta vs tors. theta energy: -135.900 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1620.916941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.916941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.746568 (E_RNA) where: Base-Base interactions energy: -1118.678 where: short stacking energy: -475.549 Base-Backbone interact. energy: -2.653 local terms energy: -508.416371 where: bonds (distance) C4'-P energy: -87.884 bonds (distance) P-C4' energy: -107.782 flat angles C4'-P-C4' energy: -108.040 flat angles P-C4'-P energy: -74.811 tors. eta vs tors. theta energy: -129.900 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1529.526075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.526075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.023293 (E_RNA) where: Base-Base interactions energy: -1033.018 where: short stacking energy: -436.063 Base-Backbone interact. energy: -0.100 local terms energy: -498.905410 where: bonds (distance) C4'-P energy: -92.451 bonds (distance) P-C4' energy: -102.228 flat angles C4'-P-C4' energy: -107.782 flat angles P-C4'-P energy: -63.187 tors. eta vs tors. theta energy: -133.257 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1472.542116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.542116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.300711 (E_RNA) where: Base-Base interactions energy: -1048.710 where: short stacking energy: -422.181 Base-Backbone interact. energy: -1.292 local terms energy: -438.298207 where: bonds (distance) C4'-P energy: -80.952 bonds (distance) P-C4' energy: -94.971 flat angles C4'-P-C4' energy: -108.640 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -105.324 Dist. restrs. and SS energy: 15.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1461.666642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.666642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.260198 (E_RNA) where: Base-Base interactions energy: -1036.166 where: short stacking energy: -427.843 Base-Backbone interact. energy: -2.479 local terms energy: -440.615212 where: bonds (distance) C4'-P energy: -81.246 bonds (distance) P-C4' energy: -96.217 flat angles C4'-P-C4' energy: -100.887 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -112.253 Dist. restrs. and SS energy: 17.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1273.313511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.313511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.829541 (E_RNA) where: Base-Base interactions energy: -921.581 where: short stacking energy: -356.800 Base-Backbone interact. energy: -2.253 local terms energy: -367.995596 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -89.701 flat angles C4'-P-C4' energy: -86.805 flat angles P-C4'-P energy: -47.217 tors. eta vs tors. theta energy: -84.543 Dist. restrs. and SS energy: 18.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1287.771658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.771658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.299351 (E_RNA) where: Base-Base interactions energy: -895.388 where: short stacking energy: -349.262 Base-Backbone interact. energy: 4.402 local terms energy: -406.313965 where: bonds (distance) C4'-P energy: -88.680 bonds (distance) P-C4' energy: -87.367 flat angles C4'-P-C4' energy: -90.254 flat angles P-C4'-P energy: -56.244 tors. eta vs tors. theta energy: -83.769 Dist. restrs. and SS energy: 9.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1154.359868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.359868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.249173 (E_RNA) where: Base-Base interactions energy: -835.656 where: short stacking energy: -344.236 Base-Backbone interact. energy: 5.074 local terms energy: -346.667437 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -73.457 flat angles C4'-P-C4' energy: -88.013 flat angles P-C4'-P energy: -58.687 tors. eta vs tors. theta energy: -72.426 Dist. restrs. and SS energy: 22.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1132.850579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.850579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.711883 (E_RNA) where: Base-Base interactions energy: -779.768 where: short stacking energy: -295.472 Base-Backbone interact. energy: 8.382 local terms energy: -373.325653 where: bonds (distance) C4'-P energy: -67.607 bonds (distance) P-C4' energy: -81.937 flat angles C4'-P-C4' energy: -89.888 flat angles P-C4'-P energy: -60.534 tors. eta vs tors. theta energy: -73.359 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1729.405275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.405275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.081511 (E_RNA) where: Base-Base interactions energy: -1201.983 where: short stacking energy: -493.879 Base-Backbone interact. energy: -0.876 local terms energy: -530.221851 where: bonds (distance) C4'-P energy: -108.577 bonds (distance) P-C4' energy: -108.753 flat angles C4'-P-C4' energy: -115.173 flat angles P-C4'-P energy: -64.565 tors. eta vs tors. theta energy: -133.154 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1700.502014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.502014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.247272 (E_RNA) where: Base-Base interactions energy: -1177.365 where: short stacking energy: -499.188 Base-Backbone interact. energy: -1.733 local terms energy: -523.149879 where: bonds (distance) C4'-P energy: -98.878 bonds (distance) P-C4' energy: -106.533 flat angles C4'-P-C4' energy: -101.382 flat angles P-C4'-P energy: -78.370 tors. eta vs tors. theta energy: -137.986 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1639.643191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.643191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.544570 (E_RNA) where: Base-Base interactions energy: -1126.192 where: short stacking energy: -454.753 Base-Backbone interact. energy: -2.577 local terms energy: -518.775598 where: bonds (distance) C4'-P energy: -100.484 bonds (distance) P-C4' energy: -109.128 flat angles C4'-P-C4' energy: -111.898 flat angles P-C4'-P energy: -63.793 tors. eta vs tors. theta energy: -133.472 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1562.949331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.949331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.707541 (E_RNA) where: Base-Base interactions energy: -1060.886 where: short stacking energy: -448.770 Base-Backbone interact. energy: 0.451 local terms energy: -505.272607 where: bonds (distance) C4'-P energy: -107.229 bonds (distance) P-C4' energy: -91.749 flat angles C4'-P-C4' energy: -106.086 flat angles P-C4'-P energy: -67.826 tors. eta vs tors. theta energy: -132.383 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1491.073444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.073444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.692728 (E_RNA) where: Base-Base interactions energy: -1046.061 where: short stacking energy: -447.164 Base-Backbone interact. energy: 3.184 local terms energy: -467.816275 where: bonds (distance) C4'-P energy: -88.494 bonds (distance) P-C4' energy: -83.282 flat angles C4'-P-C4' energy: -104.843 flat angles P-C4'-P energy: -70.958 tors. eta vs tors. theta energy: -120.239 Dist. restrs. and SS energy: 19.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1436.622364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.622364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.392253 (E_RNA) where: Base-Base interactions energy: -1003.196 where: short stacking energy: -377.127 Base-Backbone interact. energy: -5.296 local terms energy: -436.899618 where: bonds (distance) C4'-P energy: -82.638 bonds (distance) P-C4' energy: -109.246 flat angles C4'-P-C4' energy: -94.202 flat angles P-C4'-P energy: -54.823 tors. eta vs tors. theta energy: -95.991 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1329.851359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.851359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.470964 (E_RNA) where: Base-Base interactions energy: -921.922 where: short stacking energy: -382.705 Base-Backbone interact. energy: -1.446 local terms energy: -410.102291 where: bonds (distance) C4'-P energy: -81.227 bonds (distance) P-C4' energy: -90.595 flat angles C4'-P-C4' energy: -90.995 flat angles P-C4'-P energy: -53.738 tors. eta vs tors. theta energy: -93.548 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1219.016722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.016722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.410662 (E_RNA) where: Base-Base interactions energy: -852.249 where: short stacking energy: -349.060 Base-Backbone interact. energy: 2.689 local terms energy: -390.850135 where: bonds (distance) C4'-P energy: -80.223 bonds (distance) P-C4' energy: -89.689 flat angles C4'-P-C4' energy: -91.412 flat angles P-C4'-P energy: -53.223 tors. eta vs tors. theta energy: -76.303 Dist. restrs. and SS energy: 21.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1195.654121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.654121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.015580 (E_RNA) where: Base-Base interactions energy: -816.570 where: short stacking energy: -308.219 Base-Backbone interact. energy: 0.198 local terms energy: -390.643166 where: bonds (distance) C4'-P energy: -97.826 bonds (distance) P-C4' energy: -91.496 flat angles C4'-P-C4' energy: -81.564 flat angles P-C4'-P energy: -50.823 tors. eta vs tors. theta energy: -68.935 Dist. restrs. and SS energy: 11.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1134.271422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.271422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.010062 (E_RNA) where: Base-Base interactions energy: -800.129 where: short stacking energy: -316.346 Base-Backbone interact. energy: -0.447 local terms energy: -351.433697 where: bonds (distance) C4'-P energy: -64.286 bonds (distance) P-C4' energy: -72.077 flat angles C4'-P-C4' energy: -83.819 flat angles P-C4'-P energy: -58.069 tors. eta vs tors. theta energy: -73.183 Dist. restrs. and SS energy: 17.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1746.046675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.046675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.295226 (E_RNA) where: Base-Base interactions energy: -1200.775 where: short stacking energy: -488.246 Base-Backbone interact. energy: -3.301 local terms energy: -547.218976 where: bonds (distance) C4'-P energy: -90.059 bonds (distance) P-C4' energy: -112.466 flat angles C4'-P-C4' energy: -120.270 flat angles P-C4'-P energy: -75.942 tors. eta vs tors. theta energy: -148.482 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1676.910644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.910644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.374396 (E_RNA) where: Base-Base interactions energy: -1170.726 where: short stacking energy: -491.500 Base-Backbone interact. energy: 2.764 local terms energy: -517.412208 where: bonds (distance) C4'-P energy: -111.567 bonds (distance) P-C4' energy: -104.794 flat angles C4'-P-C4' energy: -114.671 flat angles P-C4'-P energy: -58.348 tors. eta vs tors. theta energy: -128.033 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1630.842481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.842481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.798035 (E_RNA) where: Base-Base interactions energy: -1132.306 where: short stacking energy: -475.909 Base-Backbone interact. energy: -3.835 local terms energy: -496.657132 where: bonds (distance) C4'-P energy: -95.172 bonds (distance) P-C4' energy: -85.317 flat angles C4'-P-C4' energy: -116.170 flat angles P-C4'-P energy: -74.736 tors. eta vs tors. theta energy: -125.262 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1544.941828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.941828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.399809 (E_RNA) where: Base-Base interactions energy: -1062.319 where: short stacking energy: -437.871 Base-Backbone interact. energy: 1.668 local terms energy: -486.748621 where: bonds (distance) C4'-P energy: -100.224 bonds (distance) P-C4' energy: -101.786 flat angles C4'-P-C4' energy: -108.595 flat angles P-C4'-P energy: -67.663 tors. eta vs tors. theta energy: -108.481 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1510.800547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.800547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.775444 (E_RNA) where: Base-Base interactions energy: -1059.623 where: short stacking energy: -436.359 Base-Backbone interact. energy: 1.218 local terms energy: -473.370285 where: bonds (distance) C4'-P energy: -91.379 bonds (distance) P-C4' energy: -100.549 flat angles C4'-P-C4' energy: -103.410 flat angles P-C4'-P energy: -59.086 tors. eta vs tors. theta energy: -118.946 Dist. restrs. and SS energy: 20.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1427.838711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.838711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.183891 (E_RNA) where: Base-Base interactions energy: -1004.033 where: short stacking energy: -379.647 Base-Backbone interact. energy: -3.492 local terms energy: -432.658656 where: bonds (distance) C4'-P energy: -98.939 bonds (distance) P-C4' energy: -93.201 flat angles C4'-P-C4' energy: -87.654 flat angles P-C4'-P energy: -71.587 tors. eta vs tors. theta energy: -81.278 Dist. restrs. and SS energy: 12.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1313.103120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.103120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.428101 (E_RNA) where: Base-Base interactions energy: -905.948 where: short stacking energy: -353.720 Base-Backbone interact. energy: -0.889 local terms energy: -411.590908 where: bonds (distance) C4'-P energy: -92.467 bonds (distance) P-C4' energy: -84.301 flat angles C4'-P-C4' energy: -93.748 flat angles P-C4'-P energy: -62.828 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1270.581259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.581259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.724575 (E_RNA) where: Base-Base interactions energy: -900.644 where: short stacking energy: -358.900 Base-Backbone interact. energy: 2.916 local terms energy: -384.996396 where: bonds (distance) C4'-P energy: -94.273 bonds (distance) P-C4' energy: -69.214 flat angles C4'-P-C4' energy: -93.903 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -84.968 Dist. restrs. and SS energy: 12.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1149.584485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.584485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.053696 (E_RNA) where: Base-Base interactions energy: -791.851 where: short stacking energy: -303.332 Base-Backbone interact. energy: 0.839 local terms energy: -381.041538 where: bonds (distance) C4'-P energy: -87.443 bonds (distance) P-C4' energy: -71.005 flat angles C4'-P-C4' energy: -103.531 flat angles P-C4'-P energy: -59.508 tors. eta vs tors. theta energy: -59.555 Dist. restrs. and SS energy: 22.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1110.726768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.726768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.301937 (E_RNA) where: Base-Base interactions energy: -782.214 where: short stacking energy: -324.786 Base-Backbone interact. energy: 0.255 local terms energy: -355.342495 where: bonds (distance) C4'-P energy: -90.538 bonds (distance) P-C4' energy: -78.252 flat angles C4'-P-C4' energy: -80.399 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -70.789 Dist. restrs. and SS energy: 26.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1753.306473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.306473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.433575 (E_RNA) where: Base-Base interactions energy: -1209.392 where: short stacking energy: -488.482 Base-Backbone interact. energy: -1.945 local terms energy: -545.096797 where: bonds (distance) C4'-P energy: -103.531 bonds (distance) P-C4' energy: -114.870 flat angles C4'-P-C4' energy: -115.775 flat angles P-C4'-P energy: -66.300 tors. eta vs tors. theta energy: -144.620 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1639.095991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.095991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.043856 (E_RNA) where: Base-Base interactions energy: -1139.515 where: short stacking energy: -460.246 Base-Backbone interact. energy: -2.091 local terms energy: -506.438051 where: bonds (distance) C4'-P energy: -105.835 bonds (distance) P-C4' energy: -91.376 flat angles C4'-P-C4' energy: -117.025 flat angles P-C4'-P energy: -67.112 tors. eta vs tors. theta energy: -125.090 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1650.653828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.653828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.361336 (E_RNA) where: Base-Base interactions energy: -1128.504 where: short stacking energy: -465.394 Base-Backbone interact. energy: -3.172 local terms energy: -520.686113 where: bonds (distance) C4'-P energy: -96.306 bonds (distance) P-C4' energy: -109.974 flat angles C4'-P-C4' energy: -113.068 flat angles P-C4'-P energy: -70.348 tors. eta vs tors. theta energy: -130.990 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1534.323121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.323121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.183291 (E_RNA) where: Base-Base interactions energy: -1045.257 where: short stacking energy: -431.461 Base-Backbone interact. energy: -0.984 local terms energy: -489.942042 where: bonds (distance) C4'-P energy: -80.426 bonds (distance) P-C4' energy: -100.319 flat angles C4'-P-C4' energy: -107.885 flat angles P-C4'-P energy: -73.928 tors. eta vs tors. theta energy: -127.385 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1490.276680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.276680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.291046 (E_RNA) where: Base-Base interactions energy: -1034.513 where: short stacking energy: -427.790 Base-Backbone interact. energy: -1.927 local terms energy: -467.851565 where: bonds (distance) C4'-P energy: -88.142 bonds (distance) P-C4' energy: -90.186 flat angles C4'-P-C4' energy: -90.765 flat angles P-C4'-P energy: -80.540 tors. eta vs tors. theta energy: -118.219 Dist. restrs. and SS energy: 14.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1412.092405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.092405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.250508 (E_RNA) where: Base-Base interactions energy: -1017.713 where: short stacking energy: -376.970 Base-Backbone interact. energy: -0.965 local terms energy: -406.571630 where: bonds (distance) C4'-P energy: -78.931 bonds (distance) P-C4' energy: -81.268 flat angles C4'-P-C4' energy: -92.013 flat angles P-C4'-P energy: -62.402 tors. eta vs tors. theta energy: -91.957 Dist. restrs. and SS energy: 13.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1314.783667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.783667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.560415 (E_RNA) where: Base-Base interactions energy: -923.441 where: short stacking energy: -361.944 Base-Backbone interact. energy: -1.977 local terms energy: -398.142442 where: bonds (distance) C4'-P energy: -84.695 bonds (distance) P-C4' energy: -97.587 flat angles C4'-P-C4' energy: -69.653 flat angles P-C4'-P energy: -64.148 tors. eta vs tors. theta energy: -82.059 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1249.348335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.348335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.136163 (E_RNA) where: Base-Base interactions energy: -836.886 where: short stacking energy: -335.103 Base-Backbone interact. energy: 0.624 local terms energy: -420.874884 where: bonds (distance) C4'-P energy: -91.302 bonds (distance) P-C4' energy: -104.516 flat angles C4'-P-C4' energy: -88.372 flat angles P-C4'-P energy: -54.837 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1214.038127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.038127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.027115 (E_RNA) where: Base-Base interactions energy: -853.942 where: short stacking energy: -327.173 Base-Backbone interact. energy: 1.615 local terms energy: -373.700533 where: bonds (distance) C4'-P energy: -76.604 bonds (distance) P-C4' energy: -92.449 flat angles C4'-P-C4' energy: -81.218 flat angles P-C4'-P energy: -51.279 tors. eta vs tors. theta energy: -72.151 Dist. restrs. and SS energy: 11.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1143.683714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.683714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.059518 (E_RNA) where: Base-Base interactions energy: -784.015 where: short stacking energy: -294.494 Base-Backbone interact. energy: -4.139 local terms energy: -366.905192 where: bonds (distance) C4'-P energy: -79.158 bonds (distance) P-C4' energy: -81.497 flat angles C4'-P-C4' energy: -83.259 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: 11.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1774.727213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.727213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.634526 (E_RNA) where: Base-Base interactions energy: -1241.207 where: short stacking energy: -510.644 Base-Backbone interact. energy: -3.864 local terms energy: -533.563633 where: bonds (distance) C4'-P energy: -97.082 bonds (distance) P-C4' energy: -109.521 flat angles C4'-P-C4' energy: -106.107 flat angles P-C4'-P energy: -78.686 tors. eta vs tors. theta energy: -142.169 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1634.676906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.676906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.777239 (E_RNA) where: Base-Base interactions energy: -1106.475 where: short stacking energy: -458.196 Base-Backbone interact. energy: -2.319 local terms energy: -538.983129 where: bonds (distance) C4'-P energy: -109.416 bonds (distance) P-C4' energy: -110.031 flat angles C4'-P-C4' energy: -103.844 flat angles P-C4'-P energy: -78.772 tors. eta vs tors. theta energy: -136.920 Dist. restrs. and SS energy: 13.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1634.231064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.231064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.319719 (E_RNA) where: Base-Base interactions energy: -1121.999 where: short stacking energy: -468.073 Base-Backbone interact. energy: -0.979 local terms energy: -512.341715 where: bonds (distance) C4'-P energy: -107.785 bonds (distance) P-C4' energy: -100.830 flat angles C4'-P-C4' energy: -103.282 flat angles P-C4'-P energy: -69.630 tors. eta vs tors. theta energy: -130.815 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1531.951874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.951874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.529155 (E_RNA) where: Base-Base interactions energy: -1037.730 where: short stacking energy: -433.019 Base-Backbone interact. energy: -1.339 local terms energy: -495.460344 where: bonds (distance) C4'-P energy: -108.515 bonds (distance) P-C4' energy: -86.533 flat angles C4'-P-C4' energy: -111.212 flat angles P-C4'-P energy: -63.816 tors. eta vs tors. theta energy: -125.384 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1498.202444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.202444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.005715 (E_RNA) where: Base-Base interactions energy: -1039.080 where: short stacking energy: -432.346 Base-Backbone interact. energy: -2.143 local terms energy: -472.782231 where: bonds (distance) C4'-P energy: -90.004 bonds (distance) P-C4' energy: -86.176 flat angles C4'-P-C4' energy: -108.337 flat angles P-C4'-P energy: -63.531 tors. eta vs tors. theta energy: -124.734 Dist. restrs. and SS energy: 15.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1396.921930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.921930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.876644 (E_RNA) where: Base-Base interactions energy: -990.453 where: short stacking energy: -369.084 Base-Backbone interact. energy: 3.687 local terms energy: -418.110219 where: bonds (distance) C4'-P energy: -86.485 bonds (distance) P-C4' energy: -91.020 flat angles C4'-P-C4' energy: -102.231 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -85.787 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1289.012273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.012273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.963914 (E_RNA) where: Base-Base interactions energy: -895.009 where: short stacking energy: -367.790 Base-Backbone interact. energy: 1.397 local terms energy: -409.351984 where: bonds (distance) C4'-P energy: -82.178 bonds (distance) P-C4' energy: -92.199 flat angles C4'-P-C4' energy: -91.168 flat angles P-C4'-P energy: -53.495 tors. eta vs tors. theta energy: -90.312 Dist. restrs. and SS energy: 13.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1281.661056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.661056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.505142 (E_RNA) where: Base-Base interactions energy: -884.947 where: short stacking energy: -349.029 Base-Backbone interact. energy: 7.766 local terms energy: -410.324124 where: bonds (distance) C4'-P energy: -79.488 bonds (distance) P-C4' energy: -87.213 flat angles C4'-P-C4' energy: -98.054 flat angles P-C4'-P energy: -51.667 tors. eta vs tors. theta energy: -93.904 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1208.505160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.505160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.567071 (E_RNA) where: Base-Base interactions energy: -832.879 where: short stacking energy: -334.892 Base-Backbone interact. energy: 3.897 local terms energy: -390.584788 where: bonds (distance) C4'-P energy: -79.200 bonds (distance) P-C4' energy: -89.774 flat angles C4'-P-C4' energy: -90.849 flat angles P-C4'-P energy: -51.819 tors. eta vs tors. theta energy: -78.943 Dist. restrs. and SS energy: 11.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1104.413694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.413694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.425016 (E_RNA) where: Base-Base interactions energy: -759.306 where: short stacking energy: -304.495 Base-Backbone interact. energy: 3.490 local terms energy: -373.608780 where: bonds (distance) C4'-P energy: -74.569 bonds (distance) P-C4' energy: -84.228 flat angles C4'-P-C4' energy: -104.297 flat angles P-C4'-P energy: -56.757 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: 25.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1744.995154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.995154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.474285 (E_RNA) where: Base-Base interactions energy: -1216.486 where: short stacking energy: -492.423 Base-Backbone interact. energy: 2.934 local terms energy: -536.922559 where: bonds (distance) C4'-P energy: -87.752 bonds (distance) P-C4' energy: -112.045 flat angles C4'-P-C4' energy: -113.468 flat angles P-C4'-P energy: -76.023 tors. eta vs tors. theta energy: -147.634 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1665.297952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.297952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.924990 (E_RNA) where: Base-Base interactions energy: -1137.859 where: short stacking energy: -478.167 Base-Backbone interact. energy: 0.073 local terms energy: -533.139228 where: bonds (distance) C4'-P energy: -95.851 bonds (distance) P-C4' energy: -95.977 flat angles C4'-P-C4' energy: -116.904 flat angles P-C4'-P energy: -74.511 tors. eta vs tors. theta energy: -149.896 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1649.785930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.785930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.513951 (E_RNA) where: Base-Base interactions energy: -1128.212 where: short stacking energy: -488.193 Base-Backbone interact. energy: 0.405 local terms energy: -523.706921 where: bonds (distance) C4'-P energy: -88.119 bonds (distance) P-C4' energy: -101.057 flat angles C4'-P-C4' energy: -112.266 flat angles P-C4'-P energy: -77.914 tors. eta vs tors. theta energy: -144.351 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1545.952836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.952836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.708974 (E_RNA) where: Base-Base interactions energy: -1064.926 where: short stacking energy: -431.031 Base-Backbone interact. energy: -3.078 local terms energy: -480.704486 where: bonds (distance) C4'-P energy: -93.070 bonds (distance) P-C4' energy: -101.571 flat angles C4'-P-C4' energy: -105.919 flat angles P-C4'-P energy: -56.716 tors. eta vs tors. theta energy: -123.428 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1496.943255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.943255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.622575 (E_RNA) where: Base-Base interactions energy: -1005.416 where: short stacking energy: -421.346 Base-Backbone interact. energy: -1.000 local terms energy: -511.206397 where: bonds (distance) C4'-P energy: -109.891 bonds (distance) P-C4' energy: -96.354 flat angles C4'-P-C4' energy: -114.918 flat angles P-C4'-P energy: -73.973 tors. eta vs tors. theta energy: -116.069 Dist. restrs. and SS energy: 20.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1425.016435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.016435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.701361 (E_RNA) where: Base-Base interactions energy: -1012.998 where: short stacking energy: -409.051 Base-Backbone interact. energy: 4.588 local terms energy: -429.291356 where: bonds (distance) C4'-P energy: -81.946 bonds (distance) P-C4' energy: -96.782 flat angles C4'-P-C4' energy: -107.155 flat angles P-C4'-P energy: -48.587 tors. eta vs tors. theta energy: -94.822 Dist. restrs. and SS energy: 12.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1357.507559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.507559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.711237 (E_RNA) where: Base-Base interactions energy: -947.411 where: short stacking energy: -390.996 Base-Backbone interact. energy: 0.595 local terms energy: -416.895264 where: bonds (distance) C4'-P energy: -88.287 bonds (distance) P-C4' energy: -82.619 flat angles C4'-P-C4' energy: -98.163 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -95.653 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1218.786302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.786302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.663596 (E_RNA) where: Base-Base interactions energy: -835.781 where: short stacking energy: -343.670 Base-Backbone interact. energy: -4.160 local terms energy: -397.722979 where: bonds (distance) C4'-P energy: -86.363 bonds (distance) P-C4' energy: -83.956 flat angles C4'-P-C4' energy: -81.850 flat angles P-C4'-P energy: -62.269 tors. eta vs tors. theta energy: -83.285 Dist. restrs. and SS energy: 18.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1215.436120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.436120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.116671 (E_RNA) where: Base-Base interactions energy: -850.772 where: short stacking energy: -355.888 Base-Backbone interact. energy: 1.103 local terms energy: -381.446898 where: bonds (distance) C4'-P energy: -68.108 bonds (distance) P-C4' energy: -79.064 flat angles C4'-P-C4' energy: -98.578 flat angles P-C4'-P energy: -52.970 tors. eta vs tors. theta energy: -82.727 Dist. restrs. and SS energy: 15.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1095.431902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.431902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.699354 (E_RNA) where: Base-Base interactions energy: -772.328 where: short stacking energy: -291.966 Base-Backbone interact. energy: -4.390 local terms energy: -330.981172 where: bonds (distance) C4'-P energy: -73.972 bonds (distance) P-C4' energy: -89.611 flat angles C4'-P-C4' energy: -64.886 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -57.585 Dist. restrs. and SS energy: 12.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1735.018349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.018349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.445123 (E_RNA) where: Base-Base interactions energy: -1218.590 where: short stacking energy: -491.728 Base-Backbone interact. energy: -2.984 local terms energy: -517.871757 where: bonds (distance) C4'-P energy: -97.871 bonds (distance) P-C4' energy: -96.182 flat angles C4'-P-C4' energy: -120.847 flat angles P-C4'-P energy: -63.613 tors. eta vs tors. theta energy: -139.358 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1675.258334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.258334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.784118 (E_RNA) where: Base-Base interactions energy: -1155.318 where: short stacking energy: -477.326 Base-Backbone interact. energy: -3.924 local terms energy: -525.542202 where: bonds (distance) C4'-P energy: -99.446 bonds (distance) P-C4' energy: -97.148 flat angles C4'-P-C4' energy: -118.833 flat angles P-C4'-P energy: -71.399 tors. eta vs tors. theta energy: -138.716 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1647.950925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.950925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.649684 (E_RNA) where: Base-Base interactions energy: -1135.683 where: short stacking energy: -466.666 Base-Backbone interact. energy: -0.430 local terms energy: -512.537024 where: bonds (distance) C4'-P energy: -107.699 bonds (distance) P-C4' energy: -95.214 flat angles C4'-P-C4' energy: -104.844 flat angles P-C4'-P energy: -76.448 tors. eta vs tors. theta energy: -128.333 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1565.378992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.378992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.594169 (E_RNA) where: Base-Base interactions energy: -1112.026 where: short stacking energy: -455.042 Base-Backbone interact. energy: 0.657 local terms energy: -466.224540 where: bonds (distance) C4'-P energy: -91.822 bonds (distance) P-C4' energy: -102.274 flat angles C4'-P-C4' energy: -104.481 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -123.563 Dist. restrs. and SS energy: 12.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1505.136358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.136358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.436063 (E_RNA) where: Base-Base interactions energy: -1018.075 where: short stacking energy: -441.209 Base-Backbone interact. energy: -2.100 local terms energy: -489.260983 where: bonds (distance) C4'-P energy: -91.402 bonds (distance) P-C4' energy: -91.370 flat angles C4'-P-C4' energy: -102.641 flat angles P-C4'-P energy: -73.528 tors. eta vs tors. theta energy: -130.320 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1374.208596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.208596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.459434 (E_RNA) where: Base-Base interactions energy: -971.486 where: short stacking energy: -379.480 Base-Backbone interact. energy: -3.600 local terms energy: -413.372936 where: bonds (distance) C4'-P energy: -90.292 bonds (distance) P-C4' energy: -85.789 flat angles C4'-P-C4' energy: -100.622 flat angles P-C4'-P energy: -56.320 tors. eta vs tors. theta energy: -80.349 Dist. restrs. and SS energy: 14.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1374.132514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.132514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.942437 (E_RNA) where: Base-Base interactions energy: -974.675 where: short stacking energy: -369.822 Base-Backbone interact. energy: 4.378 local terms energy: -404.644982 where: bonds (distance) C4'-P energy: -80.277 bonds (distance) P-C4' energy: -86.166 flat angles C4'-P-C4' energy: -82.072 flat angles P-C4'-P energy: -60.354 tors. eta vs tors. theta energy: -95.777 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1215.587965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.587965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.787517 (E_RNA) where: Base-Base interactions energy: -859.781 where: short stacking energy: -350.363 Base-Backbone interact. energy: 2.950 local terms energy: -371.956527 where: bonds (distance) C4'-P energy: -82.930 bonds (distance) P-C4' energy: -71.994 flat angles C4'-P-C4' energy: -94.126 flat angles P-C4'-P energy: -55.994 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: 13.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1181.403922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.403922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.331599 (E_RNA) where: Base-Base interactions energy: -839.467 where: short stacking energy: -328.599 Base-Backbone interact. energy: -1.197 local terms energy: -357.667366 where: bonds (distance) C4'-P energy: -70.226 bonds (distance) P-C4' energy: -76.532 flat angles C4'-P-C4' energy: -95.135 flat angles P-C4'-P energy: -51.651 tors. eta vs tors. theta energy: -64.123 Dist. restrs. and SS energy: 16.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1061.261114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.261114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.622826 (E_RNA) where: Base-Base interactions energy: -733.944 where: short stacking energy: -302.745 Base-Backbone interact. energy: 0.323 local terms energy: -354.002519 where: bonds (distance) C4'-P energy: -76.947 bonds (distance) P-C4' energy: -81.142 flat angles C4'-P-C4' energy: -82.595 flat angles P-C4'-P energy: -52.262 tors. eta vs tors. theta energy: -61.057 Dist. restrs. and SS energy: 26.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1729.870355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.870355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.282628 (E_RNA) where: Base-Base interactions energy: -1195.662 where: short stacking energy: -496.835 Base-Backbone interact. energy: -3.417 local terms energy: -535.203341 where: bonds (distance) C4'-P energy: -111.359 bonds (distance) P-C4' energy: -94.798 flat angles C4'-P-C4' energy: -108.330 flat angles P-C4'-P energy: -80.290 tors. eta vs tors. theta energy: -140.426 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1684.320366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.320366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.173397 (E_RNA) where: Base-Base interactions energy: -1188.908 where: short stacking energy: -495.073 Base-Backbone interact. energy: 1.830 local terms energy: -504.095817 where: bonds (distance) C4'-P energy: -94.440 bonds (distance) P-C4' energy: -80.902 flat angles C4'-P-C4' energy: -117.807 flat angles P-C4'-P energy: -65.576 tors. eta vs tors. theta energy: -145.370 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1655.160497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.160497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.314706 (E_RNA) where: Base-Base interactions energy: -1132.720 where: short stacking energy: -466.237 Base-Backbone interact. energy: -3.312 local terms energy: -520.282570 where: bonds (distance) C4'-P energy: -104.865 bonds (distance) P-C4' energy: -82.544 flat angles C4'-P-C4' energy: -127.961 flat angles P-C4'-P energy: -76.548 tors. eta vs tors. theta energy: -128.364 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1548.562314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.562314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.650471 (E_RNA) where: Base-Base interactions energy: -1075.434 where: short stacking energy: -437.354 Base-Backbone interact. energy: 3.202 local terms energy: -490.418792 where: bonds (distance) C4'-P energy: -92.895 bonds (distance) P-C4' energy: -98.686 flat angles C4'-P-C4' energy: -114.399 flat angles P-C4'-P energy: -68.743 tors. eta vs tors. theta energy: -115.695 Dist. restrs. and SS energy: 14.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1502.899379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.899379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.627048 (E_RNA) where: Base-Base interactions energy: -1034.484 where: short stacking energy: -410.661 Base-Backbone interact. energy: 1.049 local terms energy: -471.191878 where: bonds (distance) C4'-P energy: -88.734 bonds (distance) P-C4' energy: -98.860 flat angles C4'-P-C4' energy: -103.413 flat angles P-C4'-P energy: -62.295 tors. eta vs tors. theta energy: -117.890 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1423.433377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.433377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.955818 (E_RNA) where: Base-Base interactions energy: -1009.103 where: short stacking energy: -402.455 Base-Backbone interact. energy: 3.468 local terms energy: -427.320259 where: bonds (distance) C4'-P energy: -93.511 bonds (distance) P-C4' energy: -83.695 flat angles C4'-P-C4' energy: -95.484 flat angles P-C4'-P energy: -66.492 tors. eta vs tors. theta energy: -88.138 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1364.574405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.574405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.271925 (E_RNA) where: Base-Base interactions energy: -969.198 where: short stacking energy: -370.282 Base-Backbone interact. energy: -2.576 local terms energy: -394.498758 where: bonds (distance) C4'-P energy: -87.482 bonds (distance) P-C4' energy: -79.651 flat angles C4'-P-C4' energy: -93.853 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -93.491 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1203.472059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.472059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.191250 (E_RNA) where: Base-Base interactions energy: -819.696 where: short stacking energy: -332.533 Base-Backbone interact. energy: -1.365 local terms energy: -401.130116 where: bonds (distance) C4'-P energy: -86.406 bonds (distance) P-C4' energy: -92.227 flat angles C4'-P-C4' energy: -87.670 flat angles P-C4'-P energy: -56.377 tors. eta vs tors. theta energy: -78.450 Dist. restrs. and SS energy: 18.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1169.093079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.093079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.028602 (E_RNA) where: Base-Base interactions energy: -818.590 where: short stacking energy: -336.381 Base-Backbone interact. energy: 1.365 local terms energy: -367.803385 where: bonds (distance) C4'-P energy: -67.319 bonds (distance) P-C4' energy: -87.880 flat angles C4'-P-C4' energy: -90.004 flat angles P-C4'-P energy: -55.846 tors. eta vs tors. theta energy: -66.754 Dist. restrs. and SS energy: 15.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1061.808176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.808176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.894189 (E_RNA) where: Base-Base interactions energy: -727.929 where: short stacking energy: -271.555 Base-Backbone interact. energy: 4.921 local terms energy: -361.886704 where: bonds (distance) C4'-P energy: -85.853 bonds (distance) P-C4' energy: -75.403 flat angles C4'-P-C4' energy: -90.306 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -60.268 Dist. restrs. and SS energy: 23.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1732.036298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.036298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.922911 (E_RNA) where: Base-Base interactions energy: -1204.151 where: short stacking energy: -521.531 Base-Backbone interact. energy: -1.303 local terms energy: -530.468455 where: bonds (distance) C4'-P energy: -96.927 bonds (distance) P-C4' energy: -96.579 flat angles C4'-P-C4' energy: -121.328 flat angles P-C4'-P energy: -72.476 tors. eta vs tors. theta energy: -143.158 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1677.793666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.793666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.300518 (E_RNA) where: Base-Base interactions energy: -1165.290 where: short stacking energy: -500.734 Base-Backbone interact. energy: -1.275 local terms energy: -519.735277 where: bonds (distance) C4'-P energy: -97.983 bonds (distance) P-C4' energy: -98.700 flat angles C4'-P-C4' energy: -112.612 flat angles P-C4'-P energy: -62.588 tors. eta vs tors. theta energy: -147.853 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1620.533632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.533632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.224137 (E_RNA) where: Base-Base interactions energy: -1133.286 where: short stacking energy: -458.257 Base-Backbone interact. energy: -2.144 local terms energy: -485.794521 where: bonds (distance) C4'-P energy: -90.860 bonds (distance) P-C4' energy: -91.115 flat angles C4'-P-C4' energy: -110.524 flat angles P-C4'-P energy: -68.915 tors. eta vs tors. theta energy: -124.380 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1553.677623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.677623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.178462 (E_RNA) where: Base-Base interactions energy: -1068.172 where: short stacking energy: -430.115 Base-Backbone interact. energy: -0.701 local terms energy: -498.305447 where: bonds (distance) C4'-P energy: -90.979 bonds (distance) P-C4' energy: -103.188 flat angles C4'-P-C4' energy: -113.421 flat angles P-C4'-P energy: -70.832 tors. eta vs tors. theta energy: -119.885 Dist. restrs. and SS energy: 13.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1519.149924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.149924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.252320 (E_RNA) where: Base-Base interactions energy: -1039.570 where: short stacking energy: -447.837 Base-Backbone interact. energy: -3.157 local terms energy: -477.525747 where: bonds (distance) C4'-P energy: -98.733 bonds (distance) P-C4' energy: -90.418 flat angles C4'-P-C4' energy: -102.636 flat angles P-C4'-P energy: -62.239 tors. eta vs tors. theta energy: -123.499 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1426.747317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.747317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.375110 (E_RNA) where: Base-Base interactions energy: -1012.447 where: short stacking energy: -406.999 Base-Backbone interact. energy: -4.023 local terms energy: -417.905635 where: bonds (distance) C4'-P energy: -81.218 bonds (distance) P-C4' energy: -94.095 flat angles C4'-P-C4' energy: -91.535 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -97.186 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1370.398477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.398477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.858545 (E_RNA) where: Base-Base interactions energy: -926.054 where: short stacking energy: -387.825 Base-Backbone interact. energy: 0.873 local terms energy: -448.677492 where: bonds (distance) C4'-P energy: -84.848 bonds (distance) P-C4' energy: -100.893 flat angles C4'-P-C4' energy: -99.376 flat angles P-C4'-P energy: -52.166 tors. eta vs tors. theta energy: -111.394 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1217.932183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.932183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.643150 (E_RNA) where: Base-Base interactions energy: -877.535 where: short stacking energy: -353.709 Base-Backbone interact. energy: -0.870 local terms energy: -352.237995 where: bonds (distance) C4'-P energy: -70.381 bonds (distance) P-C4' energy: -78.612 flat angles C4'-P-C4' energy: -81.916 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -78.097 Dist. restrs. and SS energy: 12.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1190.770185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.770185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.819189 (E_RNA) where: Base-Base interactions energy: -837.635 where: short stacking energy: -336.289 Base-Backbone interact. energy: 1.028 local terms energy: -363.212005 where: bonds (distance) C4'-P energy: -78.297 bonds (distance) P-C4' energy: -71.873 flat angles C4'-P-C4' energy: -87.788 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1103.412891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.412891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.682004 (E_RNA) where: Base-Base interactions energy: -766.895 where: short stacking energy: -294.173 Base-Backbone interact. energy: 3.896 local terms energy: -359.682855 where: bonds (distance) C4'-P energy: -74.242 bonds (distance) P-C4' energy: -85.782 flat angles C4'-P-C4' energy: -88.189 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -73.225 Dist. restrs. and SS energy: 19.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1752.774251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.774251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.629714 (E_RNA) where: Base-Base interactions energy: -1206.897 where: short stacking energy: -491.717 Base-Backbone interact. energy: -2.250 local terms energy: -548.482539 where: bonds (distance) C4'-P energy: -107.354 bonds (distance) P-C4' energy: -108.602 flat angles C4'-P-C4' energy: -110.783 flat angles P-C4'-P energy: -79.921 tors. eta vs tors. theta energy: -141.822 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1720.066002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.066002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.621670 (E_RNA) where: Base-Base interactions energy: -1174.711 where: short stacking energy: -489.537 Base-Backbone interact. energy: -0.958 local terms energy: -551.952918 where: bonds (distance) C4'-P energy: -101.692 bonds (distance) P-C4' energy: -122.097 flat angles C4'-P-C4' energy: -114.288 flat angles P-C4'-P energy: -70.237 tors. eta vs tors. theta energy: -143.639 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1638.263849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.263849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.052799 (E_RNA) where: Base-Base interactions energy: -1129.644 where: short stacking energy: -462.826 Base-Backbone interact. energy: -0.991 local terms energy: -508.417389 where: bonds (distance) C4'-P energy: -89.953 bonds (distance) P-C4' energy: -98.914 flat angles C4'-P-C4' energy: -110.572 flat angles P-C4'-P energy: -77.021 tors. eta vs tors. theta energy: -131.958 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1549.591027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.591027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.567110 (E_RNA) where: Base-Base interactions energy: -1075.139 where: short stacking energy: -445.006 Base-Backbone interact. energy: -0.142 local terms energy: -488.286037 where: bonds (distance) C4'-P energy: -102.771 bonds (distance) P-C4' energy: -110.748 flat angles C4'-P-C4' energy: -93.162 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -125.678 Dist. restrs. and SS energy: 13.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1494.829115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.829115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.601576 (E_RNA) where: Base-Base interactions energy: -1003.778 where: short stacking energy: -419.209 Base-Backbone interact. energy: -4.111 local terms energy: -489.712362 where: bonds (distance) C4'-P energy: -94.522 bonds (distance) P-C4' energy: -105.111 flat angles C4'-P-C4' energy: -102.258 flat angles P-C4'-P energy: -60.960 tors. eta vs tors. theta energy: -126.861 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1466.492286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.492286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.492776 (E_RNA) where: Base-Base interactions energy: -1055.441 where: short stacking energy: -406.829 Base-Backbone interact. energy: 1.966 local terms energy: -425.018309 where: bonds (distance) C4'-P energy: -70.603 bonds (distance) P-C4' energy: -104.153 flat angles C4'-P-C4' energy: -102.820 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -100.994 Dist. restrs. and SS energy: 12.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1374.281970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.281970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.829315 (E_RNA) where: Base-Base interactions energy: -963.863 where: short stacking energy: -378.079 Base-Backbone interact. energy: 4.424 local terms energy: -421.391154 where: bonds (distance) C4'-P energy: -87.975 bonds (distance) P-C4' energy: -75.493 flat angles C4'-P-C4' energy: -96.547 flat angles P-C4'-P energy: -58.168 tors. eta vs tors. theta energy: -103.209 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1225.848581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.848581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.292794 (E_RNA) where: Base-Base interactions energy: -823.804 where: short stacking energy: -354.732 Base-Backbone interact. energy: -0.447 local terms energy: -418.042252 where: bonds (distance) C4'-P energy: -92.513 bonds (distance) P-C4' energy: -90.324 flat angles C4'-P-C4' energy: -79.942 flat angles P-C4'-P energy: -54.838 tors. eta vs tors. theta energy: -100.425 Dist. restrs. and SS energy: 16.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1207.732368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.732368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.420860 (E_RNA) where: Base-Base interactions energy: -860.586 where: short stacking energy: -329.432 Base-Backbone interact. energy: -2.187 local terms energy: -348.647521 where: bonds (distance) C4'-P energy: -73.169 bonds (distance) P-C4' energy: -87.219 flat angles C4'-P-C4' energy: -75.739 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1107.224038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.224038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.954530 (E_RNA) where: Base-Base interactions energy: -765.398 where: short stacking energy: -316.966 Base-Backbone interact. energy: -0.104 local terms energy: -363.453112 where: bonds (distance) C4'-P energy: -78.895 bonds (distance) P-C4' energy: -91.956 flat angles C4'-P-C4' energy: -70.715 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -72.523 Dist. restrs. and SS energy: 21.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1775.664289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.664289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.121328 (E_RNA) where: Base-Base interactions energy: -1236.796 where: short stacking energy: -511.575 Base-Backbone interact. energy: 1.376 local terms energy: -542.701630 where: bonds (distance) C4'-P energy: -94.699 bonds (distance) P-C4' energy: -94.636 flat angles C4'-P-C4' energy: -131.622 flat angles P-C4'-P energy: -77.022 tors. eta vs tors. theta energy: -144.722 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1707.447734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.447734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.699537 (E_RNA) where: Base-Base interactions energy: -1167.889 where: short stacking energy: -499.807 Base-Backbone interact. energy: -2.990 local terms energy: -545.821034 where: bonds (distance) C4'-P energy: -99.860 bonds (distance) P-C4' energy: -113.786 flat angles C4'-P-C4' energy: -113.580 flat angles P-C4'-P energy: -72.952 tors. eta vs tors. theta energy: -145.644 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1683.074000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.074000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.304414 (E_RNA) where: Base-Base interactions energy: -1155.796 where: short stacking energy: -504.396 Base-Backbone interact. energy: -0.842 local terms energy: -527.667205 where: bonds (distance) C4'-P energy: -89.391 bonds (distance) P-C4' energy: -96.621 flat angles C4'-P-C4' energy: -108.594 flat angles P-C4'-P energy: -82.482 tors. eta vs tors. theta energy: -150.580 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1529.267945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.267945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.571873 (E_RNA) where: Base-Base interactions energy: -1053.967 where: short stacking energy: -470.444 Base-Backbone interact. energy: -0.682 local terms energy: -491.922968 where: bonds (distance) C4'-P energy: -80.467 bonds (distance) P-C4' energy: -98.102 flat angles C4'-P-C4' energy: -101.431 flat angles P-C4'-P energy: -78.724 tors. eta vs tors. theta energy: -133.199 Dist. restrs. and SS energy: 17.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1513.384192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.384192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.178677 (E_RNA) where: Base-Base interactions energy: -1032.917 where: short stacking energy: -442.042 Base-Backbone interact. energy: -1.461 local terms energy: -480.800356 where: bonds (distance) C4'-P energy: -90.699 bonds (distance) P-C4' energy: -89.314 flat angles C4'-P-C4' energy: -112.789 flat angles P-C4'-P energy: -64.897 tors. eta vs tors. theta energy: -123.102 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1416.711022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.711022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.216259 (E_RNA) where: Base-Base interactions energy: -967.133 where: short stacking energy: -412.894 Base-Backbone interact. energy: 3.399 local terms energy: -459.482979 where: bonds (distance) C4'-P energy: -89.896 bonds (distance) P-C4' energy: -91.452 flat angles C4'-P-C4' energy: -109.423 flat angles P-C4'-P energy: -56.759 tors. eta vs tors. theta energy: -111.953 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1392.306555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.306555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.644928 (E_RNA) where: Base-Base interactions energy: -1010.689 where: short stacking energy: -405.793 Base-Backbone interact. energy: 1.444 local terms energy: -398.399787 where: bonds (distance) C4'-P energy: -80.066 bonds (distance) P-C4' energy: -87.233 flat angles C4'-P-C4' energy: -84.936 flat angles P-C4'-P energy: -58.747 tors. eta vs tors. theta energy: -87.418 Dist. restrs. and SS energy: 15.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1288.846538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.846538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.795551 (E_RNA) where: Base-Base interactions energy: -903.241 where: short stacking energy: -366.339 Base-Backbone interact. energy: 2.664 local terms energy: -395.218420 where: bonds (distance) C4'-P energy: -78.732 bonds (distance) P-C4' energy: -92.533 flat angles C4'-P-C4' energy: -85.662 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -90.005 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1216.520411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.520411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.417495 (E_RNA) where: Base-Base interactions energy: -847.102 where: short stacking energy: -362.301 Base-Backbone interact. energy: 1.028 local terms energy: -388.343367 where: bonds (distance) C4'-P energy: -76.089 bonds (distance) P-C4' energy: -91.272 flat angles C4'-P-C4' energy: -97.229 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -83.990 Dist. restrs. and SS energy: 17.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1071.784527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.784527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.064301 (E_RNA) where: Base-Base interactions energy: -753.570 where: short stacking energy: -295.639 Base-Backbone interact. energy: 0.739 local terms energy: -335.232819 where: bonds (distance) C4'-P energy: -89.612 bonds (distance) P-C4' energy: -78.544 flat angles C4'-P-C4' energy: -63.154 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: 16.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1764.971667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.971667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.078154 (E_RNA) where: Base-Base interactions energy: -1233.625 where: short stacking energy: -505.475 Base-Backbone interact. energy: 1.139 local terms energy: -536.592723 where: bonds (distance) C4'-P energy: -102.262 bonds (distance) P-C4' energy: -109.785 flat angles C4'-P-C4' energy: -108.076 flat angles P-C4'-P energy: -74.957 tors. eta vs tors. theta energy: -141.512 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1692.014541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.014541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.321058 (E_RNA) where: Base-Base interactions energy: -1149.427 where: short stacking energy: -496.358 Base-Backbone interact. energy: 0.289 local terms energy: -553.183244 where: bonds (distance) C4'-P energy: -105.093 bonds (distance) P-C4' energy: -111.696 flat angles C4'-P-C4' energy: -119.581 flat angles P-C4'-P energy: -68.900 tors. eta vs tors. theta energy: -147.913 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1639.759158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.759158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.559539 (E_RNA) where: Base-Base interactions energy: -1129.891 where: short stacking energy: -460.622 Base-Backbone interact. energy: -0.007 local terms energy: -510.661299 where: bonds (distance) C4'-P energy: -80.764 bonds (distance) P-C4' energy: -112.048 flat angles C4'-P-C4' energy: -109.921 flat angles P-C4'-P energy: -76.313 tors. eta vs tors. theta energy: -131.617 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1554.577407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.577407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.414179 (E_RNA) where: Base-Base interactions energy: -1100.564 where: short stacking energy: -465.418 Base-Backbone interact. energy: -3.264 local terms energy: -471.586340 where: bonds (distance) C4'-P energy: -85.731 bonds (distance) P-C4' energy: -94.071 flat angles C4'-P-C4' energy: -109.154 flat angles P-C4'-P energy: -57.636 tors. eta vs tors. theta energy: -124.994 Dist. restrs. and SS energy: 20.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1503.811947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.811947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.219236 (E_RNA) where: Base-Base interactions energy: -1017.294 where: short stacking energy: -429.710 Base-Backbone interact. energy: 0.720 local terms energy: -490.646048 where: bonds (distance) C4'-P energy: -90.715 bonds (distance) P-C4' energy: -100.427 flat angles C4'-P-C4' energy: -110.807 flat angles P-C4'-P energy: -69.651 tors. eta vs tors. theta energy: -119.046 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1372.437983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.437983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.942649 (E_RNA) where: Base-Base interactions energy: -958.955 where: short stacking energy: -383.062 Base-Backbone interact. energy: -1.102 local terms energy: -418.885789 where: bonds (distance) C4'-P energy: -90.589 bonds (distance) P-C4' energy: -85.863 flat angles C4'-P-C4' energy: -86.998 flat angles P-C4'-P energy: -55.292 tors. eta vs tors. theta energy: -100.144 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1400.967786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.967786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.033852 (E_RNA) where: Base-Base interactions energy: -976.938 where: short stacking energy: -385.375 Base-Backbone interact. energy: 4.574 local terms energy: -439.670003 where: bonds (distance) C4'-P energy: -97.220 bonds (distance) P-C4' energy: -84.116 flat angles C4'-P-C4' energy: -89.897 flat angles P-C4'-P energy: -70.992 tors. eta vs tors. theta energy: -97.446 Dist. restrs. and SS energy: 11.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1296.433106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.433106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.009984 (E_RNA) where: Base-Base interactions energy: -890.009 where: short stacking energy: -378.015 Base-Backbone interact. energy: -3.144 local terms energy: -415.856799 where: bonds (distance) C4'-P energy: -71.851 bonds (distance) P-C4' energy: -95.048 flat angles C4'-P-C4' energy: -87.225 flat angles P-C4'-P energy: -61.289 tors. eta vs tors. theta energy: -100.444 Dist. restrs. and SS energy: 12.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1254.056638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.056638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.525589 (E_RNA) where: Base-Base interactions energy: -875.256 where: short stacking energy: -366.297 Base-Backbone interact. energy: -1.482 local terms energy: -390.787166 where: bonds (distance) C4'-P energy: -71.449 bonds (distance) P-C4' energy: -90.057 flat angles C4'-P-C4' energy: -89.437 flat angles P-C4'-P energy: -51.043 tors. eta vs tors. theta energy: -88.800 Dist. restrs. and SS energy: 13.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1133.225844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.225844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.780356 (E_RNA) where: Base-Base interactions energy: -792.291 where: short stacking energy: -315.679 Base-Backbone interact. energy: -0.169 local terms energy: -365.321066 where: bonds (distance) C4'-P energy: -85.586 bonds (distance) P-C4' energy: -91.584 flat angles C4'-P-C4' energy: -89.659 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -65.248 Dist. restrs. and SS energy: 24.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1789.998571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.998571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.223212 (E_RNA) where: Base-Base interactions energy: -1255.339 where: short stacking energy: -506.996 Base-Backbone interact. energy: -2.289 local terms energy: -534.595046 where: bonds (distance) C4'-P energy: -103.827 bonds (distance) P-C4' energy: -103.197 flat angles C4'-P-C4' energy: -101.541 flat angles P-C4'-P energy: -77.580 tors. eta vs tors. theta energy: -148.451 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1694.936252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.936252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.352769 (E_RNA) where: Base-Base interactions energy: -1171.775 where: short stacking energy: -510.990 Base-Backbone interact. energy: -3.781 local terms energy: -520.796209 where: bonds (distance) C4'-P energy: -88.137 bonds (distance) P-C4' energy: -97.865 flat angles C4'-P-C4' energy: -109.319 flat angles P-C4'-P energy: -78.421 tors. eta vs tors. theta energy: -147.053 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1644.074395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.074395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.117854 (E_RNA) where: Base-Base interactions energy: -1149.074 where: short stacking energy: -475.828 Base-Backbone interact. energy: 1.319 local terms energy: -504.362464 where: bonds (distance) C4'-P energy: -83.238 bonds (distance) P-C4' energy: -111.471 flat angles C4'-P-C4' energy: -111.997 flat angles P-C4'-P energy: -60.356 tors. eta vs tors. theta energy: -137.300 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1536.470600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.470600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.278105 (E_RNA) where: Base-Base interactions energy: -1032.062 where: short stacking energy: -421.777 Base-Backbone interact. energy: -1.158 local terms energy: -505.058087 where: bonds (distance) C4'-P energy: -109.546 bonds (distance) P-C4' energy: -103.751 flat angles C4'-P-C4' energy: -110.241 flat angles P-C4'-P energy: -63.223 tors. eta vs tors. theta energy: -118.296 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1531.840285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.840285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.755710 (E_RNA) where: Base-Base interactions energy: -1058.919 where: short stacking energy: -453.681 Base-Backbone interact. energy: 3.932 local terms energy: -491.769282 where: bonds (distance) C4'-P energy: -91.824 bonds (distance) P-C4' energy: -106.790 flat angles C4'-P-C4' energy: -102.095 flat angles P-C4'-P energy: -60.892 tors. eta vs tors. theta energy: -130.169 Dist. restrs. and SS energy: 14.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1428.901445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.901445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.822137 (E_RNA) where: Base-Base interactions energy: -994.272 where: short stacking energy: -418.567 Base-Backbone interact. energy: 0.228 local terms energy: -436.777522 where: bonds (distance) C4'-P energy: -77.672 bonds (distance) P-C4' energy: -81.355 flat angles C4'-P-C4' energy: -93.274 flat angles P-C4'-P energy: -70.327 tors. eta vs tors. theta energy: -114.149 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1301.584562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.584562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.236019 (E_RNA) where: Base-Base interactions energy: -931.449 where: short stacking energy: -377.366 Base-Backbone interact. energy: -0.616 local terms energy: -384.170926 where: bonds (distance) C4'-P energy: -79.218 bonds (distance) P-C4' energy: -83.179 flat angles C4'-P-C4' energy: -98.483 flat angles P-C4'-P energy: -44.474 tors. eta vs tors. theta energy: -78.817 Dist. restrs. and SS energy: 14.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1271.290523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.290523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.280355 (E_RNA) where: Base-Base interactions energy: -870.016 where: short stacking energy: -320.068 Base-Backbone interact. energy: -3.866 local terms energy: -410.398640 where: bonds (distance) C4'-P energy: -87.226 bonds (distance) P-C4' energy: -99.215 flat angles C4'-P-C4' energy: -85.502 flat angles P-C4'-P energy: -49.374 tors. eta vs tors. theta energy: -89.082 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1196.779027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.779027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.456745 (E_RNA) where: Base-Base interactions energy: -843.464 where: short stacking energy: -336.372 Base-Backbone interact. energy: 5.266 local terms energy: -373.258189 where: bonds (distance) C4'-P energy: -67.229 bonds (distance) P-C4' energy: -81.284 flat angles C4'-P-C4' energy: -83.481 flat angles P-C4'-P energy: -57.561 tors. eta vs tors. theta energy: -83.703 Dist. restrs. and SS energy: 14.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1146.703180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.703180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.857440 (E_RNA) where: Base-Base interactions energy: -809.596 where: short stacking energy: -326.966 Base-Backbone interact. energy: -1.699 local terms energy: -346.561727 where: bonds (distance) C4'-P energy: -83.170 bonds (distance) P-C4' energy: -77.223 flat angles C4'-P-C4' energy: -74.683 flat angles P-C4'-P energy: -51.947 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1802.746070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.746070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.971192 (E_RNA) where: Base-Base interactions energy: -1260.843 where: short stacking energy: -508.986 Base-Backbone interact. energy: -2.622 local terms energy: -541.506221 where: bonds (distance) C4'-P energy: -98.420 bonds (distance) P-C4' energy: -109.067 flat angles C4'-P-C4' energy: -124.983 flat angles P-C4'-P energy: -66.126 tors. eta vs tors. theta energy: -142.910 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1682.678239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.678239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.965401 (E_RNA) where: Base-Base interactions energy: -1124.402 where: short stacking energy: -482.642 Base-Backbone interact. energy: -4.685 local terms energy: -554.878301 where: bonds (distance) C4'-P energy: -94.256 bonds (distance) P-C4' energy: -113.729 flat angles C4'-P-C4' energy: -117.219 flat angles P-C4'-P energy: -85.705 tors. eta vs tors. theta energy: -143.968 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1694.757123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.757123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.868437 (E_RNA) where: Base-Base interactions energy: -1182.297 where: short stacking energy: -494.649 Base-Backbone interact. energy: -0.166 local terms energy: -519.404909 where: bonds (distance) C4'-P energy: -94.989 bonds (distance) P-C4' energy: -98.587 flat angles C4'-P-C4' energy: -116.648 flat angles P-C4'-P energy: -76.200 tors. eta vs tors. theta energy: -132.980 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1553.457418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.457418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.964525 (E_RNA) where: Base-Base interactions energy: -1046.568 where: short stacking energy: -439.609 Base-Backbone interact. energy: -3.372 local terms energy: -509.024945 where: bonds (distance) C4'-P energy: -105.474 bonds (distance) P-C4' energy: -93.173 flat angles C4'-P-C4' energy: -116.149 flat angles P-C4'-P energy: -68.634 tors. eta vs tors. theta energy: -125.595 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1497.482089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.482089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.352160 (E_RNA) where: Base-Base interactions energy: -1019.336 where: short stacking energy: -414.980 Base-Backbone interact. energy: 10.392 local terms energy: -491.407668 where: bonds (distance) C4'-P energy: -95.354 bonds (distance) P-C4' energy: -99.651 flat angles C4'-P-C4' energy: -108.449 flat angles P-C4'-P energy: -71.095 tors. eta vs tors. theta energy: -116.858 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1516.047948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.047948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.055471 (E_RNA) where: Base-Base interactions energy: -1074.403 where: short stacking energy: -423.584 Base-Backbone interact. energy: -2.030 local terms energy: -450.622182 where: bonds (distance) C4'-P energy: -90.724 bonds (distance) P-C4' energy: -76.544 flat angles C4'-P-C4' energy: -104.464 flat angles P-C4'-P energy: -67.073 tors. eta vs tors. theta energy: -111.817 Dist. restrs. and SS energy: 11.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1385.316893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.316893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.698128 (E_RNA) where: Base-Base interactions energy: -973.201 where: short stacking energy: -412.038 Base-Backbone interact. energy: -1.514 local terms energy: -418.982894 where: bonds (distance) C4'-P energy: -72.303 bonds (distance) P-C4' energy: -89.761 flat angles C4'-P-C4' energy: -100.283 flat angles P-C4'-P energy: -54.463 tors. eta vs tors. theta energy: -102.173 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1276.690753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.690753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.758214 (E_RNA) where: Base-Base interactions energy: -895.694 where: short stacking energy: -361.532 Base-Backbone interact. energy: 0.188 local terms energy: -401.252737 where: bonds (distance) C4'-P energy: -73.983 bonds (distance) P-C4' energy: -95.712 flat angles C4'-P-C4' energy: -96.679 flat angles P-C4'-P energy: -55.200 tors. eta vs tors. theta energy: -79.679 Dist. restrs. and SS energy: 20.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1173.175076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.175076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.792053 (E_RNA) where: Base-Base interactions energy: -807.070 where: short stacking energy: -332.684 Base-Backbone interact. energy: 2.100 local terms energy: -384.822216 where: bonds (distance) C4'-P energy: -74.548 bonds (distance) P-C4' energy: -98.027 flat angles C4'-P-C4' energy: -92.664 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -75.972 Dist. restrs. and SS energy: 16.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1139.249374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.249374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.137220 (E_RNA) where: Base-Base interactions energy: -779.628 where: short stacking energy: -309.349 Base-Backbone interact. energy: -3.542 local terms energy: -371.966436 where: bonds (distance) C4'-P energy: -75.047 bonds (distance) P-C4' energy: -94.805 flat angles C4'-P-C4' energy: -88.068 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -73.421 Dist. restrs. and SS energy: 15.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1787.139497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.139497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.845052 (E_RNA) where: Base-Base interactions energy: -1247.650 where: short stacking energy: -510.809 Base-Backbone interact. energy: -1.549 local terms energy: -543.645974 where: bonds (distance) C4'-P energy: -91.956 bonds (distance) P-C4' energy: -114.984 flat angles C4'-P-C4' energy: -125.318 flat angles P-C4'-P energy: -66.848 tors. eta vs tors. theta energy: -144.540 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1712.821309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.821309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.805283 (E_RNA) where: Base-Base interactions energy: -1188.431 where: short stacking energy: -501.477 Base-Backbone interact. energy: -3.288 local terms energy: -523.085466 where: bonds (distance) C4'-P energy: -102.711 bonds (distance) P-C4' energy: -97.215 flat angles C4'-P-C4' energy: -107.138 flat angles P-C4'-P energy: -80.231 tors. eta vs tors. theta energy: -135.790 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1649.694879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.694879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.702766 (E_RNA) where: Base-Base interactions energy: -1140.390 where: short stacking energy: -494.317 Base-Backbone interact. energy: 0.552 local terms energy: -519.864416 where: bonds (distance) C4'-P energy: -86.200 bonds (distance) P-C4' energy: -114.141 flat angles C4'-P-C4' energy: -103.116 flat angles P-C4'-P energy: -74.291 tors. eta vs tors. theta energy: -142.117 Dist. restrs. and SS energy: 10.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1556.597077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.597077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.130616 (E_RNA) where: Base-Base interactions energy: -1075.550 where: short stacking energy: -457.774 Base-Backbone interact. energy: 0.450 local terms energy: -484.029995 where: bonds (distance) C4'-P energy: -85.784 bonds (distance) P-C4' energy: -95.893 flat angles C4'-P-C4' energy: -100.972 flat angles P-C4'-P energy: -78.133 tors. eta vs tors. theta energy: -123.248 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1509.689599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.689599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.007327 (E_RNA) where: Base-Base interactions energy: -1031.881 where: short stacking energy: -448.702 Base-Backbone interact. energy: 2.911 local terms energy: -489.037760 where: bonds (distance) C4'-P energy: -96.167 bonds (distance) P-C4' energy: -83.667 flat angles C4'-P-C4' energy: -109.153 flat angles P-C4'-P energy: -73.951 tors. eta vs tors. theta energy: -126.099 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1431.696924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.696924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.036475 (E_RNA) where: Base-Base interactions energy: -984.819 where: short stacking energy: -384.727 Base-Backbone interact. energy: 4.489 local terms energy: -463.707272 where: bonds (distance) C4'-P energy: -99.890 bonds (distance) P-C4' energy: -87.204 flat angles C4'-P-C4' energy: -102.591 flat angles P-C4'-P energy: -66.191 tors. eta vs tors. theta energy: -107.831 Dist. restrs. and SS energy: 12.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1360.927023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.927023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.824494 (E_RNA) where: Base-Base interactions energy: -975.162 where: short stacking energy: -388.238 Base-Backbone interact. energy: 2.128 local terms energy: -399.791264 where: bonds (distance) C4'-P energy: -91.810 bonds (distance) P-C4' energy: -67.545 flat angles C4'-P-C4' energy: -92.388 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -96.270 Dist. restrs. and SS energy: 11.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1266.006035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.006035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.785873 (E_RNA) where: Base-Base interactions energy: -909.980 where: short stacking energy: -345.314 Base-Backbone interact. energy: 0.408 local terms energy: -369.213428 where: bonds (distance) C4'-P energy: -74.174 bonds (distance) P-C4' energy: -77.078 flat angles C4'-P-C4' energy: -81.084 flat angles P-C4'-P energy: -57.970 tors. eta vs tors. theta energy: -78.908 Dist. restrs. and SS energy: 12.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1213.978624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.978624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.217997 (E_RNA) where: Base-Base interactions energy: -840.683 where: short stacking energy: -347.736 Base-Backbone interact. energy: 2.420 local terms energy: -388.954589 where: bonds (distance) C4'-P energy: -74.120 bonds (distance) P-C4' energy: -87.036 flat angles C4'-P-C4' energy: -83.964 flat angles P-C4'-P energy: -55.871 tors. eta vs tors. theta energy: -87.965 Dist. restrs. and SS energy: 13.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1131.146590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.146590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.261350 (E_RNA) where: Base-Base interactions energy: -804.484 where: short stacking energy: -315.440 Base-Backbone interact. energy: 2.373 local terms energy: -342.150785 where: bonds (distance) C4'-P energy: -81.217 bonds (distance) P-C4' energy: -81.373 flat angles C4'-P-C4' energy: -74.504 flat angles P-C4'-P energy: -45.812 tors. eta vs tors. theta energy: -59.245 Dist. restrs. and SS energy: 13.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1767.284136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.284136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.424127 (E_RNA) where: Base-Base interactions energy: -1246.608 where: short stacking energy: -482.696 Base-Backbone interact. energy: 0.711 local terms energy: -524.527365 where: bonds (distance) C4'-P energy: -108.155 bonds (distance) P-C4' energy: -100.205 flat angles C4'-P-C4' energy: -106.564 flat angles P-C4'-P energy: -71.314 tors. eta vs tors. theta energy: -138.290 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1740.732153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.732153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.889938 (E_RNA) where: Base-Base interactions energy: -1191.039 where: short stacking energy: -508.951 Base-Backbone interact. energy: -2.854 local terms energy: -548.996897 where: bonds (distance) C4'-P energy: -99.640 bonds (distance) P-C4' energy: -105.186 flat angles C4'-P-C4' energy: -123.973 flat angles P-C4'-P energy: -82.432 tors. eta vs tors. theta energy: -137.766 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1636.333810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.333810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.813071 (E_RNA) where: Base-Base interactions energy: -1103.629 where: short stacking energy: -457.450 Base-Backbone interact. energy: -1.107 local terms energy: -539.077434 where: bonds (distance) C4'-P energy: -109.332 bonds (distance) P-C4' energy: -109.174 flat angles C4'-P-C4' energy: -106.245 flat angles P-C4'-P energy: -81.889 tors. eta vs tors. theta energy: -132.437 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1565.261248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.261248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.115267 (E_RNA) where: Base-Base interactions energy: -1067.758 where: short stacking energy: -424.544 Base-Backbone interact. energy: -2.082 local terms energy: -498.275989 where: bonds (distance) C4'-P energy: -97.303 bonds (distance) P-C4' energy: -102.765 flat angles C4'-P-C4' energy: -114.488 flat angles P-C4'-P energy: -73.475 tors. eta vs tors. theta energy: -110.244 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1493.013230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.013230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.519020 (E_RNA) where: Base-Base interactions energy: -1050.530 where: short stacking energy: -420.286 Base-Backbone interact. energy: -0.901 local terms energy: -450.087729 where: bonds (distance) C4'-P energy: -81.903 bonds (distance) P-C4' energy: -98.908 flat angles C4'-P-C4' energy: -97.950 flat angles P-C4'-P energy: -62.972 tors. eta vs tors. theta energy: -108.356 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1417.800946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.800946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.587100 (E_RNA) where: Base-Base interactions energy: -950.915 where: short stacking energy: -410.592 Base-Backbone interact. energy: -0.825 local terms energy: -474.847365 where: bonds (distance) C4'-P energy: -86.122 bonds (distance) P-C4' energy: -105.464 flat angles C4'-P-C4' energy: -100.615 flat angles P-C4'-P energy: -70.675 tors. eta vs tors. theta energy: -111.972 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1349.186033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.186033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.568870 (E_RNA) where: Base-Base interactions energy: -924.558 where: short stacking energy: -362.489 Base-Backbone interact. energy: -3.464 local terms energy: -431.546417 where: bonds (distance) C4'-P energy: -81.333 bonds (distance) P-C4' energy: -87.101 flat angles C4'-P-C4' energy: -98.557 flat angles P-C4'-P energy: -57.998 tors. eta vs tors. theta energy: -106.557 Dist. restrs. and SS energy: 10.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1304.500346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.500346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.910088 (E_RNA) where: Base-Base interactions energy: -906.285 where: short stacking energy: -359.243 Base-Backbone interact. energy: -0.964 local terms energy: -408.661946 where: bonds (distance) C4'-P energy: -90.478 bonds (distance) P-C4' energy: -80.115 flat angles C4'-P-C4' energy: -92.312 flat angles P-C4'-P energy: -59.252 tors. eta vs tors. theta energy: -86.505 Dist. restrs. and SS energy: 11.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1205.263769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.263769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.459568 (E_RNA) where: Base-Base interactions energy: -836.770 where: short stacking energy: -340.611 Base-Backbone interact. energy: -2.495 local terms energy: -383.194379 where: bonds (distance) C4'-P energy: -80.262 bonds (distance) P-C4' energy: -84.782 flat angles C4'-P-C4' energy: -84.383 flat angles P-C4'-P energy: -60.025 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 17.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1198.623164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.623164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.640571 (E_RNA) where: Base-Base interactions energy: -821.317 where: short stacking energy: -348.056 Base-Backbone interact. energy: 1.062 local terms energy: -404.385694 where: bonds (distance) C4'-P energy: -80.320 bonds (distance) P-C4' energy: -88.799 flat angles C4'-P-C4' energy: -89.123 flat angles P-C4'-P energy: -59.432 tors. eta vs tors. theta energy: -86.712 Dist. restrs. and SS energy: 26.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1774.895367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.895367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.208241 (E_RNA) where: Base-Base interactions energy: -1256.715 where: short stacking energy: -503.547 Base-Backbone interact. energy: -3.400 local terms energy: -516.093301 where: bonds (distance) C4'-P energy: -98.421 bonds (distance) P-C4' energy: -102.156 flat angles C4'-P-C4' energy: -117.411 flat angles P-C4'-P energy: -60.048 tors. eta vs tors. theta energy: -138.056 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1716.741421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.741421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.525381 (E_RNA) where: Base-Base interactions energy: -1206.067 where: short stacking energy: -511.918 Base-Backbone interact. energy: -2.132 local terms energy: -509.326442 where: bonds (distance) C4'-P energy: -111.435 bonds (distance) P-C4' energy: -90.491 flat angles C4'-P-C4' energy: -99.563 flat angles P-C4'-P energy: -73.076 tors. eta vs tors. theta energy: -134.761 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1639.853352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.853352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.891466 (E_RNA) where: Base-Base interactions energy: -1122.570 where: short stacking energy: -477.476 Base-Backbone interact. energy: 3.198 local terms energy: -526.519261 where: bonds (distance) C4'-P energy: -96.468 bonds (distance) P-C4' energy: -97.464 flat angles C4'-P-C4' energy: -117.319 flat angles P-C4'-P energy: -79.235 tors. eta vs tors. theta energy: -136.034 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1614.303903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.303903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.614859 (E_RNA) where: Base-Base interactions energy: -1103.274 where: short stacking energy: -458.311 Base-Backbone interact. energy: 0.877 local terms energy: -513.217097 where: bonds (distance) C4'-P energy: -92.986 bonds (distance) P-C4' energy: -100.584 flat angles C4'-P-C4' energy: -114.683 flat angles P-C4'-P energy: -71.126 tors. eta vs tors. theta energy: -133.838 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1483.499798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.499798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.107173 (E_RNA) where: Base-Base interactions energy: -1023.618 where: short stacking energy: -414.268 Base-Backbone interact. energy: 1.819 local terms energy: -468.307720 where: bonds (distance) C4'-P energy: -86.565 bonds (distance) P-C4' energy: -106.315 flat angles C4'-P-C4' energy: -100.684 flat angles P-C4'-P energy: -72.082 tors. eta vs tors. theta energy: -102.661 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1442.162805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.162805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.967811 (E_RNA) where: Base-Base interactions energy: -1001.005 where: short stacking energy: -408.326 Base-Backbone interact. energy: 0.922 local terms energy: -447.884243 where: bonds (distance) C4'-P energy: -80.047 bonds (distance) P-C4' energy: -97.363 flat angles C4'-P-C4' energy: -104.320 flat angles P-C4'-P energy: -58.980 tors. eta vs tors. theta energy: -107.174 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1356.863475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.863475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.904603 (E_RNA) where: Base-Base interactions energy: -929.564 where: short stacking energy: -381.526 Base-Backbone interact. energy: -2.133 local terms energy: -431.207362 where: bonds (distance) C4'-P energy: -85.571 bonds (distance) P-C4' energy: -85.945 flat angles C4'-P-C4' energy: -101.401 flat angles P-C4'-P energy: -59.873 tors. eta vs tors. theta energy: -98.417 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1272.892208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.892208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.990244 (E_RNA) where: Base-Base interactions energy: -889.723 where: short stacking energy: -372.334 Base-Backbone interact. energy: -3.537 local terms energy: -390.730242 where: bonds (distance) C4'-P energy: -69.640 bonds (distance) P-C4' energy: -92.378 flat angles C4'-P-C4' energy: -87.475 flat angles P-C4'-P energy: -65.537 tors. eta vs tors. theta energy: -75.699 Dist. restrs. and SS energy: 11.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1179.963190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.963190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.127783 (E_RNA) where: Base-Base interactions energy: -822.268 where: short stacking energy: -333.744 Base-Backbone interact. energy: 2.110 local terms energy: -381.969290 where: bonds (distance) C4'-P energy: -82.903 bonds (distance) P-C4' energy: -85.055 flat angles C4'-P-C4' energy: -83.984 flat angles P-C4'-P energy: -55.630 tors. eta vs tors. theta energy: -74.397 Dist. restrs. and SS energy: 22.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1128.843814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.843814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.084135 (E_RNA) where: Base-Base interactions energy: -760.190 where: short stacking energy: -299.564 Base-Backbone interact. energy: -1.872 local terms energy: -383.021782 where: bonds (distance) C4'-P energy: -93.456 bonds (distance) P-C4' energy: -85.997 flat angles C4'-P-C4' energy: -81.739 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -63.871 Dist. restrs. and SS energy: 16.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1826.145235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.145235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.537638 (E_RNA) where: Base-Base interactions energy: -1297.818 where: short stacking energy: -525.267 Base-Backbone interact. energy: -3.490 local terms energy: -527.229634 where: bonds (distance) C4'-P energy: -96.237 bonds (distance) P-C4' energy: -104.615 flat angles C4'-P-C4' energy: -111.562 flat angles P-C4'-P energy: -68.827 tors. eta vs tors. theta energy: -145.988 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1697.554573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.554573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.675253 (E_RNA) where: Base-Base interactions energy: -1166.815 where: short stacking energy: -491.207 Base-Backbone interact. energy: -0.844 local terms energy: -531.017138 where: bonds (distance) C4'-P energy: -97.602 bonds (distance) P-C4' energy: -94.896 flat angles C4'-P-C4' energy: -111.239 flat angles P-C4'-P energy: -81.318 tors. eta vs tors. theta energy: -145.961 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1637.312483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.312483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.352094 (E_RNA) where: Base-Base interactions energy: -1133.866 where: short stacking energy: -447.039 Base-Backbone interact. energy: -5.208 local terms energy: -502.278427 where: bonds (distance) C4'-P energy: -99.537 bonds (distance) P-C4' energy: -104.629 flat angles C4'-P-C4' energy: -110.453 flat angles P-C4'-P energy: -60.009 tors. eta vs tors. theta energy: -127.651 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1561.506665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.506665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.686088 (E_RNA) where: Base-Base interactions energy: -1087.578 where: short stacking energy: -455.573 Base-Backbone interact. energy: -0.819 local terms energy: -475.288721 where: bonds (distance) C4'-P energy: -89.477 bonds (distance) P-C4' energy: -104.683 flat angles C4'-P-C4' energy: -103.036 flat angles P-C4'-P energy: -50.571 tors. eta vs tors. theta energy: -127.522 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1509.697200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.697200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.146324 (E_RNA) where: Base-Base interactions energy: -1034.522 where: short stacking energy: -429.495 Base-Backbone interact. energy: 3.336 local terms energy: -484.960645 where: bonds (distance) C4'-P energy: -107.442 bonds (distance) P-C4' energy: -98.964 flat angles C4'-P-C4' energy: -98.443 flat angles P-C4'-P energy: -68.741 tors. eta vs tors. theta energy: -111.371 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1446.650364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.650364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.491440 (E_RNA) where: Base-Base interactions energy: -968.162 where: short stacking energy: -408.382 Base-Backbone interact. energy: -2.479 local terms energy: -478.850627 where: bonds (distance) C4'-P energy: -95.247 bonds (distance) P-C4' energy: -94.690 flat angles C4'-P-C4' energy: -106.030 flat angles P-C4'-P energy: -64.799 tors. eta vs tors. theta energy: -118.085 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1334.219330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.219330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.268778 (E_RNA) where: Base-Base interactions energy: -895.194 where: short stacking energy: -365.094 Base-Backbone interact. energy: -2.198 local terms energy: -448.877135 where: bonds (distance) C4'-P energy: -79.924 bonds (distance) P-C4' energy: -98.909 flat angles C4'-P-C4' energy: -110.852 flat angles P-C4'-P energy: -63.844 tors. eta vs tors. theta energy: -95.347 Dist. restrs. and SS energy: 12.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1341.229845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.229845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.807084 (E_RNA) where: Base-Base interactions energy: -945.841 where: short stacking energy: -359.690 Base-Backbone interact. energy: 1.031 local terms energy: -402.997552 where: bonds (distance) C4'-P energy: -98.160 bonds (distance) P-C4' energy: -86.801 flat angles C4'-P-C4' energy: -73.985 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -95.919 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1198.009506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.009506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.859805 (E_RNA) where: Base-Base interactions energy: -826.517 where: short stacking energy: -311.075 Base-Backbone interact. energy: -1.618 local terms energy: -380.725114 where: bonds (distance) C4'-P energy: -90.370 bonds (distance) P-C4' energy: -98.885 flat angles C4'-P-C4' energy: -75.260 flat angles P-C4'-P energy: -47.501 tors. eta vs tors. theta energy: -68.708 Dist. restrs. and SS energy: 10.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1150.003170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.003170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.424817 (E_RNA) where: Base-Base interactions energy: -791.977 where: short stacking energy: -308.999 Base-Backbone interact. energy: 0.215 local terms energy: -367.662801 where: bonds (distance) C4'-P energy: -83.217 bonds (distance) P-C4' energy: -78.587 flat angles C4'-P-C4' energy: -90.557 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -73.591 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1779.543224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.543224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.741478 (E_RNA) where: Base-Base interactions energy: -1235.314 where: short stacking energy: -505.312 Base-Backbone interact. energy: -0.768 local terms energy: -546.659110 where: bonds (distance) C4'-P energy: -98.300 bonds (distance) P-C4' energy: -111.893 flat angles C4'-P-C4' energy: -117.618 flat angles P-C4'-P energy: -68.326 tors. eta vs tors. theta energy: -150.522 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1747.283785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.283785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.546095 (E_RNA) where: Base-Base interactions energy: -1205.473 where: short stacking energy: -514.895 Base-Backbone interact. energy: -1.009 local terms energy: -542.063849 where: bonds (distance) C4'-P energy: -104.222 bonds (distance) P-C4' energy: -95.003 flat angles C4'-P-C4' energy: -112.424 flat angles P-C4'-P energy: -77.690 tors. eta vs tors. theta energy: -152.725 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1609.062853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.062853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.335946 (E_RNA) where: Base-Base interactions energy: -1140.333 where: short stacking energy: -485.668 Base-Backbone interact. energy: 3.576 local terms energy: -478.579133 where: bonds (distance) C4'-P energy: -79.993 bonds (distance) P-C4' energy: -94.721 flat angles C4'-P-C4' energy: -107.094 flat angles P-C4'-P energy: -65.198 tors. eta vs tors. theta energy: -131.573 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1590.425321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.425321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.931532 (E_RNA) where: Base-Base interactions energy: -1119.260 where: short stacking energy: -465.928 Base-Backbone interact. energy: 0.922 local terms energy: -473.592961 where: bonds (distance) C4'-P energy: -96.151 bonds (distance) P-C4' energy: -92.362 flat angles C4'-P-C4' energy: -87.283 flat angles P-C4'-P energy: -74.815 tors. eta vs tors. theta energy: -122.982 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1504.256317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.256317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.317817 (E_RNA) where: Base-Base interactions energy: -1057.412 where: short stacking energy: -428.555 Base-Backbone interact. energy: 3.393 local terms energy: -457.299757 where: bonds (distance) C4'-P energy: -95.655 bonds (distance) P-C4' energy: -97.692 flat angles C4'-P-C4' energy: -89.840 flat angles P-C4'-P energy: -61.853 tors. eta vs tors. theta energy: -112.259 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1440.158572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.158572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.822076 (E_RNA) where: Base-Base interactions energy: -997.043 where: short stacking energy: -391.288 Base-Backbone interact. energy: 1.494 local terms energy: -450.273254 where: bonds (distance) C4'-P energy: -77.354 bonds (distance) P-C4' energy: -83.663 flat angles C4'-P-C4' energy: -108.317 flat angles P-C4'-P energy: -71.607 tors. eta vs tors. theta energy: -109.332 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1318.251399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.251399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.389314 (E_RNA) where: Base-Base interactions energy: -927.104 where: short stacking energy: -365.367 Base-Backbone interact. energy: -1.909 local terms energy: -401.376313 where: bonds (distance) C4'-P energy: -83.494 bonds (distance) P-C4' energy: -90.173 flat angles C4'-P-C4' energy: -77.809 flat angles P-C4'-P energy: -63.435 tors. eta vs tors. theta energy: -86.467 Dist. restrs. and SS energy: 12.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1291.203956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.203956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.711096 (E_RNA) where: Base-Base interactions energy: -907.801 where: short stacking energy: -368.036 Base-Backbone interact. energy: -1.389 local terms energy: -398.521838 where: bonds (distance) C4'-P energy: -83.899 bonds (distance) P-C4' energy: -86.306 flat angles C4'-P-C4' energy: -92.571 flat angles P-C4'-P energy: -58.110 tors. eta vs tors. theta energy: -77.637 Dist. restrs. and SS energy: 16.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1190.178638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.178638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.573797 (E_RNA) where: Base-Base interactions energy: -829.749 where: short stacking energy: -328.514 Base-Backbone interact. energy: 7.366 local terms energy: -382.190597 where: bonds (distance) C4'-P energy: -76.296 bonds (distance) P-C4' energy: -83.633 flat angles C4'-P-C4' energy: -89.670 flat angles P-C4'-P energy: -62.548 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: 14.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1129.260753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.260753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.412711 (E_RNA) where: Base-Base interactions energy: -767.930 where: short stacking energy: -296.334 Base-Backbone interact. energy: -3.324 local terms energy: -375.158785 where: bonds (distance) C4'-P energy: -87.516 bonds (distance) P-C4' energy: -85.793 flat angles C4'-P-C4' energy: -86.400 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -67.852 Dist. restrs. and SS energy: 17.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1782.760320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.760320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.082315 (E_RNA) where: Base-Base interactions energy: -1227.035 where: short stacking energy: -486.647 Base-Backbone interact. energy: -3.832 local terms energy: -556.214934 where: bonds (distance) C4'-P energy: -93.698 bonds (distance) P-C4' energy: -111.858 flat angles C4'-P-C4' energy: -118.387 flat angles P-C4'-P energy: -83.329 tors. eta vs tors. theta energy: -148.943 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1724.277181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.277181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.406094 (E_RNA) where: Base-Base interactions energy: -1183.049 where: short stacking energy: -521.888 Base-Backbone interact. energy: -3.292 local terms energy: -539.065113 where: bonds (distance) C4'-P energy: -89.430 bonds (distance) P-C4' energy: -113.059 flat angles C4'-P-C4' energy: -113.351 flat angles P-C4'-P energy: -78.023 tors. eta vs tors. theta energy: -145.202 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1631.507846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.507846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.610751 (E_RNA) where: Base-Base interactions energy: -1134.187 where: short stacking energy: -472.604 Base-Backbone interact. energy: 1.856 local terms energy: -503.279814 where: bonds (distance) C4'-P energy: -91.839 bonds (distance) P-C4' energy: -104.350 flat angles C4'-P-C4' energy: -106.001 flat angles P-C4'-P energy: -56.274 tors. eta vs tors. theta energy: -144.815 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1567.213774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.213774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.396191 (E_RNA) where: Base-Base interactions energy: -1072.169 where: short stacking energy: -425.820 Base-Backbone interact. energy: 0.581 local terms energy: -497.808480 where: bonds (distance) C4'-P energy: -103.909 bonds (distance) P-C4' energy: -94.726 flat angles C4'-P-C4' energy: -103.167 flat angles P-C4'-P energy: -69.182 tors. eta vs tors. theta energy: -126.825 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1466.237112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.237112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.607851 (E_RNA) where: Base-Base interactions energy: -1013.912 where: short stacking energy: -421.171 Base-Backbone interact. energy: 1.935 local terms energy: -464.631013 where: bonds (distance) C4'-P energy: -89.038 bonds (distance) P-C4' energy: -91.493 flat angles C4'-P-C4' energy: -103.538 flat angles P-C4'-P energy: -69.192 tors. eta vs tors. theta energy: -111.370 Dist. restrs. and SS energy: 10.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1423.111044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.111044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.366785 (E_RNA) where: Base-Base interactions energy: -995.486 where: short stacking energy: -427.734 Base-Backbone interact. energy: -0.813 local terms energy: -434.067926 where: bonds (distance) C4'-P energy: -90.681 bonds (distance) P-C4' energy: -98.597 flat angles C4'-P-C4' energy: -102.410 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -109.989 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1367.715949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.715949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.286693 (E_RNA) where: Base-Base interactions energy: -968.259 where: short stacking energy: -382.283 Base-Backbone interact. energy: 4.192 local terms energy: -416.219751 where: bonds (distance) C4'-P energy: -84.598 bonds (distance) P-C4' energy: -77.169 flat angles C4'-P-C4' energy: -98.706 flat angles P-C4'-P energy: -63.104 tors. eta vs tors. theta energy: -92.643 Dist. restrs. and SS energy: 12.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1287.860816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.860816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.372942 (E_RNA) where: Base-Base interactions energy: -899.331 where: short stacking energy: -370.576 Base-Backbone interact. energy: -0.713 local terms energy: -393.328773 where: bonds (distance) C4'-P energy: -84.311 bonds (distance) P-C4' energy: -91.504 flat angles C4'-P-C4' energy: -73.478 flat angles P-C4'-P energy: -56.282 tors. eta vs tors. theta energy: -87.754 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1214.164928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.164928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.388186 (E_RNA) where: Base-Base interactions energy: -865.096 where: short stacking energy: -346.896 Base-Backbone interact. energy: 2.819 local terms energy: -373.111774 where: bonds (distance) C4'-P energy: -82.265 bonds (distance) P-C4' energy: -85.332 flat angles C4'-P-C4' energy: -84.305 flat angles P-C4'-P energy: -56.961 tors. eta vs tors. theta energy: -64.249 Dist. restrs. and SS energy: 21.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1117.158989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.158989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.096471 (E_RNA) where: Base-Base interactions energy: -773.804 where: short stacking energy: -289.480 Base-Backbone interact. energy: -1.704 local terms energy: -356.588236 where: bonds (distance) C4'-P energy: -82.372 bonds (distance) P-C4' energy: -85.908 flat angles C4'-P-C4' energy: -102.398 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 14.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1808.423934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.423934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.157488 (E_RNA) where: Base-Base interactions energy: -1258.892 where: short stacking energy: -513.114 Base-Backbone interact. energy: -3.088 local terms energy: -550.178279 where: bonds (distance) C4'-P energy: -102.941 bonds (distance) P-C4' energy: -100.408 flat angles C4'-P-C4' energy: -120.820 flat angles P-C4'-P energy: -77.102 tors. eta vs tors. theta energy: -148.907 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1717.453093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.453093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.510184 (E_RNA) where: Base-Base interactions energy: -1158.244 where: short stacking energy: -497.560 Base-Backbone interact. energy: -2.484 local terms energy: -557.781720 where: bonds (distance) C4'-P energy: -116.698 bonds (distance) P-C4' energy: -98.507 flat angles C4'-P-C4' energy: -115.679 flat angles P-C4'-P energy: -75.417 tors. eta vs tors. theta energy: -151.481 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1650.427687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.427687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.943721 (E_RNA) where: Base-Base interactions energy: -1138.946 where: short stacking energy: -481.468 Base-Backbone interact. energy: 0.922 local terms energy: -517.919071 where: bonds (distance) C4'-P energy: -105.975 bonds (distance) P-C4' energy: -94.370 flat angles C4'-P-C4' energy: -116.670 flat angles P-C4'-P energy: -58.965 tors. eta vs tors. theta energy: -141.939 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1535.093076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.093076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.613529 (E_RNA) where: Base-Base interactions energy: -1056.404 where: short stacking energy: -435.128 Base-Backbone interact. energy: -0.501 local terms energy: -480.708430 where: bonds (distance) C4'-P energy: -94.333 bonds (distance) P-C4' energy: -91.178 flat angles C4'-P-C4' energy: -102.525 flat angles P-C4'-P energy: -62.913 tors. eta vs tors. theta energy: -129.759 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1518.175663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.175663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.872001 (E_RNA) where: Base-Base interactions energy: -1051.497 where: short stacking energy: -433.678 Base-Backbone interact. energy: -1.289 local terms energy: -473.086101 where: bonds (distance) C4'-P energy: -92.386 bonds (distance) P-C4' energy: -87.122 flat angles C4'-P-C4' energy: -113.653 flat angles P-C4'-P energy: -74.720 tors. eta vs tors. theta energy: -105.205 Dist. restrs. and SS energy: 7.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1392.873957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.873957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.649655 (E_RNA) where: Base-Base interactions energy: -973.328 where: short stacking energy: -412.107 Base-Backbone interact. energy: -2.128 local terms energy: -420.193245 where: bonds (distance) C4'-P energy: -87.194 bonds (distance) P-C4' energy: -77.337 flat angles C4'-P-C4' energy: -87.153 flat angles P-C4'-P energy: -57.116 tors. eta vs tors. theta energy: -111.393 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1377.063784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.063784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.734573 (E_RNA) where: Base-Base interactions energy: -964.983 where: short stacking energy: -385.238 Base-Backbone interact. energy: -5.027 local terms energy: -420.724178 where: bonds (distance) C4'-P energy: -80.862 bonds (distance) P-C4' energy: -94.097 flat angles C4'-P-C4' energy: -88.360 flat angles P-C4'-P energy: -62.264 tors. eta vs tors. theta energy: -95.142 Dist. restrs. and SS energy: 13.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1316.597027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.597027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.828653 (E_RNA) where: Base-Base interactions energy: -904.983 where: short stacking energy: -392.603 Base-Backbone interact. energy: -1.142 local terms energy: -422.703922 where: bonds (distance) C4'-P energy: -91.597 bonds (distance) P-C4' energy: -81.790 flat angles C4'-P-C4' energy: -106.800 flat angles P-C4'-P energy: -50.388 tors. eta vs tors. theta energy: -92.129 Dist. restrs. and SS energy: 12.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1135.716995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.716995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.708219 (E_RNA) where: Base-Base interactions energy: -808.133 where: short stacking energy: -313.007 Base-Backbone interact. energy: -0.437 local terms energy: -345.138989 where: bonds (distance) C4'-P energy: -79.198 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -76.509 flat angles P-C4'-P energy: -66.376 tors. eta vs tors. theta energy: -56.082 Dist. restrs. and SS energy: 17.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1162.869896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.869896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.379702 (E_RNA) where: Base-Base interactions energy: -789.520 where: short stacking energy: -319.120 Base-Backbone interact. energy: 3.720 local terms energy: -389.579671 where: bonds (distance) C4'-P energy: -75.817 bonds (distance) P-C4' energy: -84.143 flat angles C4'-P-C4' energy: -100.361 flat angles P-C4'-P energy: -62.870 tors. eta vs tors. theta energy: -66.389 Dist. restrs. and SS energy: 12.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1772.625354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.625354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.059136 (E_RNA) where: Base-Base interactions energy: -1234.714 where: short stacking energy: -509.011 Base-Backbone interact. energy: 1.853 local terms energy: -543.198077 where: bonds (distance) C4'-P energy: -108.876 bonds (distance) P-C4' energy: -104.038 flat angles C4'-P-C4' energy: -121.190 flat angles P-C4'-P energy: -62.528 tors. eta vs tors. theta energy: -146.565 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1770.242198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.242198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.931287 (E_RNA) where: Base-Base interactions energy: -1214.350 where: short stacking energy: -507.479 Base-Backbone interact. energy: -0.671 local terms energy: -555.909834 where: bonds (distance) C4'-P energy: -98.175 bonds (distance) P-C4' energy: -92.837 flat angles C4'-P-C4' energy: -122.134 flat angles P-C4'-P energy: -85.501 tors. eta vs tors. theta energy: -157.263 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1623.609410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.609410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.802023 (E_RNA) where: Base-Base interactions energy: -1122.652 where: short stacking energy: -488.649 Base-Backbone interact. energy: -1.953 local terms energy: -505.197255 where: bonds (distance) C4'-P energy: -83.731 bonds (distance) P-C4' energy: -98.625 flat angles C4'-P-C4' energy: -105.733 flat angles P-C4'-P energy: -72.656 tors. eta vs tors. theta energy: -144.452 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1555.510931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.510931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.549611 (E_RNA) where: Base-Base interactions energy: -1077.649 where: short stacking energy: -449.954 Base-Backbone interact. energy: 6.893 local terms energy: -490.793820 where: bonds (distance) C4'-P energy: -80.247 bonds (distance) P-C4' energy: -96.832 flat angles C4'-P-C4' energy: -121.224 flat angles P-C4'-P energy: -77.131 tors. eta vs tors. theta energy: -115.361 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1518.244855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.244855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.468371 (E_RNA) where: Base-Base interactions energy: -1035.083 where: short stacking energy: -433.416 Base-Backbone interact. energy: -3.374 local terms energy: -489.010580 where: bonds (distance) C4'-P energy: -81.552 bonds (distance) P-C4' energy: -99.176 flat angles C4'-P-C4' energy: -108.005 flat angles P-C4'-P energy: -78.981 tors. eta vs tors. theta energy: -121.297 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1424.344917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.344917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.998753 (E_RNA) where: Base-Base interactions energy: -1002.398 where: short stacking energy: -394.582 Base-Backbone interact. energy: -1.196 local terms energy: -423.405135 where: bonds (distance) C4'-P energy: -82.355 bonds (distance) P-C4' energy: -90.712 flat angles C4'-P-C4' energy: -91.538 flat angles P-C4'-P energy: -61.512 tors. eta vs tors. theta energy: -97.288 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1357.246137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.246137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.250891 (E_RNA) where: Base-Base interactions energy: -938.508 where: short stacking energy: -373.746 Base-Backbone interact. energy: 1.345 local terms energy: -438.088335 where: bonds (distance) C4'-P energy: -104.121 bonds (distance) P-C4' energy: -94.424 flat angles C4'-P-C4' energy: -83.952 flat angles P-C4'-P energy: -64.869 tors. eta vs tors. theta energy: -90.722 Dist. restrs. and SS energy: 18.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1279.015645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.015645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.683664 (E_RNA) where: Base-Base interactions energy: -869.891 where: short stacking energy: -338.871 Base-Backbone interact. energy: -1.058 local terms energy: -412.734597 where: bonds (distance) C4'-P energy: -84.832 bonds (distance) P-C4' energy: -75.460 flat angles C4'-P-C4' energy: -99.453 flat angles P-C4'-P energy: -68.147 tors. eta vs tors. theta energy: -84.842 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1132.870926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.870926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.446698 (E_RNA) where: Base-Base interactions energy: -787.849 where: short stacking energy: -332.631 Base-Backbone interact. energy: 2.743 local terms energy: -372.341093 where: bonds (distance) C4'-P energy: -76.103 bonds (distance) P-C4' energy: -91.364 flat angles C4'-P-C4' energy: -90.598 flat angles P-C4'-P energy: -51.050 tors. eta vs tors. theta energy: -63.226 Dist. restrs. and SS energy: 24.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1125.886831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.886831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.326832 (E_RNA) where: Base-Base interactions energy: -803.812 where: short stacking energy: -308.361 Base-Backbone interact. energy: 7.563 local terms energy: -344.077657 where: bonds (distance) C4'-P energy: -90.205 bonds (distance) P-C4' energy: -85.707 flat angles C4'-P-C4' energy: -74.419 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -61.377 Dist. restrs. and SS energy: 14.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1762.655913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.655913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.500554 (E_RNA) where: Base-Base interactions energy: -1217.207 where: short stacking energy: -513.978 Base-Backbone interact. energy: 6.580 local terms energy: -554.872979 where: bonds (distance) C4'-P energy: -109.290 bonds (distance) P-C4' energy: -113.035 flat angles C4'-P-C4' energy: -117.592 flat angles P-C4'-P energy: -74.181 tors. eta vs tors. theta energy: -140.776 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1744.872423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.872423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.022241 (E_RNA) where: Base-Base interactions energy: -1197.224 where: short stacking energy: -515.180 Base-Backbone interact. energy: -0.709 local terms energy: -548.089125 where: bonds (distance) C4'-P energy: -105.923 bonds (distance) P-C4' energy: -100.645 flat angles C4'-P-C4' energy: -109.087 flat angles P-C4'-P energy: -80.298 tors. eta vs tors. theta energy: -152.135 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1641.291602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.291602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.021986 (E_RNA) where: Base-Base interactions energy: -1122.878 where: short stacking energy: -466.222 Base-Backbone interact. energy: 5.797 local terms energy: -528.941208 where: bonds (distance) C4'-P energy: -97.881 bonds (distance) P-C4' energy: -102.783 flat angles C4'-P-C4' energy: -114.950 flat angles P-C4'-P energy: -69.024 tors. eta vs tors. theta energy: -144.303 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1575.848031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.848031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.695135 (E_RNA) where: Base-Base interactions energy: -1081.869 where: short stacking energy: -465.974 Base-Backbone interact. energy: 0.743 local terms energy: -500.569235 where: bonds (distance) C4'-P energy: -84.338 bonds (distance) P-C4' energy: -111.993 flat angles C4'-P-C4' energy: -103.533 flat angles P-C4'-P energy: -79.055 tors. eta vs tors. theta energy: -121.650 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1526.396398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.396398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.313998 (E_RNA) where: Base-Base interactions energy: -1059.332 where: short stacking energy: -416.302 Base-Backbone interact. energy: -1.358 local terms energy: -474.623735 where: bonds (distance) C4'-P energy: -80.103 bonds (distance) P-C4' energy: -97.949 flat angles C4'-P-C4' energy: -106.816 flat angles P-C4'-P energy: -66.967 tors. eta vs tors. theta energy: -122.788 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1399.458377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.458377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.897351 (E_RNA) where: Base-Base interactions energy: -961.291 where: short stacking energy: -390.022 Base-Backbone interact. energy: -0.360 local terms energy: -441.245996 where: bonds (distance) C4'-P energy: -89.557 bonds (distance) P-C4' energy: -89.449 flat angles C4'-P-C4' energy: -100.647 flat angles P-C4'-P energy: -61.725 tors. eta vs tors. theta energy: -99.869 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1320.984564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.984564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.092997 (E_RNA) where: Base-Base interactions energy: -903.336 where: short stacking energy: -387.838 Base-Backbone interact. energy: -0.096 local terms energy: -434.660135 where: bonds (distance) C4'-P energy: -79.583 bonds (distance) P-C4' energy: -93.430 flat angles C4'-P-C4' energy: -107.225 flat angles P-C4'-P energy: -59.725 tors. eta vs tors. theta energy: -94.697 Dist. restrs. and SS energy: 17.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1337.018993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.018993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.589544 (E_RNA) where: Base-Base interactions energy: -921.935 where: short stacking energy: -382.740 Base-Backbone interact. energy: -1.507 local terms energy: -421.148270 where: bonds (distance) C4'-P energy: -95.776 bonds (distance) P-C4' energy: -79.834 flat angles C4'-P-C4' energy: -87.438 flat angles P-C4'-P energy: -61.238 tors. eta vs tors. theta energy: -96.863 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1135.877383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.877383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.855534 (E_RNA) where: Base-Base interactions energy: -798.121 where: short stacking energy: -304.473 Base-Backbone interact. energy: 0.693 local terms energy: -357.427538 where: bonds (distance) C4'-P energy: -77.270 bonds (distance) P-C4' energy: -77.824 flat angles C4'-P-C4' energy: -85.312 flat angles P-C4'-P energy: -55.064 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 18.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1151.364907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.364907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.993211 (E_RNA) where: Base-Base interactions energy: -808.794 where: short stacking energy: -308.394 Base-Backbone interact. energy: -2.285 local terms energy: -347.914946 where: bonds (distance) C4'-P energy: -78.251 bonds (distance) P-C4' energy: -63.372 flat angles C4'-P-C4' energy: -86.777 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -72.011 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1787.226443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.226443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.605861 (E_RNA) where: Base-Base interactions energy: -1246.292 where: short stacking energy: -496.144 Base-Backbone interact. energy: -1.594 local terms energy: -545.719313 where: bonds (distance) C4'-P energy: -101.670 bonds (distance) P-C4' energy: -108.149 flat angles C4'-P-C4' energy: -122.933 flat angles P-C4'-P energy: -68.726 tors. eta vs tors. theta energy: -144.241 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1750.360742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.360742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.758409 (E_RNA) where: Base-Base interactions energy: -1220.930 where: short stacking energy: -508.983 Base-Backbone interact. energy: 3.952 local terms energy: -534.780224 where: bonds (distance) C4'-P energy: -101.203 bonds (distance) P-C4' energy: -96.498 flat angles C4'-P-C4' energy: -113.471 flat angles P-C4'-P energy: -75.276 tors. eta vs tors. theta energy: -148.332 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1636.270497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.270497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.164994 (E_RNA) where: Base-Base interactions energy: -1144.012 where: short stacking energy: -479.621 Base-Backbone interact. energy: -0.533 local terms energy: -496.619982 where: bonds (distance) C4'-P energy: -96.893 bonds (distance) P-C4' energy: -90.730 flat angles C4'-P-C4' energy: -102.342 flat angles P-C4'-P energy: -62.289 tors. eta vs tors. theta energy: -144.365 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1551.980617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.980617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.877005 (E_RNA) where: Base-Base interactions energy: -1080.804 where: short stacking energy: -452.066 Base-Backbone interact. energy: 4.042 local terms energy: -478.115435 where: bonds (distance) C4'-P energy: -97.726 bonds (distance) P-C4' energy: -89.928 flat angles C4'-P-C4' energy: -102.584 flat angles P-C4'-P energy: -66.269 tors. eta vs tors. theta energy: -121.610 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1446.093922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.093922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.868950 (E_RNA) where: Base-Base interactions energy: -989.008 where: short stacking energy: -400.480 Base-Backbone interact. energy: -3.053 local terms energy: -456.807843 where: bonds (distance) C4'-P energy: -91.227 bonds (distance) P-C4' energy: -86.445 flat angles C4'-P-C4' energy: -107.427 flat angles P-C4'-P energy: -64.500 tors. eta vs tors. theta energy: -107.209 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1482.005933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.005933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.024256 (E_RNA) where: Base-Base interactions energy: -1026.838 where: short stacking energy: -410.321 Base-Backbone interact. energy: 1.002 local terms energy: -468.188298 where: bonds (distance) C4'-P energy: -80.609 bonds (distance) P-C4' energy: -97.093 flat angles C4'-P-C4' energy: -105.216 flat angles P-C4'-P energy: -63.965 tors. eta vs tors. theta energy: -121.306 Dist. restrs. and SS energy: 12.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1335.508654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.508654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.308289 (E_RNA) where: Base-Base interactions energy: -903.085 where: short stacking energy: -354.492 Base-Backbone interact. energy: 2.718 local terms energy: -455.941134 where: bonds (distance) C4'-P energy: -89.519 bonds (distance) P-C4' energy: -94.939 flat angles C4'-P-C4' energy: -106.472 flat angles P-C4'-P energy: -71.628 tors. eta vs tors. theta energy: -93.383 Dist. restrs. and SS energy: 20.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1332.061626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.061626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.463497 (E_RNA) where: Base-Base interactions energy: -909.168 where: short stacking energy: -339.335 Base-Backbone interact. energy: 1.338 local terms energy: -428.633179 where: bonds (distance) C4'-P energy: -83.433 bonds (distance) P-C4' energy: -96.026 flat angles C4'-P-C4' energy: -92.411 flat angles P-C4'-P energy: -71.376 tors. eta vs tors. theta energy: -85.387 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1210.297536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.297536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.633153 (E_RNA) where: Base-Base interactions energy: -867.239 where: short stacking energy: -343.640 Base-Backbone interact. energy: 1.059 local terms energy: -358.452878 where: bonds (distance) C4'-P energy: -82.633 bonds (distance) P-C4' energy: -80.902 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -53.319 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: 14.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1120.978549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.978549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.140340 (E_RNA) where: Base-Base interactions energy: -770.778 where: short stacking energy: -304.435 Base-Backbone interact. energy: -1.144 local terms energy: -370.218742 where: bonds (distance) C4'-P energy: -75.129 bonds (distance) P-C4' energy: -84.321 flat angles C4'-P-C4' energy: -91.371 flat angles P-C4'-P energy: -58.437 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: 21.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1758.318973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.318973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.922906 (E_RNA) where: Base-Base interactions energy: -1221.035 where: short stacking energy: -498.911 Base-Backbone interact. energy: 0.245 local terms energy: -543.133028 where: bonds (distance) C4'-P energy: -100.260 bonds (distance) P-C4' energy: -111.895 flat angles C4'-P-C4' energy: -125.997 flat angles P-C4'-P energy: -62.673 tors. eta vs tors. theta energy: -142.309 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1768.335027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.335027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.285472 (E_RNA) where: Base-Base interactions energy: -1238.360 where: short stacking energy: -527.913 Base-Backbone interact. energy: -2.488 local terms energy: -528.437412 where: bonds (distance) C4'-P energy: -97.433 bonds (distance) P-C4' energy: -95.254 flat angles C4'-P-C4' energy: -108.573 flat angles P-C4'-P energy: -77.191 tors. eta vs tors. theta energy: -149.986 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1664.606392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.606392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.941002 (E_RNA) where: Base-Base interactions energy: -1135.346 where: short stacking energy: -469.691 Base-Backbone interact. energy: -1.449 local terms energy: -533.145854 where: bonds (distance) C4'-P energy: -113.865 bonds (distance) P-C4' energy: -107.898 flat angles C4'-P-C4' energy: -111.006 flat angles P-C4'-P energy: -61.859 tors. eta vs tors. theta energy: -138.517 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1519.882635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.882635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.504881 (E_RNA) where: Base-Base interactions energy: -1062.784 where: short stacking energy: -450.914 Base-Backbone interact. energy: 0.161 local terms energy: -460.882348 where: bonds (distance) C4'-P energy: -83.406 bonds (distance) P-C4' energy: -94.183 flat angles C4'-P-C4' energy: -110.005 flat angles P-C4'-P energy: -61.835 tors. eta vs tors. theta energy: -111.454 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1460.087891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.087891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.947027 (E_RNA) where: Base-Base interactions energy: -1004.903 where: short stacking energy: -399.517 Base-Backbone interact. energy: -0.125 local terms energy: -457.919538 where: bonds (distance) C4'-P energy: -79.115 bonds (distance) P-C4' energy: -98.598 flat angles C4'-P-C4' energy: -102.758 flat angles P-C4'-P energy: -62.167 tors. eta vs tors. theta energy: -115.283 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1498.154925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.154925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.509368 (E_RNA) where: Base-Base interactions energy: -1029.451 where: short stacking energy: -415.047 Base-Backbone interact. energy: -2.654 local terms energy: -474.404384 where: bonds (distance) C4'-P energy: -79.590 bonds (distance) P-C4' energy: -99.225 flat angles C4'-P-C4' energy: -110.067 flat angles P-C4'-P energy: -77.546 tors. eta vs tors. theta energy: -107.977 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1375.850898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.850898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.326957 (E_RNA) where: Base-Base interactions energy: -966.800 where: short stacking energy: -394.255 Base-Backbone interact. energy: 0.437 local terms energy: -425.964616 where: bonds (distance) C4'-P energy: -90.210 bonds (distance) P-C4' energy: -87.580 flat angles C4'-P-C4' energy: -85.315 flat angles P-C4'-P energy: -62.341 tors. eta vs tors. theta energy: -100.519 Dist. restrs. and SS energy: 16.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1275.678831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.678831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.672564 (E_RNA) where: Base-Base interactions energy: -895.061 where: short stacking energy: -364.796 Base-Backbone interact. energy: 6.027 local terms energy: -393.638629 where: bonds (distance) C4'-P energy: -78.449 bonds (distance) P-C4' energy: -88.443 flat angles C4'-P-C4' energy: -82.037 flat angles P-C4'-P energy: -67.287 tors. eta vs tors. theta energy: -77.423 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1219.326659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.326659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.227408 (E_RNA) where: Base-Base interactions energy: -858.729 where: short stacking energy: -353.394 Base-Backbone interact. energy: 4.924 local terms energy: -379.421878 where: bonds (distance) C4'-P energy: -83.857 bonds (distance) P-C4' energy: -79.969 flat angles C4'-P-C4' energy: -84.560 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -77.821 Dist. restrs. and SS energy: 13.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1100.466405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.466405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.961501 (E_RNA) where: Base-Base interactions energy: -776.704 where: short stacking energy: -303.228 Base-Backbone interact. energy: 3.580 local terms energy: -343.837833 where: bonds (distance) C4'-P energy: -96.385 bonds (distance) P-C4' energy: -67.988 flat angles C4'-P-C4' energy: -82.534 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: 16.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1787.526615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.526615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.036214 (E_RNA) where: Base-Base interactions energy: -1232.033 where: short stacking energy: -531.313 Base-Backbone interact. energy: -0.500 local terms energy: -555.503139 where: bonds (distance) C4'-P energy: -108.856 bonds (distance) P-C4' energy: -105.451 flat angles C4'-P-C4' energy: -118.988 flat angles P-C4'-P energy: -74.585 tors. eta vs tors. theta energy: -147.623 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1772.514868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.514868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.708345 (E_RNA) where: Base-Base interactions energy: -1251.710 where: short stacking energy: -518.032 Base-Backbone interact. energy: -1.838 local terms energy: -526.160077 where: bonds (distance) C4'-P energy: -105.351 bonds (distance) P-C4' energy: -99.203 flat angles C4'-P-C4' energy: -105.017 flat angles P-C4'-P energy: -70.128 tors. eta vs tors. theta energy: -146.461 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1635.075657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.075657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.872493 (E_RNA) where: Base-Base interactions energy: -1121.467 where: short stacking energy: -480.179 Base-Backbone interact. energy: 0.190 local terms energy: -518.595107 where: bonds (distance) C4'-P energy: -98.125 bonds (distance) P-C4' energy: -103.722 flat angles C4'-P-C4' energy: -116.492 flat angles P-C4'-P energy: -67.206 tors. eta vs tors. theta energy: -133.050 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1564.986134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.986134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.073710 (E_RNA) where: Base-Base interactions energy: -1098.342 where: short stacking energy: -458.915 Base-Backbone interact. energy: -0.894 local terms energy: -469.837849 where: bonds (distance) C4'-P energy: -91.908 bonds (distance) P-C4' energy: -96.254 flat angles C4'-P-C4' energy: -102.045 flat angles P-C4'-P energy: -59.554 tors. eta vs tors. theta energy: -120.077 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1497.344746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.344746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.242986 (E_RNA) where: Base-Base interactions energy: -1054.788 where: short stacking energy: -420.293 Base-Backbone interact. energy: 0.765 local terms energy: -445.219357 where: bonds (distance) C4'-P energy: -96.120 bonds (distance) P-C4' energy: -80.407 flat angles C4'-P-C4' energy: -89.281 flat angles P-C4'-P energy: -68.642 tors. eta vs tors. theta energy: -110.769 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1461.102735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.102735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.568609 (E_RNA) where: Base-Base interactions energy: -1014.334 where: short stacking energy: -400.782 Base-Backbone interact. energy: -2.519 local terms energy: -455.715448 where: bonds (distance) C4'-P energy: -73.695 bonds (distance) P-C4' energy: -104.333 flat angles C4'-P-C4' energy: -99.420 flat angles P-C4'-P energy: -63.860 tors. eta vs tors. theta energy: -114.407 Dist. restrs. and SS energy: 11.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1321.609496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.609496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.059486 (E_RNA) where: Base-Base interactions energy: -915.025 where: short stacking energy: -382.496 Base-Backbone interact. energy: 1.155 local terms energy: -412.189058 where: bonds (distance) C4'-P energy: -84.495 bonds (distance) P-C4' energy: -93.521 flat angles C4'-P-C4' energy: -91.466 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -94.136 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1300.325493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.325493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.080383 (E_RNA) where: Base-Base interactions energy: -919.094 where: short stacking energy: -351.385 Base-Backbone interact. energy: 11.615 local terms energy: -405.601127 where: bonds (distance) C4'-P energy: -81.752 bonds (distance) P-C4' energy: -79.582 flat angles C4'-P-C4' energy: -97.397 flat angles P-C4'-P energy: -61.945 tors. eta vs tors. theta energy: -84.926 Dist. restrs. and SS energy: 12.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1227.412342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.412342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.176068 (E_RNA) where: Base-Base interactions energy: -858.334 where: short stacking energy: -328.661 Base-Backbone interact. energy: 5.916 local terms energy: -389.757965 where: bonds (distance) C4'-P energy: -71.720 bonds (distance) P-C4' energy: -91.488 flat angles C4'-P-C4' energy: -97.531 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -81.111 Dist. restrs. and SS energy: 14.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1101.678017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.678017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.635656 (E_RNA) where: Base-Base interactions energy: -770.044 where: short stacking energy: -315.989 Base-Backbone interact. energy: -2.046 local terms energy: -349.545694 where: bonds (distance) C4'-P energy: -82.408 bonds (distance) P-C4' energy: -71.253 flat angles C4'-P-C4' energy: -86.490 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 19.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1798.079078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.079078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.879611 (E_RNA) where: Base-Base interactions energy: -1260.986 where: short stacking energy: -535.079 Base-Backbone interact. energy: -2.786 local terms energy: -535.107301 where: bonds (distance) C4'-P energy: -95.807 bonds (distance) P-C4' energy: -104.544 flat angles C4'-P-C4' energy: -115.339 flat angles P-C4'-P energy: -62.549 tors. eta vs tors. theta energy: -156.869 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1748.458478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.458478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.328918 (E_RNA) where: Base-Base interactions energy: -1217.932 where: short stacking energy: -494.070 Base-Backbone interact. energy: -2.636 local terms energy: -534.760331 where: bonds (distance) C4'-P energy: -103.198 bonds (distance) P-C4' energy: -104.497 flat angles C4'-P-C4' energy: -106.639 flat angles P-C4'-P energy: -79.967 tors. eta vs tors. theta energy: -140.459 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1620.784692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.784692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.802319 (E_RNA) where: Base-Base interactions energy: -1106.214 where: short stacking energy: -470.814 Base-Backbone interact. energy: -4.157 local terms energy: -516.431201 where: bonds (distance) C4'-P energy: -103.065 bonds (distance) P-C4' energy: -90.180 flat angles C4'-P-C4' energy: -113.346 flat angles P-C4'-P energy: -64.258 tors. eta vs tors. theta energy: -145.582 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1536.207670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.207670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.285646 (E_RNA) where: Base-Base interactions energy: -1057.126 where: short stacking energy: -443.349 Base-Backbone interact. energy: 0.165 local terms energy: -483.324128 where: bonds (distance) C4'-P energy: -81.976 bonds (distance) P-C4' energy: -93.169 flat angles C4'-P-C4' energy: -120.517 flat angles P-C4'-P energy: -64.908 tors. eta vs tors. theta energy: -122.754 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1538.562897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.562897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.332471 (E_RNA) where: Base-Base interactions energy: -1061.647 where: short stacking energy: -431.549 Base-Backbone interact. energy: -0.473 local terms energy: -480.212833 where: bonds (distance) C4'-P energy: -96.936 bonds (distance) P-C4' energy: -94.741 flat angles C4'-P-C4' energy: -101.423 flat angles P-C4'-P energy: -57.671 tors. eta vs tors. theta energy: -129.442 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1448.595088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.595088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.231962 (E_RNA) where: Base-Base interactions energy: -1030.209 where: short stacking energy: -418.491 Base-Backbone interact. energy: 2.853 local terms energy: -423.876256 where: bonds (distance) C4'-P energy: -77.603 bonds (distance) P-C4' energy: -88.286 flat angles C4'-P-C4' energy: -85.053 flat angles P-C4'-P energy: -58.670 tors. eta vs tors. theta energy: -114.264 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1322.196236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.196236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.552249 (E_RNA) where: Base-Base interactions energy: -917.654 where: short stacking energy: -338.530 Base-Backbone interact. energy: 4.209 local terms energy: -413.106891 where: bonds (distance) C4'-P energy: -87.596 bonds (distance) P-C4' energy: -96.570 flat angles C4'-P-C4' energy: -90.007 flat angles P-C4'-P energy: -73.027 tors. eta vs tors. theta energy: -65.907 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1274.594370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.594370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.733903 (E_RNA) where: Base-Base interactions energy: -903.259 where: short stacking energy: -338.815 Base-Backbone interact. energy: 6.827 local terms energy: -383.301471 where: bonds (distance) C4'-P energy: -84.874 bonds (distance) P-C4' energy: -98.494 flat angles C4'-P-C4' energy: -93.409 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -62.385 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1169.515430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.515430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.597880 (E_RNA) where: Base-Base interactions energy: -815.696 where: short stacking energy: -301.241 Base-Backbone interact. energy: 1.429 local terms energy: -377.330924 where: bonds (distance) C4'-P energy: -79.153 bonds (distance) P-C4' energy: -98.280 flat angles C4'-P-C4' energy: -66.586 flat angles P-C4'-P energy: -55.810 tors. eta vs tors. theta energy: -77.501 Dist. restrs. and SS energy: 22.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1097.939933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.939933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.325489 (E_RNA) where: Base-Base interactions energy: -767.030 where: short stacking energy: -303.050 Base-Backbone interact. energy: -2.177 local terms energy: -340.119099 where: bonds (distance) C4'-P energy: -76.752 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -88.589 flat angles P-C4'-P energy: -55.223 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 11.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1786.502179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.502179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.164529 (E_RNA) where: Base-Base interactions energy: -1253.791 where: short stacking energy: -538.813 Base-Backbone interact. energy: -1.114 local terms energy: -538.259894 where: bonds (distance) C4'-P energy: -96.538 bonds (distance) P-C4' energy: -106.922 flat angles C4'-P-C4' energy: -113.690 flat angles P-C4'-P energy: -75.757 tors. eta vs tors. theta energy: -145.352 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1762.430790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.430790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.116117 (E_RNA) where: Base-Base interactions energy: -1227.133 where: short stacking energy: -511.430 Base-Backbone interact. energy: -2.717 local terms energy: -533.266200 where: bonds (distance) C4'-P energy: -95.146 bonds (distance) P-C4' energy: -101.866 flat angles C4'-P-C4' energy: -112.903 flat angles P-C4'-P energy: -78.837 tors. eta vs tors. theta energy: -144.514 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1609.577721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.577721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.870831 (E_RNA) where: Base-Base interactions energy: -1129.958 where: short stacking energy: -475.421 Base-Backbone interact. energy: -1.866 local terms energy: -480.046153 where: bonds (distance) C4'-P energy: -96.147 bonds (distance) P-C4' energy: -89.463 flat angles C4'-P-C4' energy: -105.983 flat angles P-C4'-P energy: -62.580 tors. eta vs tors. theta energy: -125.873 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1604.708926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.708926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.942752 (E_RNA) where: Base-Base interactions energy: -1091.235 where: short stacking energy: -450.933 Base-Backbone interact. energy: -3.798 local terms energy: -514.910316 where: bonds (distance) C4'-P energy: -107.616 bonds (distance) P-C4' energy: -113.240 flat angles C4'-P-C4' energy: -115.346 flat angles P-C4'-P energy: -48.991 tors. eta vs tors. theta energy: -129.717 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1509.170919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.170919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.658263 (E_RNA) where: Base-Base interactions energy: -1055.070 where: short stacking energy: -431.862 Base-Backbone interact. energy: 2.184 local terms energy: -459.772172 where: bonds (distance) C4'-P energy: -93.275 bonds (distance) P-C4' energy: -90.266 flat angles C4'-P-C4' energy: -91.293 flat angles P-C4'-P energy: -75.056 tors. eta vs tors. theta energy: -109.883 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1472.893491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.893491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.221639 (E_RNA) where: Base-Base interactions energy: -1006.497 where: short stacking energy: -404.040 Base-Backbone interact. energy: 0.192 local terms energy: -468.917432 where: bonds (distance) C4'-P energy: -94.299 bonds (distance) P-C4' energy: -91.352 flat angles C4'-P-C4' energy: -104.808 flat angles P-C4'-P energy: -63.232 tors. eta vs tors. theta energy: -115.227 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1405.224512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.224512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.003888 (E_RNA) where: Base-Base interactions energy: -972.744 where: short stacking energy: -412.580 Base-Backbone interact. energy: -1.713 local terms energy: -433.546726 where: bonds (distance) C4'-P energy: -89.700 bonds (distance) P-C4' energy: -92.587 flat angles C4'-P-C4' energy: -104.409 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -99.463 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1298.366975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.366975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.176253 (E_RNA) where: Base-Base interactions energy: -924.980 where: short stacking energy: -357.995 Base-Backbone interact. energy: 0.373 local terms energy: -386.568981 where: bonds (distance) C4'-P energy: -73.542 bonds (distance) P-C4' energy: -86.914 flat angles C4'-P-C4' energy: -91.836 flat angles P-C4'-P energy: -56.297 tors. eta vs tors. theta energy: -77.980 Dist. restrs. and SS energy: 12.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1197.864786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.864786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.738155 (E_RNA) where: Base-Base interactions energy: -849.667 where: short stacking energy: -313.493 Base-Backbone interact. energy: -3.803 local terms energy: -358.268010 where: bonds (distance) C4'-P energy: -70.177 bonds (distance) P-C4' energy: -88.876 flat angles C4'-P-C4' energy: -82.800 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: 13.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1141.273410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.273410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.025625 (E_RNA) where: Base-Base interactions energy: -797.804 where: short stacking energy: -312.168 Base-Backbone interact. energy: 0.974 local terms energy: -352.194687 where: bonds (distance) C4'-P energy: -84.296 bonds (distance) P-C4' energy: -69.262 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -64.451 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1782.797278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.797278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.053478 (E_RNA) where: Base-Base interactions energy: -1225.143 where: short stacking energy: -517.666 Base-Backbone interact. energy: 0.109 local terms energy: -564.019824 where: bonds (distance) C4'-P energy: -100.506 bonds (distance) P-C4' energy: -106.713 flat angles C4'-P-C4' energy: -122.466 flat angles P-C4'-P energy: -80.079 tors. eta vs tors. theta energy: -154.255 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1750.891752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.891752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.742254 (E_RNA) where: Base-Base interactions energy: -1220.681 where: short stacking energy: -533.545 Base-Backbone interact. energy: 1.624 local terms energy: -532.685285 where: bonds (distance) C4'-P energy: -89.954 bonds (distance) P-C4' energy: -97.377 flat angles C4'-P-C4' energy: -113.907 flat angles P-C4'-P energy: -82.252 tors. eta vs tors. theta energy: -149.195 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1596.574042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.574042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.060481 (E_RNA) where: Base-Base interactions energy: -1103.041 where: short stacking energy: -454.825 Base-Backbone interact. energy: -0.928 local terms energy: -495.091619 where: bonds (distance) C4'-P energy: -90.281 bonds (distance) P-C4' energy: -112.733 flat angles C4'-P-C4' energy: -109.840 flat angles P-C4'-P energy: -64.815 tors. eta vs tors. theta energy: -117.423 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1587.720396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.720396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.166977 (E_RNA) where: Base-Base interactions energy: -1101.178 where: short stacking energy: -452.531 Base-Backbone interact. energy: -2.027 local terms energy: -490.962271 where: bonds (distance) C4'-P energy: -86.617 bonds (distance) P-C4' energy: -100.984 flat angles C4'-P-C4' energy: -106.307 flat angles P-C4'-P energy: -62.266 tors. eta vs tors. theta energy: -134.788 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1568.189939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.189939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.874565 (E_RNA) where: Base-Base interactions energy: -1079.381 where: short stacking energy: -448.633 Base-Backbone interact. energy: 1.080 local terms energy: -492.573751 where: bonds (distance) C4'-P energy: -85.927 bonds (distance) P-C4' energy: -112.196 flat angles C4'-P-C4' energy: -105.291 flat angles P-C4'-P energy: -70.096 tors. eta vs tors. theta energy: -119.064 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1450.974439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.974439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.361396 (E_RNA) where: Base-Base interactions energy: -989.964 where: short stacking energy: -394.304 Base-Backbone interact. energy: 4.829 local terms energy: -468.226402 where: bonds (distance) C4'-P energy: -89.640 bonds (distance) P-C4' energy: -101.926 flat angles C4'-P-C4' energy: -99.934 flat angles P-C4'-P energy: -66.120 tors. eta vs tors. theta energy: -110.606 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1375.226754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.226754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.688152 (E_RNA) where: Base-Base interactions energy: -954.150 where: short stacking energy: -380.764 Base-Backbone interact. energy: -0.897 local terms energy: -423.641760 where: bonds (distance) C4'-P energy: -81.843 bonds (distance) P-C4' energy: -84.261 flat angles C4'-P-C4' energy: -100.443 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -103.771 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1277.836428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.836428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.905298 (E_RNA) where: Base-Base interactions energy: -908.156 where: short stacking energy: -358.011 Base-Backbone interact. energy: -0.825 local terms energy: -379.923547 where: bonds (distance) C4'-P energy: -80.129 bonds (distance) P-C4' energy: -87.441 flat angles C4'-P-C4' energy: -80.542 flat angles P-C4'-P energy: -56.592 tors. eta vs tors. theta energy: -75.220 Dist. restrs. and SS energy: 11.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1177.533651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.533651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.383927 (E_RNA) where: Base-Base interactions energy: -823.896 where: short stacking energy: -321.656 Base-Backbone interact. energy: 4.482 local terms energy: -369.970452 where: bonds (distance) C4'-P energy: -76.219 bonds (distance) P-C4' energy: -81.373 flat angles C4'-P-C4' energy: -95.463 flat angles P-C4'-P energy: -52.917 tors. eta vs tors. theta energy: -63.998 Dist. restrs. and SS energy: 11.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1145.450079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.450079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.180109 (E_RNA) where: Base-Base interactions energy: -772.197 where: short stacking energy: -298.905 Base-Backbone interact. energy: -1.269 local terms energy: -379.714337 where: bonds (distance) C4'-P energy: -93.770 bonds (distance) P-C4' energy: -79.041 flat angles C4'-P-C4' energy: -99.041 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -64.722 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1792.415570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.415570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.938981 (E_RNA) where: Base-Base interactions energy: -1241.279 where: short stacking energy: -546.409 Base-Backbone interact. energy: -3.116 local terms energy: -548.544656 where: bonds (distance) C4'-P energy: -100.787 bonds (distance) P-C4' energy: -101.847 flat angles C4'-P-C4' energy: -118.330 flat angles P-C4'-P energy: -72.707 tors. eta vs tors. theta energy: -154.873 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1751.784916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.784916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.970425 (E_RNA) where: Base-Base interactions energy: -1216.987 where: short stacking energy: -520.252 Base-Backbone interact. energy: -0.788 local terms energy: -542.194942 where: bonds (distance) C4'-P energy: -94.380 bonds (distance) P-C4' energy: -100.642 flat angles C4'-P-C4' energy: -120.101 flat angles P-C4'-P energy: -83.774 tors. eta vs tors. theta energy: -143.298 Dist. restrs. and SS energy: 8.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1627.572647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.572647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.110762 (E_RNA) where: Base-Base interactions energy: -1123.338 where: short stacking energy: -480.132 Base-Backbone interact. energy: 0.493 local terms energy: -511.266455 where: bonds (distance) C4'-P energy: -97.670 bonds (distance) P-C4' energy: -97.003 flat angles C4'-P-C4' energy: -115.488 flat angles P-C4'-P energy: -60.998 tors. eta vs tors. theta energy: -140.107 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1561.340163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.340163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.092183 (E_RNA) where: Base-Base interactions energy: -1081.938 where: short stacking energy: -448.392 Base-Backbone interact. energy: -0.815 local terms energy: -481.339108 where: bonds (distance) C4'-P energy: -99.500 bonds (distance) P-C4' energy: -91.012 flat angles C4'-P-C4' energy: -105.089 flat angles P-C4'-P energy: -73.392 tors. eta vs tors. theta energy: -112.346 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1513.162145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.162145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.870047 (E_RNA) where: Base-Base interactions energy: -1027.690 where: short stacking energy: -433.272 Base-Backbone interact. energy: -2.438 local terms energy: -487.741784 where: bonds (distance) C4'-P energy: -90.311 bonds (distance) P-C4' energy: -86.450 flat angles C4'-P-C4' energy: -111.326 flat angles P-C4'-P energy: -78.676 tors. eta vs tors. theta energy: -120.979 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1438.294302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.294302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.129624 (E_RNA) where: Base-Base interactions energy: -994.681 where: short stacking energy: -402.506 Base-Backbone interact. energy: 3.663 local terms energy: -450.111615 where: bonds (distance) C4'-P energy: -86.232 bonds (distance) P-C4' energy: -93.153 flat angles C4'-P-C4' energy: -100.394 flat angles P-C4'-P energy: -64.460 tors. eta vs tors. theta energy: -105.873 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1344.871815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.871815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.546968 (E_RNA) where: Base-Base interactions energy: -929.698 where: short stacking energy: -395.281 Base-Backbone interact. energy: 0.831 local terms energy: -420.680623 where: bonds (distance) C4'-P energy: -84.500 bonds (distance) P-C4' energy: -86.476 flat angles C4'-P-C4' energy: -94.078 flat angles P-C4'-P energy: -64.266 tors. eta vs tors. theta energy: -91.361 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1302.949294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.949294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.140390 (E_RNA) where: Base-Base interactions energy: -913.069 where: short stacking energy: -361.208 Base-Backbone interact. energy: -2.113 local terms energy: -397.958552 where: bonds (distance) C4'-P energy: -55.582 bonds (distance) P-C4' energy: -92.086 flat angles C4'-P-C4' energy: -88.191 flat angles P-C4'-P energy: -71.236 tors. eta vs tors. theta energy: -90.864 Dist. restrs. and SS energy: 10.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1193.485691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.485691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.184171 (E_RNA) where: Base-Base interactions energy: -832.187 where: short stacking energy: -330.012 Base-Backbone interact. energy: 1.295 local terms energy: -373.292918 where: bonds (distance) C4'-P energy: -59.795 bonds (distance) P-C4' energy: -98.607 flat angles C4'-P-C4' energy: -91.708 flat angles P-C4'-P energy: -54.854 tors. eta vs tors. theta energy: -68.330 Dist. restrs. and SS energy: 10.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1164.665274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.665274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.603094 (E_RNA) where: Base-Base interactions energy: -801.380 where: short stacking energy: -318.356 Base-Backbone interact. energy: 5.039 local terms energy: -377.262000 where: bonds (distance) C4'-P energy: -77.982 bonds (distance) P-C4' energy: -84.287 flat angles C4'-P-C4' energy: -84.835 flat angles P-C4'-P energy: -53.058 tors. eta vs tors. theta energy: -77.099 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1790.896111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.896111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.006471 (E_RNA) where: Base-Base interactions energy: -1242.325 where: short stacking energy: -547.249 Base-Backbone interact. energy: -1.733 local terms energy: -547.949153 where: bonds (distance) C4'-P energy: -93.507 bonds (distance) P-C4' energy: -99.259 flat angles C4'-P-C4' energy: -111.824 flat angles P-C4'-P energy: -81.997 tors. eta vs tors. theta energy: -161.361 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1714.530798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.530798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.658229 (E_RNA) where: Base-Base interactions energy: -1194.424 where: short stacking energy: -486.137 Base-Backbone interact. energy: -1.324 local terms energy: -526.909676 where: bonds (distance) C4'-P energy: -105.308 bonds (distance) P-C4' energy: -103.513 flat angles C4'-P-C4' energy: -100.227 flat angles P-C4'-P energy: -74.618 tors. eta vs tors. theta energy: -143.244 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1609.633904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.633904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.604187 (E_RNA) where: Base-Base interactions energy: -1110.237 where: short stacking energy: -462.117 Base-Backbone interact. energy: -3.346 local terms energy: -504.021254 where: bonds (distance) C4'-P energy: -110.911 bonds (distance) P-C4' energy: -95.349 flat angles C4'-P-C4' energy: -105.365 flat angles P-C4'-P energy: -61.954 tors. eta vs tors. theta energy: -130.442 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1536.793352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.793352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.783637 (E_RNA) where: Base-Base interactions energy: -1055.382 where: short stacking energy: -438.087 Base-Backbone interact. energy: 1.808 local terms energy: -485.209719 where: bonds (distance) C4'-P energy: -87.744 bonds (distance) P-C4' energy: -94.314 flat angles C4'-P-C4' energy: -106.084 flat angles P-C4'-P energy: -69.980 tors. eta vs tors. theta energy: -127.088 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1515.161641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.161641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.466602 (E_RNA) where: Base-Base interactions energy: -1059.279 where: short stacking energy: -433.264 Base-Backbone interact. energy: 2.137 local terms energy: -461.324507 where: bonds (distance) C4'-P energy: -95.919 bonds (distance) P-C4' energy: -93.166 flat angles C4'-P-C4' energy: -96.589 flat angles P-C4'-P energy: -54.430 tors. eta vs tors. theta energy: -121.221 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1438.685925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.685925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.620498 (E_RNA) where: Base-Base interactions energy: -994.084 where: short stacking energy: -382.110 Base-Backbone interact. energy: 0.369 local terms energy: -446.905105 where: bonds (distance) C4'-P energy: -87.079 bonds (distance) P-C4' energy: -79.099 flat angles C4'-P-C4' energy: -95.557 flat angles P-C4'-P energy: -78.129 tors. eta vs tors. theta energy: -107.041 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1376.928814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.928814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.598039 (E_RNA) where: Base-Base interactions energy: -970.949 where: short stacking energy: -407.217 Base-Backbone interact. energy: 5.484 local terms energy: -418.132913 where: bonds (distance) C4'-P energy: -69.323 bonds (distance) P-C4' energy: -90.218 flat angles C4'-P-C4' energy: -93.650 flat angles P-C4'-P energy: -57.192 tors. eta vs tors. theta energy: -107.749 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1279.161601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.161601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.258551 (E_RNA) where: Base-Base interactions energy: -888.307 where: short stacking energy: -348.348 Base-Backbone interact. energy: 3.015 local terms energy: -405.967002 where: bonds (distance) C4'-P energy: -82.574 bonds (distance) P-C4' energy: -90.843 flat angles C4'-P-C4' energy: -93.306 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -85.259 Dist. restrs. and SS energy: 12.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1202.690791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.690791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.762453 (E_RNA) where: Base-Base interactions energy: -845.857 where: short stacking energy: -306.834 Base-Backbone interact. energy: 2.078 local terms energy: -369.982619 where: bonds (distance) C4'-P energy: -84.857 bonds (distance) P-C4' energy: -94.410 flat angles C4'-P-C4' energy: -73.099 flat angles P-C4'-P energy: -51.005 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: 11.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1172.207085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.207085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.822234 (E_RNA) where: Base-Base interactions energy: -810.606 where: short stacking energy: -312.303 Base-Backbone interact. energy: 5.442 local terms energy: -375.658417 where: bonds (distance) C4'-P energy: -88.405 bonds (distance) P-C4' energy: -65.069 flat angles C4'-P-C4' energy: -84.752 flat angles P-C4'-P energy: -62.465 tors. eta vs tors. theta energy: -74.968 Dist. restrs. and SS energy: 8.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1773.657975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.657975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.285250 (E_RNA) where: Base-Base interactions energy: -1245.195 where: short stacking energy: -531.745 Base-Backbone interact. energy: -1.246 local terms energy: -527.843751 where: bonds (distance) C4'-P energy: -101.043 bonds (distance) P-C4' energy: -85.109 flat angles C4'-P-C4' energy: -109.136 flat angles P-C4'-P energy: -79.710 tors. eta vs tors. theta energy: -152.847 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1714.438521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.438521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.648246 (E_RNA) where: Base-Base interactions energy: -1185.976 where: short stacking energy: -477.984 Base-Backbone interact. energy: 1.393 local terms energy: -535.065745 where: bonds (distance) C4'-P energy: -89.160 bonds (distance) P-C4' energy: -104.847 flat angles C4'-P-C4' energy: -113.282 flat angles P-C4'-P energy: -81.497 tors. eta vs tors. theta energy: -146.281 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1635.099152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.099152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.213066 (E_RNA) where: Base-Base interactions energy: -1141.900 where: short stacking energy: -489.229 Base-Backbone interact. energy: 2.657 local terms energy: -501.969398 where: bonds (distance) C4'-P energy: -84.458 bonds (distance) P-C4' energy: -95.221 flat angles C4'-P-C4' energy: -109.360 flat angles P-C4'-P energy: -67.312 tors. eta vs tors. theta energy: -145.617 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1573.914795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.914795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.732553 (E_RNA) where: Base-Base interactions energy: -1091.450 where: short stacking energy: -459.831 Base-Backbone interact. energy: -1.862 local terms energy: -483.420803 where: bonds (distance) C4'-P energy: -84.278 bonds (distance) P-C4' energy: -89.286 flat angles C4'-P-C4' energy: -109.033 flat angles P-C4'-P energy: -68.575 tors. eta vs tors. theta energy: -132.248 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1558.388479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.388479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.800405 (E_RNA) where: Base-Base interactions energy: -1090.646 where: short stacking energy: -451.808 Base-Backbone interact. energy: 3.644 local terms energy: -476.797750 where: bonds (distance) C4'-P energy: -76.563 bonds (distance) P-C4' energy: -88.191 flat angles C4'-P-C4' energy: -103.959 flat angles P-C4'-P energy: -79.385 tors. eta vs tors. theta energy: -128.701 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1431.239470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.239470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.347978 (E_RNA) where: Base-Base interactions energy: -947.603 where: short stacking energy: -374.716 Base-Backbone interact. energy: 4.169 local terms energy: -492.913909 where: bonds (distance) C4'-P energy: -91.707 bonds (distance) P-C4' energy: -115.807 flat angles C4'-P-C4' energy: -112.391 flat angles P-C4'-P energy: -64.517 tors. eta vs tors. theta energy: -108.492 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1382.604732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.604732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.172365 (E_RNA) where: Base-Base interactions energy: -967.605 where: short stacking energy: -381.367 Base-Backbone interact. energy: 2.312 local terms energy: -420.879362 where: bonds (distance) C4'-P energy: -90.505 bonds (distance) P-C4' energy: -92.747 flat angles C4'-P-C4' energy: -93.569 flat angles P-C4'-P energy: -47.489 tors. eta vs tors. theta energy: -96.570 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1304.208559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.208559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.021744 (E_RNA) where: Base-Base interactions energy: -935.108 where: short stacking energy: -371.774 Base-Backbone interact. energy: 0.823 local terms energy: -384.736378 where: bonds (distance) C4'-P energy: -77.492 bonds (distance) P-C4' energy: -78.955 flat angles C4'-P-C4' energy: -77.439 flat angles P-C4'-P energy: -61.048 tors. eta vs tors. theta energy: -89.802 Dist. restrs. and SS energy: 14.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1185.923808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.923808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.409784 (E_RNA) where: Base-Base interactions energy: -849.485 where: short stacking energy: -335.108 Base-Backbone interact. energy: -2.132 local terms energy: -343.792265 where: bonds (distance) C4'-P energy: -61.079 bonds (distance) P-C4' energy: -66.497 flat angles C4'-P-C4' energy: -88.794 flat angles P-C4'-P energy: -50.232 tors. eta vs tors. theta energy: -77.190 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1150.757093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.757093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.850095 (E_RNA) where: Base-Base interactions energy: -782.762 where: short stacking energy: -300.004 Base-Backbone interact. energy: 0.494 local terms energy: -373.581527 where: bonds (distance) C4'-P energy: -86.744 bonds (distance) P-C4' energy: -76.112 flat angles C4'-P-C4' energy: -98.398 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -68.913 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1793.012647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.012647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.971334 (E_RNA) where: Base-Base interactions energy: -1225.086 where: short stacking energy: -529.853 Base-Backbone interact. energy: -1.724 local terms energy: -567.161564 where: bonds (distance) C4'-P energy: -95.158 bonds (distance) P-C4' energy: -108.492 flat angles C4'-P-C4' energy: -120.949 flat angles P-C4'-P energy: -82.287 tors. eta vs tors. theta energy: -160.277 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1714.787115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.787115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.654867 (E_RNA) where: Base-Base interactions energy: -1207.931 where: short stacking energy: -509.887 Base-Backbone interact. energy: -2.783 local terms energy: -507.940818 where: bonds (distance) C4'-P energy: -79.705 bonds (distance) P-C4' energy: -105.955 flat angles C4'-P-C4' energy: -119.009 flat angles P-C4'-P energy: -64.369 tors. eta vs tors. theta energy: -138.902 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1639.793739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.793739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.109293 (E_RNA) where: Base-Base interactions energy: -1109.611 where: short stacking energy: -460.646 Base-Backbone interact. energy: -0.326 local terms energy: -539.172537 where: bonds (distance) C4'-P energy: -93.591 bonds (distance) P-C4' energy: -112.036 flat angles C4'-P-C4' energy: -120.336 flat angles P-C4'-P energy: -75.104 tors. eta vs tors. theta energy: -138.106 Dist. restrs. and SS energy: 9.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1568.316753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.316753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.250771 (E_RNA) where: Base-Base interactions energy: -1092.006 where: short stacking energy: -454.977 Base-Backbone interact. energy: 1.377 local terms energy: -480.621926 where: bonds (distance) C4'-P energy: -86.310 bonds (distance) P-C4' energy: -92.880 flat angles C4'-P-C4' energy: -99.828 flat angles P-C4'-P energy: -79.376 tors. eta vs tors. theta energy: -122.227 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1523.900271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.900271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.691398 (E_RNA) where: Base-Base interactions energy: -1049.060 where: short stacking energy: -448.199 Base-Backbone interact. energy: -3.195 local terms energy: -473.436359 where: bonds (distance) C4'-P energy: -93.009 bonds (distance) P-C4' energy: -90.450 flat angles C4'-P-C4' energy: -106.462 flat angles P-C4'-P energy: -52.381 tors. eta vs tors. theta energy: -131.134 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1416.092007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.092007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.577473 (E_RNA) where: Base-Base interactions energy: -945.944 where: short stacking energy: -363.244 Base-Backbone interact. energy: 2.768 local terms energy: -476.402002 where: bonds (distance) C4'-P energy: -105.719 bonds (distance) P-C4' energy: -103.827 flat angles C4'-P-C4' energy: -99.329 flat angles P-C4'-P energy: -65.106 tors. eta vs tors. theta energy: -102.421 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1382.264790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.264790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.967956 (E_RNA) where: Base-Base interactions energy: -937.280 where: short stacking energy: -364.972 Base-Backbone interact. energy: -5.199 local terms energy: -444.489628 where: bonds (distance) C4'-P energy: -90.104 bonds (distance) P-C4' energy: -93.334 flat angles C4'-P-C4' energy: -110.021 flat angles P-C4'-P energy: -49.798 tors. eta vs tors. theta energy: -101.233 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1299.722060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.722060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.353284 (E_RNA) where: Base-Base interactions energy: -919.843 where: short stacking energy: -367.618 Base-Backbone interact. energy: 10.642 local terms energy: -405.152057 where: bonds (distance) C4'-P energy: -89.117 bonds (distance) P-C4' energy: -78.015 flat angles C4'-P-C4' energy: -94.055 flat angles P-C4'-P energy: -62.442 tors. eta vs tors. theta energy: -81.523 Dist. restrs. and SS energy: 14.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1144.051137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.051137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.792010 (E_RNA) where: Base-Base interactions energy: -798.181 where: short stacking energy: -314.204 Base-Backbone interact. energy: -4.758 local terms energy: -358.853003 where: bonds (distance) C4'-P energy: -94.544 bonds (distance) P-C4' energy: -82.671 flat angles C4'-P-C4' energy: -79.356 flat angles P-C4'-P energy: -54.789 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 17.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1146.760896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.760896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.986749 (E_RNA) where: Base-Base interactions energy: -789.453 where: short stacking energy: -319.869 Base-Backbone interact. energy: -1.238 local terms energy: -369.295272 where: bonds (distance) C4'-P energy: -84.085 bonds (distance) P-C4' energy: -72.161 flat angles C4'-P-C4' energy: -83.154 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -84.192 Dist. restrs. and SS energy: 13.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1782.578122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.578122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.474690 (E_RNA) where: Base-Base interactions energy: -1230.496 where: short stacking energy: -511.476 Base-Backbone interact. energy: 1.406 local terms energy: -554.384724 where: bonds (distance) C4'-P energy: -110.449 bonds (distance) P-C4' energy: -93.384 flat angles C4'-P-C4' energy: -119.470 flat angles P-C4'-P energy: -78.165 tors. eta vs tors. theta energy: -152.917 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1702.880233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.880233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.099621 (E_RNA) where: Base-Base interactions energy: -1166.891 where: short stacking energy: -516.616 Base-Backbone interact. energy: 0.673 local terms energy: -540.881623 where: bonds (distance) C4'-P energy: -104.877 bonds (distance) P-C4' energy: -96.442 flat angles C4'-P-C4' energy: -111.693 flat angles P-C4'-P energy: -77.754 tors. eta vs tors. theta energy: -150.116 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1643.594731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.594731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.200720 (E_RNA) where: Base-Base interactions energy: -1135.715 where: short stacking energy: -468.893 Base-Backbone interact. energy: -1.500 local terms energy: -514.985713 where: bonds (distance) C4'-P energy: -96.513 bonds (distance) P-C4' energy: -98.794 flat angles C4'-P-C4' energy: -104.838 flat angles P-C4'-P energy: -67.398 tors. eta vs tors. theta energy: -147.443 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1565.596267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.596267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.264034 (E_RNA) where: Base-Base interactions energy: -1075.408 where: short stacking energy: -441.097 Base-Backbone interact. energy: -0.922 local terms energy: -490.933764 where: bonds (distance) C4'-P energy: -94.318 bonds (distance) P-C4' energy: -100.090 flat angles C4'-P-C4' energy: -112.110 flat angles P-C4'-P energy: -65.576 tors. eta vs tors. theta energy: -118.840 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1496.295482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.295482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.194096 (E_RNA) where: Base-Base interactions energy: -1039.609 where: short stacking energy: -427.597 Base-Backbone interact. energy: -1.013 local terms energy: -457.571908 where: bonds (distance) C4'-P energy: -86.849 bonds (distance) P-C4' energy: -97.703 flat angles C4'-P-C4' energy: -94.484 flat angles P-C4'-P energy: -60.745 tors. eta vs tors. theta energy: -117.790 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1431.404881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.404881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.485453 (E_RNA) where: Base-Base interactions energy: -1003.142 where: short stacking energy: -392.308 Base-Backbone interact. energy: -0.019 local terms energy: -435.323958 where: bonds (distance) C4'-P energy: -85.526 bonds (distance) P-C4' energy: -96.516 flat angles C4'-P-C4' energy: -90.901 flat angles P-C4'-P energy: -61.082 tors. eta vs tors. theta energy: -101.299 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1338.734491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.734491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.482698 (E_RNA) where: Base-Base interactions energy: -941.136 where: short stacking energy: -379.134 Base-Backbone interact. energy: 1.065 local terms energy: -419.411461 where: bonds (distance) C4'-P energy: -71.973 bonds (distance) P-C4' energy: -112.779 flat angles C4'-P-C4' energy: -86.669 flat angles P-C4'-P energy: -57.661 tors. eta vs tors. theta energy: -90.329 Dist. restrs. and SS energy: 20.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1363.374921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.374921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.597798 (E_RNA) where: Base-Base interactions energy: -962.676 where: short stacking energy: -370.588 Base-Backbone interact. energy: -1.249 local terms energy: -404.672980 where: bonds (distance) C4'-P energy: -77.001 bonds (distance) P-C4' energy: -90.924 flat angles C4'-P-C4' energy: -85.440 flat angles P-C4'-P energy: -57.502 tors. eta vs tors. theta energy: -93.806 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1266.121303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.121303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.319316 (E_RNA) where: Base-Base interactions energy: -881.489 where: short stacking energy: -367.610 Base-Backbone interact. energy: -1.308 local terms energy: -390.521791 where: bonds (distance) C4'-P energy: -71.398 bonds (distance) P-C4' energy: -78.344 flat angles C4'-P-C4' energy: -89.788 flat angles P-C4'-P energy: -55.597 tors. eta vs tors. theta energy: -95.394 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1157.892025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.892025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.000067 (E_RNA) where: Base-Base interactions energy: -802.716 where: short stacking energy: -306.399 Base-Backbone interact. energy: 0.532 local terms energy: -365.815666 where: bonds (distance) C4'-P energy: -81.383 bonds (distance) P-C4' energy: -74.708 flat angles C4'-P-C4' energy: -89.778 flat angles P-C4'-P energy: -55.118 tors. eta vs tors. theta energy: -64.828 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1786.745572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.745572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.495844 (E_RNA) where: Base-Base interactions energy: -1235.899 where: short stacking energy: -535.844 Base-Backbone interact. energy: -2.763 local terms energy: -548.834418 where: bonds (distance) C4'-P energy: -97.302 bonds (distance) P-C4' energy: -101.130 flat angles C4'-P-C4' energy: -112.097 flat angles P-C4'-P energy: -80.722 tors. eta vs tors. theta energy: -157.583 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1703.913293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.913293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.623535 (E_RNA) where: Base-Base interactions energy: -1175.217 where: short stacking energy: -489.590 Base-Backbone interact. energy: -3.373 local terms energy: -528.033815 where: bonds (distance) C4'-P energy: -95.227 bonds (distance) P-C4' energy: -110.031 flat angles C4'-P-C4' energy: -103.937 flat angles P-C4'-P energy: -83.073 tors. eta vs tors. theta energy: -135.767 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1650.841549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.841549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.390028 (E_RNA) where: Base-Base interactions energy: -1140.372 where: short stacking energy: -486.070 Base-Backbone interact. energy: -3.084 local terms energy: -514.933755 where: bonds (distance) C4'-P energy: -102.649 bonds (distance) P-C4' energy: -99.820 flat angles C4'-P-C4' energy: -111.344 flat angles P-C4'-P energy: -56.330 tors. eta vs tors. theta energy: -144.791 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1596.941544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.941544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.610267 (E_RNA) where: Base-Base interactions energy: -1100.824 where: short stacking energy: -443.252 Base-Backbone interact. energy: -0.618 local terms energy: -497.168405 where: bonds (distance) C4'-P energy: -87.585 bonds (distance) P-C4' energy: -97.498 flat angles C4'-P-C4' energy: -109.480 flat angles P-C4'-P energy: -74.042 tors. eta vs tors. theta energy: -128.563 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1519.403924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.403924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.053107 (E_RNA) where: Base-Base interactions energy: -1057.844 where: short stacking energy: -434.025 Base-Backbone interact. energy: 1.521 local terms energy: -466.730119 where: bonds (distance) C4'-P energy: -81.848 bonds (distance) P-C4' energy: -87.962 flat angles C4'-P-C4' energy: -99.517 flat angles P-C4'-P energy: -77.796 tors. eta vs tors. theta energy: -119.606 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1457.384974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.384974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.438901 (E_RNA) where: Base-Base interactions energy: -1009.294 where: short stacking energy: -411.553 Base-Backbone interact. energy: 0.486 local terms energy: -456.630832 where: bonds (distance) C4'-P energy: -79.319 bonds (distance) P-C4' energy: -104.550 flat angles C4'-P-C4' energy: -102.769 flat angles P-C4'-P energy: -57.070 tors. eta vs tors. theta energy: -112.923 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1332.727493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.727493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.919185 (E_RNA) where: Base-Base interactions energy: -944.080 where: short stacking energy: -371.476 Base-Backbone interact. energy: 0.082 local terms energy: -406.920938 where: bonds (distance) C4'-P energy: -86.475 bonds (distance) P-C4' energy: -86.784 flat angles C4'-P-C4' energy: -89.059 flat angles P-C4'-P energy: -55.079 tors. eta vs tors. theta energy: -89.524 Dist. restrs. and SS energy: 18.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1353.128060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.128060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.477663 (E_RNA) where: Base-Base interactions energy: -944.074 where: short stacking energy: -376.723 Base-Backbone interact. energy: -1.806 local terms energy: -411.597684 where: bonds (distance) C4'-P energy: -76.374 bonds (distance) P-C4' energy: -84.682 flat angles C4'-P-C4' energy: -113.943 flat angles P-C4'-P energy: -57.351 tors. eta vs tors. theta energy: -79.248 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1224.787154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.787154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.757528 (E_RNA) where: Base-Base interactions energy: -861.981 where: short stacking energy: -346.274 Base-Backbone interact. energy: 9.364 local terms energy: -382.140217 where: bonds (distance) C4'-P energy: -72.671 bonds (distance) P-C4' energy: -80.953 flat angles C4'-P-C4' energy: -95.392 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -85.902 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1146.630057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.630057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.984132 (E_RNA) where: Base-Base interactions energy: -804.224 where: short stacking energy: -315.436 Base-Backbone interact. energy: 1.392 local terms energy: -355.152644 where: bonds (distance) C4'-P energy: -69.889 bonds (distance) P-C4' energy: -83.313 flat angles C4'-P-C4' energy: -91.732 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -79.769 Dist. restrs. and SS energy: 11.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1802.599343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.599343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.394406 (E_RNA) where: Base-Base interactions energy: -1240.401 where: short stacking energy: -532.678 Base-Backbone interact. energy: -2.376 local terms energy: -560.616739 where: bonds (distance) C4'-P energy: -107.445 bonds (distance) P-C4' energy: -95.419 flat angles C4'-P-C4' energy: -122.227 flat angles P-C4'-P energy: -77.942 tors. eta vs tors. theta energy: -157.583 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1705.580593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.580593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.314707 (E_RNA) where: Base-Base interactions energy: -1174.072 where: short stacking energy: -491.524 Base-Backbone interact. energy: -0.606 local terms energy: -535.636861 where: bonds (distance) C4'-P energy: -98.138 bonds (distance) P-C4' energy: -104.668 flat angles C4'-P-C4' energy: -125.220 flat angles P-C4'-P energy: -64.855 tors. eta vs tors. theta energy: -142.756 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1658.730123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.730123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.070248 (E_RNA) where: Base-Base interactions energy: -1137.836 where: short stacking energy: -481.258 Base-Backbone interact. energy: 0.066 local terms energy: -529.300320 where: bonds (distance) C4'-P energy: -90.452 bonds (distance) P-C4' energy: -107.033 flat angles C4'-P-C4' energy: -115.465 flat angles P-C4'-P energy: -72.496 tors. eta vs tors. theta energy: -143.855 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1631.569761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.569761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.568414 (E_RNA) where: Base-Base interactions energy: -1134.190 where: short stacking energy: -447.771 Base-Backbone interact. energy: 0.825 local terms energy: -500.203697 where: bonds (distance) C4'-P energy: -83.306 bonds (distance) P-C4' energy: -109.651 flat angles C4'-P-C4' energy: -115.180 flat angles P-C4'-P energy: -62.023 tors. eta vs tors. theta energy: -130.044 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1512.316737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.316737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.082391 (E_RNA) where: Base-Base interactions energy: -1068.096 where: short stacking energy: -424.397 Base-Backbone interact. energy: -2.045 local terms energy: -446.941197 where: bonds (distance) C4'-P energy: -90.203 bonds (distance) P-C4' energy: -89.328 flat angles C4'-P-C4' energy: -107.270 flat angles P-C4'-P energy: -53.170 tors. eta vs tors. theta energy: -106.970 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1383.250557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.250557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.867592 (E_RNA) where: Base-Base interactions energy: -943.517 where: short stacking energy: -386.094 Base-Backbone interact. energy: 4.564 local terms energy: -457.915126 where: bonds (distance) C4'-P energy: -90.782 bonds (distance) P-C4' energy: -105.416 flat angles C4'-P-C4' energy: -94.631 flat angles P-C4'-P energy: -62.355 tors. eta vs tors. theta energy: -104.731 Dist. restrs. and SS energy: 13.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1396.667529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.667529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.666144 (E_RNA) where: Base-Base interactions energy: -987.033 where: short stacking energy: -390.410 Base-Backbone interact. energy: 3.045 local terms energy: -417.677220 where: bonds (distance) C4'-P energy: -87.139 bonds (distance) P-C4' energy: -78.040 flat angles C4'-P-C4' energy: -94.073 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -112.326 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1296.649490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.649490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.839398 (E_RNA) where: Base-Base interactions energy: -917.844 where: short stacking energy: -355.688 Base-Backbone interact. energy: 0.586 local terms energy: -401.581449 where: bonds (distance) C4'-P energy: -70.415 bonds (distance) P-C4' energy: -94.198 flat angles C4'-P-C4' energy: -95.518 flat angles P-C4'-P energy: -54.042 tors. eta vs tors. theta energy: -87.409 Dist. restrs. and SS energy: 22.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1294.726092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.726092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.654449 (E_RNA) where: Base-Base interactions energy: -906.746 where: short stacking energy: -383.212 Base-Backbone interact. energy: 1.011 local terms energy: -398.918786 where: bonds (distance) C4'-P energy: -72.684 bonds (distance) P-C4' energy: -92.472 flat angles C4'-P-C4' energy: -87.261 flat angles P-C4'-P energy: -50.807 tors. eta vs tors. theta energy: -95.695 Dist. restrs. and SS energy: 9.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1215.649241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.649241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.952151 (E_RNA) where: Base-Base interactions energy: -864.816 where: short stacking energy: -338.169 Base-Backbone interact. energy: -1.075 local terms energy: -354.061121 where: bonds (distance) C4'-P energy: -64.624 bonds (distance) P-C4' energy: -77.943 flat angles C4'-P-C4' energy: -83.223 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -85.333 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1809.377245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.377245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.024618 (E_RNA) where: Base-Base interactions energy: -1247.390 where: short stacking energy: -540.414 Base-Backbone interact. energy: -4.060 local terms energy: -558.574409 where: bonds (distance) C4'-P energy: -103.425 bonds (distance) P-C4' energy: -103.346 flat angles C4'-P-C4' energy: -114.490 flat angles P-C4'-P energy: -76.728 tors. eta vs tors. theta energy: -160.586 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1744.750941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.750941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.111334 (E_RNA) where: Base-Base interactions energy: -1219.521 where: short stacking energy: -509.752 Base-Backbone interact. energy: 1.869 local terms energy: -529.459223 where: bonds (distance) C4'-P energy: -97.822 bonds (distance) P-C4' energy: -98.002 flat angles C4'-P-C4' energy: -114.343 flat angles P-C4'-P energy: -63.374 tors. eta vs tors. theta energy: -155.919 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1651.423720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.423720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.280979 (E_RNA) where: Base-Base interactions energy: -1151.264 where: short stacking energy: -470.915 Base-Backbone interact. energy: -4.315 local terms energy: -504.701919 where: bonds (distance) C4'-P energy: -99.916 bonds (distance) P-C4' energy: -98.115 flat angles C4'-P-C4' energy: -100.155 flat angles P-C4'-P energy: -70.225 tors. eta vs tors. theta energy: -136.292 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1589.967964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.967964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.113398 (E_RNA) where: Base-Base interactions energy: -1102.412 where: short stacking energy: -459.975 Base-Backbone interact. energy: -0.364 local terms energy: -489.337908 where: bonds (distance) C4'-P energy: -85.939 bonds (distance) P-C4' energy: -93.383 flat angles C4'-P-C4' energy: -99.463 flat angles P-C4'-P energy: -82.342 tors. eta vs tors. theta energy: -128.211 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1501.823082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.823082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.719996 (E_RNA) where: Base-Base interactions energy: -1056.104 where: short stacking energy: -418.981 Base-Backbone interact. energy: -3.445 local terms energy: -445.171208 where: bonds (distance) C4'-P energy: -81.443 bonds (distance) P-C4' energy: -96.138 flat angles C4'-P-C4' energy: -94.351 flat angles P-C4'-P energy: -65.788 tors. eta vs tors. theta energy: -107.451 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1439.469845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.469845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.540215 (E_RNA) where: Base-Base interactions energy: -1020.150 where: short stacking energy: -389.188 Base-Backbone interact. energy: 1.169 local terms energy: -424.559145 where: bonds (distance) C4'-P energy: -81.251 bonds (distance) P-C4' energy: -92.617 flat angles C4'-P-C4' energy: -85.295 flat angles P-C4'-P energy: -64.342 tors. eta vs tors. theta energy: -101.054 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1322.938953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.938953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.674549 (E_RNA) where: Base-Base interactions energy: -918.230 where: short stacking energy: -372.998 Base-Backbone interact. energy: -5.009 local terms energy: -405.435818 where: bonds (distance) C4'-P energy: -81.211 bonds (distance) P-C4' energy: -91.938 flat angles C4'-P-C4' energy: -81.714 flat angles P-C4'-P energy: -53.548 tors. eta vs tors. theta energy: -97.025 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1234.711044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.711044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.249919 (E_RNA) where: Base-Base interactions energy: -879.667 where: short stacking energy: -344.556 Base-Backbone interact. energy: 1.840 local terms energy: -380.423173 where: bonds (distance) C4'-P energy: -87.125 bonds (distance) P-C4' energy: -81.837 flat angles C4'-P-C4' energy: -76.840 flat angles P-C4'-P energy: -59.914 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: 23.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1207.886909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.886909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.788423 (E_RNA) where: Base-Base interactions energy: -829.971 where: short stacking energy: -333.353 Base-Backbone interact. energy: 1.774 local terms energy: -390.590880 where: bonds (distance) C4'-P energy: -75.951 bonds (distance) P-C4' energy: -76.232 flat angles C4'-P-C4' energy: -103.250 flat angles P-C4'-P energy: -58.942 tors. eta vs tors. theta energy: -76.216 Dist. restrs. and SS energy: 10.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1112.110204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.110204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.165587 (E_RNA) where: Base-Base interactions energy: -751.510 where: short stacking energy: -292.113 Base-Backbone interact. energy: -0.904 local terms energy: -376.752359 where: bonds (distance) C4'-P energy: -74.561 bonds (distance) P-C4' energy: -83.701 flat angles C4'-P-C4' energy: -97.447 flat angles P-C4'-P energy: -67.922 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 17.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1835.597241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.597241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.743935 (E_RNA) where: Base-Base interactions energy: -1249.246 where: short stacking energy: -549.660 Base-Backbone interact. energy: -2.202 local terms energy: -585.295764 where: bonds (distance) C4'-P energy: -108.357 bonds (distance) P-C4' energy: -111.258 flat angles C4'-P-C4' energy: -121.947 flat angles P-C4'-P energy: -75.077 tors. eta vs tors. theta energy: -168.657 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1711.589327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.589327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.110977 (E_RNA) where: Base-Base interactions energy: -1179.720 where: short stacking energy: -492.963 Base-Backbone interact. energy: -2.193 local terms energy: -533.198070 where: bonds (distance) C4'-P energy: -100.791 bonds (distance) P-C4' energy: -106.721 flat angles C4'-P-C4' energy: -115.512 flat angles P-C4'-P energy: -69.791 tors. eta vs tors. theta energy: -140.384 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1635.972847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.972847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.893077 (E_RNA) where: Base-Base interactions energy: -1146.800 where: short stacking energy: -449.780 Base-Backbone interact. energy: 2.064 local terms energy: -499.156708 where: bonds (distance) C4'-P energy: -99.902 bonds (distance) P-C4' energy: -87.703 flat angles C4'-P-C4' energy: -103.668 flat angles P-C4'-P energy: -65.218 tors. eta vs tors. theta energy: -142.666 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1589.383313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.383313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.005621 (E_RNA) where: Base-Base interactions energy: -1116.264 where: short stacking energy: -437.370 Base-Backbone interact. energy: -0.059 local terms energy: -475.682228 where: bonds (distance) C4'-P energy: -92.125 bonds (distance) P-C4' energy: -88.118 flat angles C4'-P-C4' energy: -99.531 flat angles P-C4'-P energy: -71.541 tors. eta vs tors. theta energy: -124.367 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1515.590792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.590792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.221709 (E_RNA) where: Base-Base interactions energy: -1050.459 where: short stacking energy: -436.099 Base-Backbone interact. energy: -2.497 local terms energy: -466.265768 where: bonds (distance) C4'-P energy: -87.980 bonds (distance) P-C4' energy: -94.216 flat angles C4'-P-C4' energy: -101.424 flat angles P-C4'-P energy: -61.041 tors. eta vs tors. theta energy: -121.605 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1492.005152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.005152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.711085 (E_RNA) where: Base-Base interactions energy: -1062.151 where: short stacking energy: -431.092 Base-Backbone interact. energy: 3.308 local terms energy: -437.867871 where: bonds (distance) C4'-P energy: -65.432 bonds (distance) P-C4' energy: -85.962 flat angles C4'-P-C4' energy: -100.350 flat angles P-C4'-P energy: -64.671 tors. eta vs tors. theta energy: -121.454 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1362.440123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.440123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.109324 (E_RNA) where: Base-Base interactions energy: -939.394 where: short stacking energy: -366.311 Base-Backbone interact. energy: 2.696 local terms energy: -430.411192 where: bonds (distance) C4'-P energy: -80.154 bonds (distance) P-C4' energy: -86.757 flat angles C4'-P-C4' energy: -96.358 flat angles P-C4'-P energy: -60.983 tors. eta vs tors. theta energy: -106.160 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1265.413423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.413423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.190832 (E_RNA) where: Base-Base interactions energy: -893.068 where: short stacking energy: -327.644 Base-Backbone interact. energy: -0.988 local terms energy: -388.134599 where: bonds (distance) C4'-P energy: -80.204 bonds (distance) P-C4' energy: -97.769 flat angles C4'-P-C4' energy: -87.389 flat angles P-C4'-P energy: -52.298 tors. eta vs tors. theta energy: -70.474 Dist. restrs. and SS energy: 16.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1177.051859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.051859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.052126 (E_RNA) where: Base-Base interactions energy: -827.140 where: short stacking energy: -324.707 Base-Backbone interact. energy: 10.995 local terms energy: -366.906998 where: bonds (distance) C4'-P energy: -83.311 bonds (distance) P-C4' energy: -97.294 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -69.519 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1090.983514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.983514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.614419 (E_RNA) where: Base-Base interactions energy: -773.475 where: short stacking energy: -304.638 Base-Backbone interact. energy: 0.909 local terms energy: -335.048402 where: bonds (distance) C4'-P energy: -67.968 bonds (distance) P-C4' energy: -78.070 flat angles C4'-P-C4' energy: -86.073 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 16.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1805.867621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.867621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.660841 (E_RNA) where: Base-Base interactions energy: -1255.553 where: short stacking energy: -543.437 Base-Backbone interact. energy: -2.894 local terms energy: -548.214211 where: bonds (distance) C4'-P energy: -90.996 bonds (distance) P-C4' energy: -101.475 flat angles C4'-P-C4' energy: -117.300 flat angles P-C4'-P energy: -80.624 tors. eta vs tors. theta energy: -157.819 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1755.183863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.183863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.926316 (E_RNA) where: Base-Base interactions energy: -1206.151 where: short stacking energy: -526.518 Base-Backbone interact. energy: -1.872 local terms energy: -551.902675 where: bonds (distance) C4'-P energy: -92.166 bonds (distance) P-C4' energy: -105.774 flat angles C4'-P-C4' energy: -118.812 flat angles P-C4'-P energy: -84.136 tors. eta vs tors. theta energy: -151.016 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1638.677104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.677104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.891552 (E_RNA) where: Base-Base interactions energy: -1144.340 where: short stacking energy: -482.454 Base-Backbone interact. energy: -0.830 local terms energy: -502.721437 where: bonds (distance) C4'-P energy: -100.781 bonds (distance) P-C4' energy: -96.754 flat angles C4'-P-C4' energy: -96.696 flat angles P-C4'-P energy: -78.412 tors. eta vs tors. theta energy: -130.079 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1612.616403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.616403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.753218 (E_RNA) where: Base-Base interactions energy: -1125.902 where: short stacking energy: -467.049 Base-Backbone interact. energy: 1.945 local terms energy: -491.795763 where: bonds (distance) C4'-P energy: -95.691 bonds (distance) P-C4' energy: -94.123 flat angles C4'-P-C4' energy: -108.458 flat angles P-C4'-P energy: -60.601 tors. eta vs tors. theta energy: -132.923 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1528.407348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.407348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.459269 (E_RNA) where: Base-Base interactions energy: -1079.316 where: short stacking energy: -407.981 Base-Backbone interact. energy: -2.990 local terms energy: -448.152958 where: bonds (distance) C4'-P energy: -81.937 bonds (distance) P-C4' energy: -83.988 flat angles C4'-P-C4' energy: -111.027 flat angles P-C4'-P energy: -59.803 tors. eta vs tors. theta energy: -111.398 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1467.493459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.493459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.523423 (E_RNA) where: Base-Base interactions energy: -1037.941 where: short stacking energy: -408.105 Base-Backbone interact. energy: -0.262 local terms energy: -431.319751 where: bonds (distance) C4'-P energy: -76.289 bonds (distance) P-C4' energy: -101.573 flat angles C4'-P-C4' energy: -96.520 flat angles P-C4'-P energy: -64.345 tors. eta vs tors. theta energy: -92.592 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1402.786504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.786504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.470670 (E_RNA) where: Base-Base interactions energy: -970.267 where: short stacking energy: -393.653 Base-Backbone interact. energy: 0.129 local terms energy: -439.332226 where: bonds (distance) C4'-P energy: -73.711 bonds (distance) P-C4' energy: -83.225 flat angles C4'-P-C4' energy: -102.993 flat angles P-C4'-P energy: -68.354 tors. eta vs tors. theta energy: -111.049 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1246.110340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.110340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.730632 (E_RNA) where: Base-Base interactions energy: -895.933 where: short stacking energy: -340.340 Base-Backbone interact. energy: 0.016 local terms energy: -363.813529 where: bonds (distance) C4'-P energy: -78.521 bonds (distance) P-C4' energy: -99.227 flat angles C4'-P-C4' energy: -88.820 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -57.434 Dist. restrs. and SS energy: 13.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1250.232069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.232069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.897075 (E_RNA) where: Base-Base interactions energy: -869.455 where: short stacking energy: -367.706 Base-Backbone interact. energy: -2.082 local terms energy: -389.360539 where: bonds (distance) C4'-P energy: -82.055 bonds (distance) P-C4' energy: -92.105 flat angles C4'-P-C4' energy: -90.940 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -83.218 Dist. restrs. and SS energy: 10.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1069.768664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.768664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.068010 (E_RNA) where: Base-Base interactions energy: -767.147 where: short stacking energy: -300.492 Base-Backbone interact. energy: -0.178 local terms energy: -330.742771 where: bonds (distance) C4'-P energy: -67.312 bonds (distance) P-C4' energy: -77.689 flat angles C4'-P-C4' energy: -85.262 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 28.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1776.050022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.050022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.319802 (E_RNA) where: Base-Base interactions energy: -1202.498 where: short stacking energy: -517.323 Base-Backbone interact. energy: -3.410 local terms energy: -571.412138 where: bonds (distance) C4'-P energy: -103.979 bonds (distance) P-C4' energy: -117.974 flat angles C4'-P-C4' energy: -120.756 flat angles P-C4'-P energy: -77.684 tors. eta vs tors. theta energy: -151.019 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1756.264440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.264440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.526943 (E_RNA) where: Base-Base interactions energy: -1205.662 where: short stacking energy: -540.889 Base-Backbone interact. energy: -2.944 local terms energy: -554.921559 where: bonds (distance) C4'-P energy: -99.224 bonds (distance) P-C4' energy: -95.811 flat angles C4'-P-C4' energy: -121.243 flat angles P-C4'-P energy: -82.335 tors. eta vs tors. theta energy: -156.308 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1654.892996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.892996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.832492 (E_RNA) where: Base-Base interactions energy: -1174.237 where: short stacking energy: -498.932 Base-Backbone interact. energy: -0.078 local terms energy: -489.517345 where: bonds (distance) C4'-P energy: -85.603 bonds (distance) P-C4' energy: -85.079 flat angles C4'-P-C4' energy: -113.074 flat angles P-C4'-P energy: -70.251 tors. eta vs tors. theta energy: -135.510 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1595.018764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.018764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.842018 (E_RNA) where: Base-Base interactions energy: -1122.889 where: short stacking energy: -473.905 Base-Backbone interact. energy: 7.830 local terms energy: -482.782704 where: bonds (distance) C4'-P energy: -88.815 bonds (distance) P-C4' energy: -91.386 flat angles C4'-P-C4' energy: -101.478 flat angles P-C4'-P energy: -74.212 tors. eta vs tors. theta energy: -126.892 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1519.185007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.185007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.481091 (E_RNA) where: Base-Base interactions energy: -1037.286 where: short stacking energy: -438.149 Base-Backbone interact. energy: -4.700 local terms energy: -481.495302 where: bonds (distance) C4'-P energy: -80.910 bonds (distance) P-C4' energy: -91.630 flat angles C4'-P-C4' energy: -117.845 flat angles P-C4'-P energy: -68.222 tors. eta vs tors. theta energy: -122.888 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1492.187790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.187790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.378309 (E_RNA) where: Base-Base interactions energy: -1024.689 where: short stacking energy: -419.535 Base-Backbone interact. energy: -2.027 local terms energy: -469.662448 where: bonds (distance) C4'-P energy: -86.233 bonds (distance) P-C4' energy: -85.336 flat angles C4'-P-C4' energy: -105.552 flat angles P-C4'-P energy: -67.152 tors. eta vs tors. theta energy: -125.389 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1372.059342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.059342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.651010 (E_RNA) where: Base-Base interactions energy: -944.430 where: short stacking energy: -380.226 Base-Backbone interact. energy: -1.287 local terms energy: -430.934171 where: bonds (distance) C4'-P energy: -91.911 bonds (distance) P-C4' energy: -98.128 flat angles C4'-P-C4' energy: -93.646 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -95.197 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1298.021893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.021893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.416985 (E_RNA) where: Base-Base interactions energy: -916.362 where: short stacking energy: -358.194 Base-Backbone interact. energy: 7.677 local terms energy: -398.731918 where: bonds (distance) C4'-P energy: -90.868 bonds (distance) P-C4' energy: -72.427 flat angles C4'-P-C4' energy: -94.730 flat angles P-C4'-P energy: -62.761 tors. eta vs tors. theta energy: -77.946 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1205.733405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.733405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.519559 (E_RNA) where: Base-Base interactions energy: -838.643 where: short stacking energy: -346.924 Base-Backbone interact. energy: 0.410 local terms energy: -377.286796 where: bonds (distance) C4'-P energy: -86.157 bonds (distance) P-C4' energy: -72.424 flat angles C4'-P-C4' energy: -87.219 flat angles P-C4'-P energy: -50.891 tors. eta vs tors. theta energy: -80.596 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1044.820633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.820633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.341324 (E_RNA) where: Base-Base interactions energy: -718.569 where: short stacking energy: -281.004 Base-Backbone interact. energy: -1.753 local terms energy: -346.019712 where: bonds (distance) C4'-P energy: -70.892 bonds (distance) P-C4' energy: -84.762 flat angles C4'-P-C4' energy: -94.706 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 21.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1800.392096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.392096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.250928 (E_RNA) where: Base-Base interactions energy: -1247.764 where: short stacking energy: -535.339 Base-Backbone interact. energy: 1.194 local terms energy: -554.681402 where: bonds (distance) C4'-P energy: -100.103 bonds (distance) P-C4' energy: -102.900 flat angles C4'-P-C4' energy: -121.508 flat angles P-C4'-P energy: -73.649 tors. eta vs tors. theta energy: -156.522 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1697.688131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.688131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.935935 (E_RNA) where: Base-Base interactions energy: -1153.133 where: short stacking energy: -491.950 Base-Backbone interact. energy: -3.749 local terms energy: -546.053983 where: bonds (distance) C4'-P energy: -106.352 bonds (distance) P-C4' energy: -98.181 flat angles C4'-P-C4' energy: -119.777 flat angles P-C4'-P energy: -74.523 tors. eta vs tors. theta energy: -147.221 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1639.993939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.993939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.615307 (E_RNA) where: Base-Base interactions energy: -1127.834 where: short stacking energy: -470.745 Base-Backbone interact. energy: -0.761 local terms energy: -519.019638 where: bonds (distance) C4'-P energy: -86.592 bonds (distance) P-C4' energy: -104.717 flat angles C4'-P-C4' energy: -114.488 flat angles P-C4'-P energy: -65.448 tors. eta vs tors. theta energy: -147.775 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1611.640079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.640079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.891230 (E_RNA) where: Base-Base interactions energy: -1137.216 where: short stacking energy: -463.300 Base-Backbone interact. energy: -1.632 local terms energy: -474.043407 where: bonds (distance) C4'-P energy: -82.050 bonds (distance) P-C4' energy: -80.980 flat angles C4'-P-C4' energy: -107.658 flat angles P-C4'-P energy: -68.809 tors. eta vs tors. theta energy: -134.546 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1476.257850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.257850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.138247 (E_RNA) where: Base-Base interactions energy: -1031.055 where: short stacking energy: -416.109 Base-Backbone interact. energy: -0.096 local terms energy: -451.987617 where: bonds (distance) C4'-P energy: -86.412 bonds (distance) P-C4' energy: -101.622 flat angles C4'-P-C4' energy: -95.582 flat angles P-C4'-P energy: -57.984 tors. eta vs tors. theta energy: -110.388 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1473.657031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.657031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.883525 (E_RNA) where: Base-Base interactions energy: -1017.674 where: short stacking energy: -441.146 Base-Backbone interact. energy: -3.157 local terms energy: -456.052295 where: bonds (distance) C4'-P energy: -83.105 bonds (distance) P-C4' energy: -92.914 flat angles C4'-P-C4' energy: -89.438 flat angles P-C4'-P energy: -71.948 tors. eta vs tors. theta energy: -118.648 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1401.938302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.938302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.119939 (E_RNA) where: Base-Base interactions energy: -976.993 where: short stacking energy: -379.460 Base-Backbone interact. energy: 3.269 local terms energy: -430.395472 where: bonds (distance) C4'-P energy: -91.371 bonds (distance) P-C4' energy: -91.019 flat angles C4'-P-C4' energy: -101.892 flat angles P-C4'-P energy: -51.559 tors. eta vs tors. theta energy: -94.555 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1283.773680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.773680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.718237 (E_RNA) where: Base-Base interactions energy: -912.494 where: short stacking energy: -344.103 Base-Backbone interact. energy: 0.366 local terms energy: -382.590145 where: bonds (distance) C4'-P energy: -81.911 bonds (distance) P-C4' energy: -92.367 flat angles C4'-P-C4' energy: -79.273 flat angles P-C4'-P energy: -49.456 tors. eta vs tors. theta energy: -79.583 Dist. restrs. and SS energy: 10.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1242.591069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.591069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.428802 (E_RNA) where: Base-Base interactions energy: -870.236 where: short stacking energy: -345.915 Base-Backbone interact. energy: -2.686 local terms energy: -376.506824 where: bonds (distance) C4'-P energy: -76.954 bonds (distance) P-C4' energy: -86.261 flat angles C4'-P-C4' energy: -76.793 flat angles P-C4'-P energy: -48.285 tors. eta vs tors. theta energy: -88.214 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1093.902640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.902640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.754825 (E_RNA) where: Base-Base interactions energy: -772.716 where: short stacking energy: -275.980 Base-Backbone interact. energy: 0.768 local terms energy: -334.807315 where: bonds (distance) C4'-P energy: -67.739 bonds (distance) P-C4' energy: -78.956 flat angles C4'-P-C4' energy: -88.139 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 12.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1781.617641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.617641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.274380 (E_RNA) where: Base-Base interactions energy: -1217.715 where: short stacking energy: -548.189 Base-Backbone interact. energy: -1.846 local terms energy: -563.712467 where: bonds (distance) C4'-P energy: -88.012 bonds (distance) P-C4' energy: -109.960 flat angles C4'-P-C4' energy: -116.711 flat angles P-C4'-P energy: -86.914 tors. eta vs tors. theta energy: -162.116 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1726.938035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.938035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.406038 (E_RNA) where: Base-Base interactions energy: -1214.072 where: short stacking energy: -503.315 Base-Backbone interact. energy: -1.292 local terms energy: -518.041994 where: bonds (distance) C4'-P energy: -100.091 bonds (distance) P-C4' energy: -89.153 flat angles C4'-P-C4' energy: -112.489 flat angles P-C4'-P energy: -70.703 tors. eta vs tors. theta energy: -145.606 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1657.152494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.152494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.205636 (E_RNA) where: Base-Base interactions energy: -1134.849 where: short stacking energy: -457.795 Base-Backbone interact. energy: -0.535 local terms energy: -527.821178 where: bonds (distance) C4'-P energy: -102.495 bonds (distance) P-C4' energy: -103.430 flat angles C4'-P-C4' energy: -111.094 flat angles P-C4'-P energy: -68.002 tors. eta vs tors. theta energy: -142.800 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1619.961591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.961591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.413472 (E_RNA) where: Base-Base interactions energy: -1120.935 where: short stacking energy: -475.804 Base-Backbone interact. energy: -0.734 local terms energy: -501.743936 where: bonds (distance) C4'-P energy: -78.662 bonds (distance) P-C4' energy: -107.288 flat angles C4'-P-C4' energy: -106.246 flat angles P-C4'-P energy: -70.844 tors. eta vs tors. theta energy: -138.704 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1535.071078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.071078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.315495 (E_RNA) where: Base-Base interactions energy: -1054.295 where: short stacking energy: -413.736 Base-Backbone interact. energy: 2.934 local terms energy: -484.954329 where: bonds (distance) C4'-P energy: -93.471 bonds (distance) P-C4' energy: -92.937 flat angles C4'-P-C4' energy: -103.438 flat angles P-C4'-P energy: -71.862 tors. eta vs tors. theta energy: -123.245 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1426.612950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.612950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.647791 (E_RNA) where: Base-Base interactions energy: -987.085 where: short stacking energy: -416.528 Base-Backbone interact. energy: -0.598 local terms energy: -444.965111 where: bonds (distance) C4'-P energy: -82.519 bonds (distance) P-C4' energy: -89.685 flat angles C4'-P-C4' energy: -105.921 flat angles P-C4'-P energy: -59.015 tors. eta vs tors. theta energy: -107.826 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1430.006878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.006878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.625132 (E_RNA) where: Base-Base interactions energy: -961.540 where: short stacking energy: -381.476 Base-Backbone interact. energy: -2.276 local terms energy: -469.809177 where: bonds (distance) C4'-P energy: -85.252 bonds (distance) P-C4' energy: -85.576 flat angles C4'-P-C4' energy: -111.474 flat angles P-C4'-P energy: -68.497 tors. eta vs tors. theta energy: -119.011 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1298.328658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.328658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.676439 (E_RNA) where: Base-Base interactions energy: -917.448 where: short stacking energy: -366.422 Base-Backbone interact. energy: 0.104 local terms energy: -390.332825 where: bonds (distance) C4'-P energy: -73.784 bonds (distance) P-C4' energy: -75.094 flat angles C4'-P-C4' energy: -111.460 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1201.140446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.140446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.395634 (E_RNA) where: Base-Base interactions energy: -833.401 where: short stacking energy: -332.980 Base-Backbone interact. energy: 5.330 local terms energy: -392.323885 where: bonds (distance) C4'-P energy: -88.115 bonds (distance) P-C4' energy: -84.519 flat angles C4'-P-C4' energy: -97.888 flat angles P-C4'-P energy: -48.537 tors. eta vs tors. theta energy: -73.265 Dist. restrs. and SS energy: 19.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1177.776217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.776217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.496199 (E_RNA) where: Base-Base interactions energy: -823.866 where: short stacking energy: -332.426 Base-Backbone interact. energy: 10.164 local terms energy: -371.794051 where: bonds (distance) C4'-P energy: -80.357 bonds (distance) P-C4' energy: -78.006 flat angles C4'-P-C4' energy: -77.062 flat angles P-C4'-P energy: -52.175 tors. eta vs tors. theta energy: -84.194 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1782.035081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.035081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.680633 (E_RNA) where: Base-Base interactions energy: -1223.704 where: short stacking energy: -532.085 Base-Backbone interact. energy: -1.037 local terms energy: -557.939439 where: bonds (distance) C4'-P energy: -101.870 bonds (distance) P-C4' energy: -105.633 flat angles C4'-P-C4' energy: -112.918 flat angles P-C4'-P energy: -78.613 tors. eta vs tors. theta energy: -158.906 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1683.960429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.960429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.666033 (E_RNA) where: Base-Base interactions energy: -1161.609 where: short stacking energy: -492.085 Base-Backbone interact. energy: -3.204 local terms energy: -527.853170 where: bonds (distance) C4'-P energy: -100.822 bonds (distance) P-C4' energy: -102.855 flat angles C4'-P-C4' energy: -101.477 flat angles P-C4'-P energy: -80.201 tors. eta vs tors. theta energy: -142.499 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1659.783368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.783368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.797386 (E_RNA) where: Base-Base interactions energy: -1122.267 where: short stacking energy: -458.631 Base-Backbone interact. energy: -3.235 local terms energy: -540.295183 where: bonds (distance) C4'-P energy: -101.136 bonds (distance) P-C4' energy: -105.796 flat angles C4'-P-C4' energy: -115.071 flat angles P-C4'-P energy: -77.968 tors. eta vs tors. theta energy: -140.325 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1630.609049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.609049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.723010 (E_RNA) where: Base-Base interactions energy: -1131.185 where: short stacking energy: -471.165 Base-Backbone interact. energy: 2.770 local terms energy: -504.307552 where: bonds (distance) C4'-P energy: -88.778 bonds (distance) P-C4' energy: -111.250 flat angles C4'-P-C4' energy: -103.276 flat angles P-C4'-P energy: -77.808 tors. eta vs tors. theta energy: -123.196 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1538.555136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.555136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.728354 (E_RNA) where: Base-Base interactions energy: -1059.481 where: short stacking energy: -445.075 Base-Backbone interact. energy: -0.570 local terms energy: -480.677613 where: bonds (distance) C4'-P energy: -97.943 bonds (distance) P-C4' energy: -94.398 flat angles C4'-P-C4' energy: -92.535 flat angles P-C4'-P energy: -72.865 tors. eta vs tors. theta energy: -122.937 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1455.017604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.017604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.385763 (E_RNA) where: Base-Base interactions energy: -1024.562 where: short stacking energy: -429.745 Base-Backbone interact. energy: 0.725 local terms energy: -435.549588 where: bonds (distance) C4'-P energy: -79.281 bonds (distance) P-C4' energy: -79.962 flat angles C4'-P-C4' energy: -100.502 flat angles P-C4'-P energy: -56.388 tors. eta vs tors. theta energy: -119.417 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1422.180309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.180309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.118578 (E_RNA) where: Base-Base interactions energy: -987.892 where: short stacking energy: -406.968 Base-Backbone interact. energy: 0.001 local terms energy: -438.228176 where: bonds (distance) C4'-P energy: -85.459 bonds (distance) P-C4' energy: -87.139 flat angles C4'-P-C4' energy: -81.195 flat angles P-C4'-P energy: -68.163 tors. eta vs tors. theta energy: -116.272 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1295.550823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.550823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.799389 (E_RNA) where: Base-Base interactions energy: -914.398 where: short stacking energy: -353.654 Base-Backbone interact. energy: -2.852 local terms energy: -391.550112 where: bonds (distance) C4'-P energy: -89.710 bonds (distance) P-C4' energy: -72.873 flat angles C4'-P-C4' energy: -98.167 flat angles P-C4'-P energy: -54.212 tors. eta vs tors. theta energy: -76.587 Dist. restrs. and SS energy: 13.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1218.807950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.807950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.728773 (E_RNA) where: Base-Base interactions energy: -851.185 where: short stacking energy: -329.329 Base-Backbone interact. energy: 10.489 local terms energy: -384.033203 where: bonds (distance) C4'-P energy: -68.272 bonds (distance) P-C4' energy: -88.175 flat angles C4'-P-C4' energy: -92.279 flat angles P-C4'-P energy: -64.070 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1171.001685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.001685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.155418 (E_RNA) where: Base-Base interactions energy: -827.695 where: short stacking energy: -327.759 Base-Backbone interact. energy: -5.175 local terms energy: -350.285737 where: bonds (distance) C4'-P energy: -77.829 bonds (distance) P-C4' energy: -72.486 flat angles C4'-P-C4' energy: -86.711 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -79.994 Dist. restrs. and SS energy: 12.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1796.481522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.481522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.547372 (E_RNA) where: Base-Base interactions energy: -1228.822 where: short stacking energy: -525.332 Base-Backbone interact. energy: -1.285 local terms energy: -567.440264 where: bonds (distance) C4'-P energy: -106.540 bonds (distance) P-C4' energy: -105.072 flat angles C4'-P-C4' energy: -112.150 flat angles P-C4'-P energy: -89.803 tors. eta vs tors. theta energy: -153.875 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1686.842092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.842092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.651078 (E_RNA) where: Base-Base interactions energy: -1162.481 where: short stacking energy: -477.856 Base-Backbone interact. energy: 2.004 local terms energy: -534.174745 where: bonds (distance) C4'-P energy: -108.907 bonds (distance) P-C4' energy: -107.221 flat angles C4'-P-C4' energy: -107.372 flat angles P-C4'-P energy: -74.936 tors. eta vs tors. theta energy: -135.738 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1666.330571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.330571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.003028 (E_RNA) where: Base-Base interactions energy: -1159.838 where: short stacking energy: -474.361 Base-Backbone interact. energy: -1.495 local terms energy: -511.670025 where: bonds (distance) C4'-P energy: -102.680 bonds (distance) P-C4' energy: -93.066 flat angles C4'-P-C4' energy: -116.083 flat angles P-C4'-P energy: -63.336 tors. eta vs tors. theta energy: -136.505 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1582.632556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.632556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.404320 (E_RNA) where: Base-Base interactions energy: -1094.562 where: short stacking energy: -452.749 Base-Backbone interact. energy: -0.984 local terms energy: -489.858241 where: bonds (distance) C4'-P energy: -99.633 bonds (distance) P-C4' energy: -105.379 flat angles C4'-P-C4' energy: -99.813 flat angles P-C4'-P energy: -60.369 tors. eta vs tors. theta energy: -124.664 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1533.138387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.138387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.289003 (E_RNA) where: Base-Base interactions energy: -1073.416 where: short stacking energy: -413.448 Base-Backbone interact. energy: 3.909 local terms energy: -464.781192 where: bonds (distance) C4'-P energy: -94.924 bonds (distance) P-C4' energy: -85.183 flat angles C4'-P-C4' energy: -92.186 flat angles P-C4'-P energy: -81.144 tors. eta vs tors. theta energy: -111.344 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1489.453396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.453396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.540749 (E_RNA) where: Base-Base interactions energy: -1030.101 where: short stacking energy: -419.712 Base-Backbone interact. energy: 0.804 local terms energy: -468.243626 where: bonds (distance) C4'-P energy: -86.553 bonds (distance) P-C4' energy: -96.434 flat angles C4'-P-C4' energy: -97.210 flat angles P-C4'-P energy: -72.711 tors. eta vs tors. theta energy: -115.336 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1402.371774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.371774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.235198 (E_RNA) where: Base-Base interactions energy: -979.602 where: short stacking energy: -407.670 Base-Backbone interact. energy: -4.045 local terms energy: -423.588277 where: bonds (distance) C4'-P energy: -84.907 bonds (distance) P-C4' energy: -84.174 flat angles C4'-P-C4' energy: -98.793 flat angles P-C4'-P energy: -60.258 tors. eta vs tors. theta energy: -95.456 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1286.171201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.171201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.249789 (E_RNA) where: Base-Base interactions energy: -901.842 where: short stacking energy: -354.328 Base-Backbone interact. energy: 0.395 local terms energy: -404.802641 where: bonds (distance) C4'-P energy: -92.370 bonds (distance) P-C4' energy: -90.435 flat angles C4'-P-C4' energy: -92.514 flat angles P-C4'-P energy: -61.667 tors. eta vs tors. theta energy: -67.816 Dist. restrs. and SS energy: 20.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1253.799868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.799868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.440385 (E_RNA) where: Base-Base interactions energy: -879.399 where: short stacking energy: -337.340 Base-Backbone interact. energy: 1.066 local terms energy: -381.106957 where: bonds (distance) C4'-P energy: -71.786 bonds (distance) P-C4' energy: -92.619 flat angles C4'-P-C4' energy: -92.918 flat angles P-C4'-P energy: -44.966 tors. eta vs tors. theta energy: -78.819 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1119.198487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.198487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.386225 (E_RNA) where: Base-Base interactions energy: -789.981 where: short stacking energy: -297.553 Base-Backbone interact. energy: 5.153 local terms energy: -347.558639 where: bonds (distance) C4'-P energy: -72.186 bonds (distance) P-C4' energy: -75.399 flat angles C4'-P-C4' energy: -89.512 flat angles P-C4'-P energy: -57.144 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 13.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1791.589092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.589092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.570343 (E_RNA) where: Base-Base interactions energy: -1225.223 where: short stacking energy: -526.518 Base-Backbone interact. energy: -3.173 local terms energy: -564.175099 where: bonds (distance) C4'-P energy: -108.674 bonds (distance) P-C4' energy: -101.839 flat angles C4'-P-C4' energy: -109.226 flat angles P-C4'-P energy: -80.167 tors. eta vs tors. theta energy: -164.269 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1711.957470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.957470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.720184 (E_RNA) where: Base-Base interactions energy: -1188.048 where: short stacking energy: -477.115 Base-Backbone interact. energy: -1.201 local terms energy: -528.471462 where: bonds (distance) C4'-P energy: -102.632 bonds (distance) P-C4' energy: -100.334 flat angles C4'-P-C4' energy: -114.110 flat angles P-C4'-P energy: -76.684 tors. eta vs tors. theta energy: -134.711 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1641.439091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.439091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.055562 (E_RNA) where: Base-Base interactions energy: -1131.921 where: short stacking energy: -464.887 Base-Backbone interact. energy: 0.786 local terms energy: -517.919994 where: bonds (distance) C4'-P energy: -102.222 bonds (distance) P-C4' energy: -103.138 flat angles C4'-P-C4' energy: -107.817 flat angles P-C4'-P energy: -62.808 tors. eta vs tors. theta energy: -141.936 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1578.361493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.361493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.864448 (E_RNA) where: Base-Base interactions energy: -1073.007 where: short stacking energy: -450.854 Base-Backbone interact. energy: 1.677 local terms energy: -509.534502 where: bonds (distance) C4'-P energy: -100.147 bonds (distance) P-C4' energy: -105.978 flat angles C4'-P-C4' energy: -113.705 flat angles P-C4'-P energy: -63.038 tors. eta vs tors. theta energy: -126.667 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1540.268308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.268308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.134852 (E_RNA) where: Base-Base interactions energy: -1083.906 where: short stacking energy: -437.807 Base-Backbone interact. energy: 0.527 local terms energy: -458.756003 where: bonds (distance) C4'-P energy: -70.573 bonds (distance) P-C4' energy: -105.277 flat angles C4'-P-C4' energy: -91.138 flat angles P-C4'-P energy: -73.425 tors. eta vs tors. theta energy: -118.343 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1508.980007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.980007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.320091 (E_RNA) where: Base-Base interactions energy: -1054.976 where: short stacking energy: -443.433 Base-Backbone interact. energy: 1.644 local terms energy: -462.987823 where: bonds (distance) C4'-P energy: -90.331 bonds (distance) P-C4' energy: -87.171 flat angles C4'-P-C4' energy: -100.439 flat angles P-C4'-P energy: -66.786 tors. eta vs tors. theta energy: -118.260 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1371.522951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.522951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.208749 (E_RNA) where: Base-Base interactions energy: -962.648 where: short stacking energy: -386.532 Base-Backbone interact. energy: -2.358 local terms energy: -413.202928 where: bonds (distance) C4'-P energy: -77.732 bonds (distance) P-C4' energy: -84.040 flat angles C4'-P-C4' energy: -90.188 flat angles P-C4'-P energy: -57.063 tors. eta vs tors. theta energy: -104.180 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1266.942237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.942237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.386743 (E_RNA) where: Base-Base interactions energy: -894.309 where: short stacking energy: -330.979 Base-Backbone interact. energy: -0.998 local terms energy: -384.079762 where: bonds (distance) C4'-P energy: -76.110 bonds (distance) P-C4' energy: -81.384 flat angles C4'-P-C4' energy: -87.655 flat angles P-C4'-P energy: -65.429 tors. eta vs tors. theta energy: -73.502 Dist. restrs. and SS energy: 12.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1216.843393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.843393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.513500 (E_RNA) where: Base-Base interactions energy: -847.118 where: short stacking energy: -360.290 Base-Backbone interact. energy: -2.576 local terms energy: -374.819646 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -86.847 flat angles C4'-P-C4' energy: -80.081 flat angles P-C4'-P energy: -56.149 tors. eta vs tors. theta energy: -82.562 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1105.641174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.641174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.543518 (E_RNA) where: Base-Base interactions energy: -774.250 where: short stacking energy: -317.100 Base-Backbone interact. energy: -0.943 local terms energy: -340.350646 where: bonds (distance) C4'-P energy: -72.316 bonds (distance) P-C4' energy: -73.414 flat angles C4'-P-C4' energy: -96.041 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -60.827 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1759.035913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.035913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.609170 (E_RNA) where: Base-Base interactions energy: -1227.896 where: short stacking energy: -495.311 Base-Backbone interact. energy: -4.265 local terms energy: -530.447663 where: bonds (distance) C4'-P energy: -106.221 bonds (distance) P-C4' energy: -102.613 flat angles C4'-P-C4' energy: -121.289 flat angles P-C4'-P energy: -64.905 tors. eta vs tors. theta energy: -135.419 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1767.670694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.670694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.297350 (E_RNA) where: Base-Base interactions energy: -1216.467 where: short stacking energy: -523.243 Base-Backbone interact. energy: -4.812 local terms energy: -548.017934 where: bonds (distance) C4'-P energy: -94.953 bonds (distance) P-C4' energy: -96.802 flat angles C4'-P-C4' energy: -112.087 flat angles P-C4'-P energy: -88.801 tors. eta vs tors. theta energy: -155.374 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1646.648365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.648365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.243732 (E_RNA) where: Base-Base interactions energy: -1149.947 where: short stacking energy: -465.625 Base-Backbone interact. energy: -1.646 local terms energy: -501.651242 where: bonds (distance) C4'-P energy: -99.886 bonds (distance) P-C4' energy: -82.979 flat angles C4'-P-C4' energy: -114.481 flat angles P-C4'-P energy: -69.638 tors. eta vs tors. theta energy: -134.668 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1577.871414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.871414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.886497 (E_RNA) where: Base-Base interactions energy: -1105.878 where: short stacking energy: -475.751 Base-Backbone interact. energy: -1.136 local terms energy: -474.872287 where: bonds (distance) C4'-P energy: -89.200 bonds (distance) P-C4' energy: -83.593 flat angles C4'-P-C4' energy: -106.556 flat angles P-C4'-P energy: -66.332 tors. eta vs tors. theta energy: -129.192 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1523.208807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.208807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.262178 (E_RNA) where: Base-Base interactions energy: -1046.132 where: short stacking energy: -430.577 Base-Backbone interact. energy: -2.162 local terms energy: -483.968437 where: bonds (distance) C4'-P energy: -83.487 bonds (distance) P-C4' energy: -95.469 flat angles C4'-P-C4' energy: -122.342 flat angles P-C4'-P energy: -67.082 tors. eta vs tors. theta energy: -115.589 Dist. restrs. and SS energy: 9.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1478.465686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.465686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.142813 (E_RNA) where: Base-Base interactions energy: -1019.106 where: short stacking energy: -404.922 Base-Backbone interact. energy: 2.425 local terms energy: -464.462517 where: bonds (distance) C4'-P energy: -91.495 bonds (distance) P-C4' energy: -93.880 flat angles C4'-P-C4' energy: -98.122 flat angles P-C4'-P energy: -69.236 tors. eta vs tors. theta energy: -111.730 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1348.940374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.940374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.783613 (E_RNA) where: Base-Base interactions energy: -914.926 where: short stacking energy: -374.274 Base-Backbone interact. energy: 2.487 local terms energy: -446.344772 where: bonds (distance) C4'-P energy: -81.960 bonds (distance) P-C4' energy: -93.262 flat angles C4'-P-C4' energy: -105.269 flat angles P-C4'-P energy: -69.228 tors. eta vs tors. theta energy: -96.627 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1282.376865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.376865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.516979 (E_RNA) where: Base-Base interactions energy: -914.811 where: short stacking energy: -322.980 Base-Backbone interact. energy: 0.023 local terms energy: -383.729232 where: bonds (distance) C4'-P energy: -96.225 bonds (distance) P-C4' energy: -83.871 flat angles C4'-P-C4' energy: -88.935 flat angles P-C4'-P energy: -56.342 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: 16.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1250.542637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.542637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.479844 (E_RNA) where: Base-Base interactions energy: -845.222 where: short stacking energy: -341.771 Base-Backbone interact. energy: 2.525 local terms energy: -415.782644 where: bonds (distance) C4'-P energy: -100.863 bonds (distance) P-C4' energy: -94.862 flat angles C4'-P-C4' energy: -84.934 flat angles P-C4'-P energy: -46.578 tors. eta vs tors. theta energy: -88.546 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1068.751103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.751103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.414491 (E_RNA) where: Base-Base interactions energy: -735.780 where: short stacking energy: -294.383 Base-Backbone interact. energy: -1.752 local terms energy: -361.882635 where: bonds (distance) C4'-P energy: -78.312 bonds (distance) P-C4' energy: -74.511 flat angles C4'-P-C4' energy: -78.733 flat angles P-C4'-P energy: -70.418 tors. eta vs tors. theta energy: -59.908 Dist. restrs. and SS energy: 30.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1773.556458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.556458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.069720 (E_RNA) where: Base-Base interactions energy: -1240.329 where: short stacking energy: -524.911 Base-Backbone interact. energy: -1.785 local terms energy: -536.955537 where: bonds (distance) C4'-P energy: -111.615 bonds (distance) P-C4' energy: -99.069 flat angles C4'-P-C4' energy: -121.240 flat angles P-C4'-P energy: -67.938 tors. eta vs tors. theta energy: -137.093 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1728.358956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.358956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.149200 (E_RNA) where: Base-Base interactions energy: -1174.467 where: short stacking energy: -482.561 Base-Backbone interact. energy: -3.321 local terms energy: -552.361927 where: bonds (distance) C4'-P energy: -103.510 bonds (distance) P-C4' energy: -109.961 flat angles C4'-P-C4' energy: -117.681 flat angles P-C4'-P energy: -76.106 tors. eta vs tors. theta energy: -145.103 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1646.277982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.277982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.099296 (E_RNA) where: Base-Base interactions energy: -1126.812 where: short stacking energy: -470.218 Base-Backbone interact. energy: -4.634 local terms energy: -522.653977 where: bonds (distance) C4'-P energy: -109.668 bonds (distance) P-C4' energy: -101.298 flat angles C4'-P-C4' energy: -102.365 flat angles P-C4'-P energy: -66.438 tors. eta vs tors. theta energy: -142.885 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1607.987300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.987300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.371540 (E_RNA) where: Base-Base interactions energy: -1116.842 where: short stacking energy: -444.243 Base-Backbone interact. energy: 3.194 local terms energy: -496.723144 where: bonds (distance) C4'-P energy: -92.589 bonds (distance) P-C4' energy: -100.830 flat angles C4'-P-C4' energy: -111.873 flat angles P-C4'-P energy: -69.596 tors. eta vs tors. theta energy: -121.836 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1546.716543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.716543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.257583 (E_RNA) where: Base-Base interactions energy: -1075.557 where: short stacking energy: -441.679 Base-Backbone interact. energy: 1.227 local terms energy: -477.927921 where: bonds (distance) C4'-P energy: -91.510 bonds (distance) P-C4' energy: -93.758 flat angles C4'-P-C4' energy: -109.497 flat angles P-C4'-P energy: -62.138 tors. eta vs tors. theta energy: -121.024 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1480.624826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.624826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.597294 (E_RNA) where: Base-Base interactions energy: -1019.192 where: short stacking energy: -425.498 Base-Backbone interact. energy: 6.476 local terms energy: -470.880668 where: bonds (distance) C4'-P energy: -90.548 bonds (distance) P-C4' energy: -89.407 flat angles C4'-P-C4' energy: -91.126 flat angles P-C4'-P energy: -82.430 tors. eta vs tors. theta energy: -117.369 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1317.609544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.609544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.422644 (E_RNA) where: Base-Base interactions energy: -905.437 where: short stacking energy: -379.620 Base-Backbone interact. energy: 2.371 local terms energy: -426.356609 where: bonds (distance) C4'-P energy: -74.004 bonds (distance) P-C4' energy: -95.415 flat angles C4'-P-C4' energy: -86.469 flat angles P-C4'-P energy: -67.911 tors. eta vs tors. theta energy: -102.557 Dist. restrs. and SS energy: 11.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1350.044267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.044267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.185261 (E_RNA) where: Base-Base interactions energy: -931.428 where: short stacking energy: -390.377 Base-Backbone interact. energy: -0.408 local terms energy: -424.349751 where: bonds (distance) C4'-P energy: -74.065 bonds (distance) P-C4' energy: -91.504 flat angles C4'-P-C4' energy: -100.652 flat angles P-C4'-P energy: -64.928 tors. eta vs tors. theta energy: -93.201 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1245.869365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.869365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.387474 (E_RNA) where: Base-Base interactions energy: -915.705 where: short stacking energy: -360.446 Base-Backbone interact. energy: 5.097 local terms energy: -357.778752 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -92.020 flat angles C4'-P-C4' energy: -91.829 flat angles P-C4'-P energy: -46.010 tors. eta vs tors. theta energy: -69.442 Dist. restrs. and SS energy: 22.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1107.999961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.999961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.681184 (E_RNA) where: Base-Base interactions energy: -797.049 where: short stacking energy: -301.136 Base-Backbone interact. energy: 0.214 local terms energy: -334.846422 where: bonds (distance) C4'-P energy: -67.586 bonds (distance) P-C4' energy: -81.437 flat angles C4'-P-C4' energy: -77.275 flat angles P-C4'-P energy: -57.639 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 23.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1766.213179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.213179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.992942 (E_RNA) where: Base-Base interactions energy: -1222.583 where: short stacking energy: -513.888 Base-Backbone interact. energy: 1.293 local terms energy: -550.703188 where: bonds (distance) C4'-P energy: -103.667 bonds (distance) P-C4' energy: -110.351 flat angles C4'-P-C4' energy: -119.599 flat angles P-C4'-P energy: -73.959 tors. eta vs tors. theta energy: -143.127 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1727.629894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.629894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.584316 (E_RNA) where: Base-Base interactions energy: -1195.068 where: short stacking energy: -518.276 Base-Backbone interact. energy: -2.796 local terms energy: -531.719897 where: bonds (distance) C4'-P energy: -98.913 bonds (distance) P-C4' energy: -98.323 flat angles C4'-P-C4' energy: -117.262 flat angles P-C4'-P energy: -69.111 tors. eta vs tors. theta energy: -148.111 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1638.083659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.083659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.106536 (E_RNA) where: Base-Base interactions energy: -1107.830 where: short stacking energy: -485.995 Base-Backbone interact. energy: -3.236 local terms energy: -536.041110 where: bonds (distance) C4'-P energy: -107.099 bonds (distance) P-C4' energy: -106.703 flat angles C4'-P-C4' energy: -107.904 flat angles P-C4'-P energy: -80.049 tors. eta vs tors. theta energy: -134.286 Dist. restrs. and SS energy: 9.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1599.891038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.891038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.246282 (E_RNA) where: Base-Base interactions energy: -1108.982 where: short stacking energy: -441.461 Base-Backbone interact. energy: 3.088 local terms energy: -496.352270 where: bonds (distance) C4'-P energy: -94.914 bonds (distance) P-C4' energy: -94.650 flat angles C4'-P-C4' energy: -102.867 flat angles P-C4'-P energy: -81.180 tors. eta vs tors. theta energy: -122.742 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1563.422879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.422879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.165724 (E_RNA) where: Base-Base interactions energy: -1108.931 where: short stacking energy: -436.516 Base-Backbone interact. energy: -0.259 local terms energy: -457.975269 where: bonds (distance) C4'-P energy: -92.721 bonds (distance) P-C4' energy: -89.056 flat angles C4'-P-C4' energy: -104.541 flat angles P-C4'-P energy: -70.616 tors. eta vs tors. theta energy: -101.042 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1494.905911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.905911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.862294 (E_RNA) where: Base-Base interactions energy: -1051.292 where: short stacking energy: -432.078 Base-Backbone interact. energy: -2.761 local terms energy: -446.809405 where: bonds (distance) C4'-P energy: -85.786 bonds (distance) P-C4' energy: -81.596 flat angles C4'-P-C4' energy: -96.217 flat angles P-C4'-P energy: -67.722 tors. eta vs tors. theta energy: -115.488 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1347.718058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.718058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.753832 (E_RNA) where: Base-Base interactions energy: -934.665 where: short stacking energy: -393.266 Base-Backbone interact. energy: 0.328 local terms energy: -423.417381 where: bonds (distance) C4'-P energy: -88.783 bonds (distance) P-C4' energy: -62.940 flat angles C4'-P-C4' energy: -104.704 flat angles P-C4'-P energy: -58.734 tors. eta vs tors. theta energy: -108.257 Dist. restrs. and SS energy: 10.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1276.706843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.706843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.548155 (E_RNA) where: Base-Base interactions energy: -889.961 where: short stacking energy: -367.600 Base-Backbone interact. energy: 7.381 local terms energy: -399.967890 where: bonds (distance) C4'-P energy: -77.222 bonds (distance) P-C4' energy: -89.784 flat angles C4'-P-C4' energy: -87.390 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -92.718 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1255.797523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.797523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.533147 (E_RNA) where: Base-Base interactions energy: -877.226 where: short stacking energy: -342.810 Base-Backbone interact. energy: -1.500 local terms energy: -387.806825 where: bonds (distance) C4'-P energy: -96.976 bonds (distance) P-C4' energy: -84.329 flat angles C4'-P-C4' energy: -74.767 flat angles P-C4'-P energy: -53.130 tors. eta vs tors. theta energy: -78.605 Dist. restrs. and SS energy: 10.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1070.978212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.978212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.756765 (E_RNA) where: Base-Base interactions energy: -769.189 where: short stacking energy: -282.954 Base-Backbone interact. energy: 3.076 local terms energy: -319.643979 where: bonds (distance) C4'-P energy: -77.506 bonds (distance) P-C4' energy: -73.059 flat angles C4'-P-C4' energy: -84.608 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: 14.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1760.240827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.240827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.221134 (E_RNA) where: Base-Base interactions energy: -1221.242 where: short stacking energy: -504.260 Base-Backbone interact. energy: -3.029 local terms energy: -539.950450 where: bonds (distance) C4'-P energy: -104.448 bonds (distance) P-C4' energy: -100.639 flat angles C4'-P-C4' energy: -118.935 flat angles P-C4'-P energy: -77.943 tors. eta vs tors. theta energy: -137.985 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1715.134282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.134282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.404707 (E_RNA) where: Base-Base interactions energy: -1189.088 where: short stacking energy: -523.576 Base-Backbone interact. energy: -1.352 local terms energy: -525.965234 where: bonds (distance) C4'-P energy: -100.387 bonds (distance) P-C4' energy: -92.904 flat angles C4'-P-C4' energy: -117.727 flat angles P-C4'-P energy: -75.044 tors. eta vs tors. theta energy: -139.903 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1695.547747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.547747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.687418 (E_RNA) where: Base-Base interactions energy: -1169.751 where: short stacking energy: -493.563 Base-Backbone interact. energy: -4.355 local terms energy: -528.581382 where: bonds (distance) C4'-P energy: -100.017 bonds (distance) P-C4' energy: -100.064 flat angles C4'-P-C4' energy: -117.099 flat angles P-C4'-P energy: -64.210 tors. eta vs tors. theta energy: -147.191 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1607.879917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.879917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.481933 (E_RNA) where: Base-Base interactions energy: -1131.474 where: short stacking energy: -460.792 Base-Backbone interact. energy: -1.442 local terms energy: -477.566092 where: bonds (distance) C4'-P energy: -97.817 bonds (distance) P-C4' energy: -92.122 flat angles C4'-P-C4' energy: -104.562 flat angles P-C4'-P energy: -66.007 tors. eta vs tors. theta energy: -117.058 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1528.991396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.991396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.907401 (E_RNA) where: Base-Base interactions energy: -1068.528 where: short stacking energy: -444.002 Base-Backbone interact. energy: 0.022 local terms energy: -463.401136 where: bonds (distance) C4'-P energy: -91.856 bonds (distance) P-C4' energy: -75.568 flat angles C4'-P-C4' energy: -109.297 flat angles P-C4'-P energy: -61.591 tors. eta vs tors. theta energy: -125.089 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1506.869055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.869055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.128575 (E_RNA) where: Base-Base interactions energy: -1036.578 where: short stacking energy: -423.163 Base-Backbone interact. energy: 1.891 local terms energy: -477.441849 where: bonds (distance) C4'-P energy: -91.934 bonds (distance) P-C4' energy: -94.751 flat angles C4'-P-C4' energy: -110.209 flat angles P-C4'-P energy: -61.979 tors. eta vs tors. theta energy: -118.569 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1386.465768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.465768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.357547 (E_RNA) where: Base-Base interactions energy: -951.276 where: short stacking energy: -423.049 Base-Backbone interact. energy: 4.174 local terms energy: -443.255905 where: bonds (distance) C4'-P energy: -80.561 bonds (distance) P-C4' energy: -102.780 flat angles C4'-P-C4' energy: -86.455 flat angles P-C4'-P energy: -65.829 tors. eta vs tors. theta energy: -107.630 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1297.991461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.991461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.263384 (E_RNA) where: Base-Base interactions energy: -941.349 where: short stacking energy: -345.480 Base-Backbone interact. energy: 6.075 local terms energy: -374.989461 where: bonds (distance) C4'-P energy: -86.285 bonds (distance) P-C4' energy: -88.067 flat angles C4'-P-C4' energy: -75.929 flat angles P-C4'-P energy: -49.883 tors. eta vs tors. theta energy: -74.825 Dist. restrs. and SS energy: 12.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1215.648547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.648547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.686797 (E_RNA) where: Base-Base interactions energy: -833.008 where: short stacking energy: -358.210 Base-Backbone interact. energy: -1.694 local terms energy: -388.985448 where: bonds (distance) C4'-P energy: -85.515 bonds (distance) P-C4' energy: -88.332 flat angles C4'-P-C4' energy: -64.815 flat angles P-C4'-P energy: -58.940 tors. eta vs tors. theta energy: -91.384 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1041.337871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.337871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.488762 (E_RNA) where: Base-Base interactions energy: -757.600 where: short stacking energy: -285.246 Base-Backbone interact. energy: 2.288 local terms energy: -302.176886 where: bonds (distance) C4'-P energy: -68.847 bonds (distance) P-C4' energy: -76.064 flat angles C4'-P-C4' energy: -64.428 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 16.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1792.774367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.774367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.788257 (E_RNA) where: Base-Base interactions energy: -1229.267 where: short stacking energy: -539.027 Base-Backbone interact. energy: 0.728 local terms energy: -565.249385 where: bonds (distance) C4'-P energy: -111.710 bonds (distance) P-C4' energy: -115.744 flat angles C4'-P-C4' energy: -109.712 flat angles P-C4'-P energy: -69.830 tors. eta vs tors. theta energy: -158.253 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1748.300683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.300683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.172920 (E_RNA) where: Base-Base interactions energy: -1208.186 where: short stacking energy: -517.473 Base-Backbone interact. energy: 3.361 local terms energy: -546.347750 where: bonds (distance) C4'-P energy: -103.998 bonds (distance) P-C4' energy: -91.241 flat angles C4'-P-C4' energy: -122.741 flat angles P-C4'-P energy: -80.613 tors. eta vs tors. theta energy: -147.755 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1668.383706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.383706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.795726 (E_RNA) where: Base-Base interactions energy: -1170.862 where: short stacking energy: -499.297 Base-Backbone interact. energy: -3.617 local terms energy: -501.316607 where: bonds (distance) C4'-P energy: -79.964 bonds (distance) P-C4' energy: -103.299 flat angles C4'-P-C4' energy: -122.420 flat angles P-C4'-P energy: -60.299 tors. eta vs tors. theta energy: -135.335 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1600.318102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.318102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.941189 (E_RNA) where: Base-Base interactions energy: -1096.697 where: short stacking energy: -426.657 Base-Backbone interact. energy: -2.464 local terms energy: -502.780185 where: bonds (distance) C4'-P energy: -102.676 bonds (distance) P-C4' energy: -108.231 flat angles C4'-P-C4' energy: -108.867 flat angles P-C4'-P energy: -74.673 tors. eta vs tors. theta energy: -108.333 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1556.774704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.774704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.947041 (E_RNA) where: Base-Base interactions energy: -1070.414 where: short stacking energy: -437.130 Base-Backbone interact. energy: 0.682 local terms energy: -489.215297 where: bonds (distance) C4'-P energy: -89.711 bonds (distance) P-C4' energy: -102.763 flat angles C4'-P-C4' energy: -100.087 flat angles P-C4'-P energy: -84.266 tors. eta vs tors. theta energy: -112.388 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1498.539074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.539074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.998341 (E_RNA) where: Base-Base interactions energy: -1036.193 where: short stacking energy: -419.407 Base-Backbone interact. energy: -0.004 local terms energy: -465.801593 where: bonds (distance) C4'-P energy: -81.800 bonds (distance) P-C4' energy: -92.367 flat angles C4'-P-C4' energy: -98.184 flat angles P-C4'-P energy: -74.025 tors. eta vs tors. theta energy: -119.427 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1344.998220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.998220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.623902 (E_RNA) where: Base-Base interactions energy: -935.492 where: short stacking energy: -393.372 Base-Backbone interact. energy: -0.281 local terms energy: -414.850072 where: bonds (distance) C4'-P energy: -78.470 bonds (distance) P-C4' energy: -98.507 flat angles C4'-P-C4' energy: -89.405 flat angles P-C4'-P energy: -57.639 tors. eta vs tors. theta energy: -90.828 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1268.341065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.341065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.995533 (E_RNA) where: Base-Base interactions energy: -917.967 where: short stacking energy: -338.732 Base-Backbone interact. energy: -2.237 local terms energy: -355.791973 where: bonds (distance) C4'-P energy: -80.101 bonds (distance) P-C4' energy: -84.916 flat angles C4'-P-C4' energy: -77.096 flat angles P-C4'-P energy: -48.500 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1251.677373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.677373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.444179 (E_RNA) where: Base-Base interactions energy: -871.743 where: short stacking energy: -374.898 Base-Backbone interact. energy: -0.552 local terms energy: -390.149468 where: bonds (distance) C4'-P energy: -79.020 bonds (distance) P-C4' energy: -98.271 flat angles C4'-P-C4' energy: -72.605 flat angles P-C4'-P energy: -55.005 tors. eta vs tors. theta energy: -85.249 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1057.596274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.596274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.195812 (E_RNA) where: Base-Base interactions energy: -735.496 where: short stacking energy: -276.185 Base-Backbone interact. energy: 9.070 local terms energy: -347.770450 where: bonds (distance) C4'-P energy: -82.587 bonds (distance) P-C4' energy: -84.851 flat angles C4'-P-C4' energy: -89.347 flat angles P-C4'-P energy: -47.362 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 16.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1791.490622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.490622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.239087 (E_RNA) where: Base-Base interactions energy: -1232.320 where: short stacking energy: -520.512 Base-Backbone interact. energy: -3.862 local terms energy: -556.057522 where: bonds (distance) C4'-P energy: -98.476 bonds (distance) P-C4' energy: -107.112 flat angles C4'-P-C4' energy: -118.112 flat angles P-C4'-P energy: -80.916 tors. eta vs tors. theta energy: -151.441 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1732.853767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.853767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.847791 (E_RNA) where: Base-Base interactions energy: -1186.331 where: short stacking energy: -466.628 Base-Backbone interact. energy: -1.465 local terms energy: -548.050960 where: bonds (distance) C4'-P energy: -100.738 bonds (distance) P-C4' energy: -114.752 flat angles C4'-P-C4' energy: -113.730 flat angles P-C4'-P energy: -78.363 tors. eta vs tors. theta energy: -140.468 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1644.054054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.054054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.160900 (E_RNA) where: Base-Base interactions energy: -1146.719 where: short stacking energy: -486.472 Base-Backbone interact. energy: -1.430 local terms energy: -504.011579 where: bonds (distance) C4'-P energy: -98.078 bonds (distance) P-C4' energy: -89.818 flat angles C4'-P-C4' energy: -104.641 flat angles P-C4'-P energy: -64.447 tors. eta vs tors. theta energy: -147.028 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1659.458653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.458653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.740667 (E_RNA) where: Base-Base interactions energy: -1157.132 where: short stacking energy: -474.283 Base-Backbone interact. energy: -2.488 local terms energy: -503.120831 where: bonds (distance) C4'-P energy: -98.756 bonds (distance) P-C4' energy: -101.265 flat angles C4'-P-C4' energy: -119.141 flat angles P-C4'-P energy: -55.514 tors. eta vs tors. theta energy: -128.444 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1582.937940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.937940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.177976 (E_RNA) where: Base-Base interactions energy: -1083.466 where: short stacking energy: -443.030 Base-Backbone interact. energy: -1.488 local terms energy: -500.223457 where: bonds (distance) C4'-P energy: -94.535 bonds (distance) P-C4' energy: -105.372 flat angles C4'-P-C4' energy: -100.368 flat angles P-C4'-P energy: -72.847 tors. eta vs tors. theta energy: -127.102 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1463.947390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.947390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.019273 (E_RNA) where: Base-Base interactions energy: -1028.009 where: short stacking energy: -418.472 Base-Backbone interact. energy: -0.083 local terms energy: -440.927318 where: bonds (distance) C4'-P energy: -92.464 bonds (distance) P-C4' energy: -88.544 flat angles C4'-P-C4' energy: -97.907 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -114.067 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1356.916936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.159058 (E_RNA) where: Base-Base interactions energy: -933.779 where: short stacking energy: -387.968 Base-Backbone interact. energy: -0.123 local terms energy: -427.257591 where: bonds (distance) C4'-P energy: -81.726 bonds (distance) P-C4' energy: -86.364 flat angles C4'-P-C4' energy: -99.423 flat angles P-C4'-P energy: -59.666 tors. eta vs tors. theta energy: -100.079 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1310.078635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.078635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.408655 (E_RNA) where: Base-Base interactions energy: -903.306 where: short stacking energy: -360.954 Base-Backbone interact. energy: 1.411 local terms energy: -413.513936 where: bonds (distance) C4'-P energy: -91.368 bonds (distance) P-C4' energy: -95.537 flat angles C4'-P-C4' energy: -97.327 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -86.056 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1232.805712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.805712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.018810 (E_RNA) where: Base-Base interactions energy: -890.046 where: short stacking energy: -344.870 Base-Backbone interact. energy: -1.664 local terms energy: -354.308623 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -91.509 flat angles C4'-P-C4' energy: -70.593 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -77.347 Dist. restrs. and SS energy: 13.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1064.099455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.099455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.742524 (E_RNA) where: Base-Base interactions energy: -733.258 where: short stacking energy: -279.685 Base-Backbone interact. energy: -0.850 local terms energy: -346.634062 where: bonds (distance) C4'-P energy: -80.471 bonds (distance) P-C4' energy: -79.414 flat angles C4'-P-C4' energy: -87.496 flat angles P-C4'-P energy: -47.914 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 16.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1825.802577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.802577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.568187 (E_RNA) where: Base-Base interactions energy: -1271.136 where: short stacking energy: -528.899 Base-Backbone interact. energy: -1.457 local terms energy: -555.975673 where: bonds (distance) C4'-P energy: -102.564 bonds (distance) P-C4' energy: -109.932 flat angles C4'-P-C4' energy: -120.404 flat angles P-C4'-P energy: -74.900 tors. eta vs tors. theta energy: -148.176 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1736.337586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.337586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.835980 (E_RNA) where: Base-Base interactions energy: -1191.850 where: short stacking energy: -512.114 Base-Backbone interact. energy: -2.822 local terms energy: -543.164607 where: bonds (distance) C4'-P energy: -94.778 bonds (distance) P-C4' energy: -99.986 flat angles C4'-P-C4' energy: -111.234 flat angles P-C4'-P energy: -84.079 tors. eta vs tors. theta energy: -153.087 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1661.045612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.045612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.207292 (E_RNA) where: Base-Base interactions energy: -1149.562 where: short stacking energy: -483.452 Base-Backbone interact. energy: -2.350 local terms energy: -519.295746 where: bonds (distance) C4'-P energy: -98.904 bonds (distance) P-C4' energy: -94.413 flat angles C4'-P-C4' energy: -115.021 flat angles P-C4'-P energy: -65.679 tors. eta vs tors. theta energy: -145.278 Dist. restrs. and SS energy: 10.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1650.058746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.058746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.591817 (E_RNA) where: Base-Base interactions energy: -1200.390 where: short stacking energy: -491.046 Base-Backbone interact. energy: -0.631 local terms energy: -451.570967 where: bonds (distance) C4'-P energy: -73.154 bonds (distance) P-C4' energy: -81.762 flat angles C4'-P-C4' energy: -104.865 flat angles P-C4'-P energy: -61.785 tors. eta vs tors. theta energy: -130.004 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1559.465353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.465353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.023217 (E_RNA) where: Base-Base interactions energy: -1102.638 where: short stacking energy: -460.337 Base-Backbone interact. energy: 1.320 local terms energy: -461.705194 where: bonds (distance) C4'-P energy: -84.791 bonds (distance) P-C4' energy: -88.631 flat angles C4'-P-C4' energy: -86.891 flat angles P-C4'-P energy: -74.817 tors. eta vs tors. theta energy: -126.575 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1471.592748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.592748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.110609 (E_RNA) where: Base-Base interactions energy: -1028.606 where: short stacking energy: -415.607 Base-Backbone interact. energy: 3.823 local terms energy: -455.327368 where: bonds (distance) C4'-P energy: -80.763 bonds (distance) P-C4' energy: -94.195 flat angles C4'-P-C4' energy: -105.456 flat angles P-C4'-P energy: -66.303 tors. eta vs tors. theta energy: -108.610 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1367.446891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.446891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.336221 (E_RNA) where: Base-Base interactions energy: -930.339 where: short stacking energy: -377.963 Base-Backbone interact. energy: -1.880 local terms energy: -442.117189 where: bonds (distance) C4'-P energy: -89.617 bonds (distance) P-C4' energy: -94.942 flat angles C4'-P-C4' energy: -93.282 flat angles P-C4'-P energy: -67.052 tors. eta vs tors. theta energy: -97.223 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1346.376574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.376574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.584101 (E_RNA) where: Base-Base interactions energy: -945.564 where: short stacking energy: -386.494 Base-Backbone interact. energy: 2.220 local terms energy: -406.239648 where: bonds (distance) C4'-P energy: -78.339 bonds (distance) P-C4' energy: -90.061 flat angles C4'-P-C4' energy: -101.165 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -91.738 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1257.315876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.315876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.396882 (E_RNA) where: Base-Base interactions energy: -899.798 where: short stacking energy: -360.104 Base-Backbone interact. energy: 0.402 local terms energy: -374.000861 where: bonds (distance) C4'-P energy: -80.864 bonds (distance) P-C4' energy: -78.597 flat angles C4'-P-C4' energy: -87.139 flat angles P-C4'-P energy: -51.791 tors. eta vs tors. theta energy: -75.610 Dist. restrs. and SS energy: 16.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1032.070967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.070967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.251842 (E_RNA) where: Base-Base interactions energy: -712.658 where: short stacking energy: -255.571 Base-Backbone interact. energy: -4.368 local terms energy: -335.225895 where: bonds (distance) C4'-P energy: -82.210 bonds (distance) P-C4' energy: -81.748 flat angles C4'-P-C4' energy: -81.293 flat angles P-C4'-P energy: -47.249 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 20.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1786.442357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.442357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.981472 (E_RNA) where: Base-Base interactions energy: -1236.536 where: short stacking energy: -510.172 Base-Backbone interact. energy: -0.356 local terms energy: -553.089375 where: bonds (distance) C4'-P energy: -89.184 bonds (distance) P-C4' energy: -103.881 flat angles C4'-P-C4' energy: -130.128 flat angles P-C4'-P energy: -84.585 tors. eta vs tors. theta energy: -145.312 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1755.169067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.169067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.400699 (E_RNA) where: Base-Base interactions energy: -1227.023 where: short stacking energy: -509.580 Base-Backbone interact. energy: -3.690 local terms energy: -526.688062 where: bonds (distance) C4'-P energy: -96.790 bonds (distance) P-C4' energy: -81.700 flat angles C4'-P-C4' energy: -122.002 flat angles P-C4'-P energy: -75.667 tors. eta vs tors. theta energy: -150.528 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1618.358345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.358345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.588122 (E_RNA) where: Base-Base interactions energy: -1130.504 where: short stacking energy: -470.950 Base-Backbone interact. energy: 0.422 local terms energy: -497.506531 where: bonds (distance) C4'-P energy: -97.318 bonds (distance) P-C4' energy: -103.203 flat angles C4'-P-C4' energy: -114.205 flat angles P-C4'-P energy: -52.921 tors. eta vs tors. theta energy: -129.860 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1666.721510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.721510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.178393 (E_RNA) where: Base-Base interactions energy: -1172.454 where: short stacking energy: -467.124 Base-Backbone interact. energy: 0.484 local terms energy: -497.207790 where: bonds (distance) C4'-P energy: -99.464 bonds (distance) P-C4' energy: -100.271 flat angles C4'-P-C4' energy: -104.441 flat angles P-C4'-P energy: -64.570 tors. eta vs tors. theta energy: -128.463 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1541.072598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.072598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.939256 (E_RNA) where: Base-Base interactions energy: -1056.655 where: short stacking energy: -423.765 Base-Backbone interact. energy: 1.420 local terms energy: -488.704145 where: bonds (distance) C4'-P energy: -97.232 bonds (distance) P-C4' energy: -91.952 flat angles C4'-P-C4' energy: -105.099 flat angles P-C4'-P energy: -69.448 tors. eta vs tors. theta energy: -124.974 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1496.653340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.653340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.728824 (E_RNA) where: Base-Base interactions energy: -1046.750 where: short stacking energy: -419.179 Base-Backbone interact. energy: 7.076 local terms energy: -462.054590 where: bonds (distance) C4'-P energy: -79.246 bonds (distance) P-C4' energy: -87.752 flat angles C4'-P-C4' energy: -111.551 flat angles P-C4'-P energy: -71.039 tors. eta vs tors. theta energy: -112.467 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1340.891512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.891512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.665552 (E_RNA) where: Base-Base interactions energy: -913.146 where: short stacking energy: -366.092 Base-Backbone interact. energy: 1.712 local terms energy: -436.231349 where: bonds (distance) C4'-P energy: -96.948 bonds (distance) P-C4' energy: -86.440 flat angles C4'-P-C4' energy: -103.262 flat angles P-C4'-P energy: -64.120 tors. eta vs tors. theta energy: -85.462 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1341.580941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.580941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.839567 (E_RNA) where: Base-Base interactions energy: -931.409 where: short stacking energy: -359.474 Base-Backbone interact. energy: 3.316 local terms energy: -416.747099 where: bonds (distance) C4'-P energy: -75.948 bonds (distance) P-C4' energy: -96.520 flat angles C4'-P-C4' energy: -95.012 flat angles P-C4'-P energy: -62.277 tors. eta vs tors. theta energy: -86.990 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1217.379690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.379690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.572587 (E_RNA) where: Base-Base interactions energy: -873.981 where: short stacking energy: -318.552 Base-Backbone interact. energy: -3.546 local terms energy: -356.045703 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -99.120 flat angles C4'-P-C4' energy: -77.561 flat angles P-C4'-P energy: -48.326 tors. eta vs tors. theta energy: -76.520 Dist. restrs. and SS energy: 16.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1089.948207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.948207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.908181 (E_RNA) where: Base-Base interactions energy: -763.649 where: short stacking energy: -292.401 Base-Backbone interact. energy: -2.077 local terms energy: -345.182586 where: bonds (distance) C4'-P energy: -81.117 bonds (distance) P-C4' energy: -92.612 flat angles C4'-P-C4' energy: -71.345 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -59.480 Dist. restrs. and SS energy: 20.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1767.615080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.615080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.173531 (E_RNA) where: Base-Base interactions energy: -1222.400 where: short stacking energy: -496.563 Base-Backbone interact. energy: -3.196 local terms energy: -545.577789 where: bonds (distance) C4'-P energy: -105.389 bonds (distance) P-C4' energy: -98.319 flat angles C4'-P-C4' energy: -122.554 flat angles P-C4'-P energy: -74.934 tors. eta vs tors. theta energy: -144.382 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1770.774673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.774673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.499092 (E_RNA) where: Base-Base interactions energy: -1240.959 where: short stacking energy: -526.471 Base-Backbone interact. energy: -3.141 local terms energy: -528.399085 where: bonds (distance) C4'-P energy: -87.297 bonds (distance) P-C4' energy: -100.483 flat angles C4'-P-C4' energy: -111.467 flat angles P-C4'-P energy: -75.457 tors. eta vs tors. theta energy: -153.695 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1697.983780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.983780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.217352 (E_RNA) where: Base-Base interactions energy: -1211.976 where: short stacking energy: -511.760 Base-Backbone interact. energy: 12.820 local terms energy: -502.062179 where: bonds (distance) C4'-P energy: -91.555 bonds (distance) P-C4' energy: -104.297 flat angles C4'-P-C4' energy: -106.551 flat angles P-C4'-P energy: -63.504 tors. eta vs tors. theta energy: -136.155 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1639.707950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.707950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.600643 (E_RNA) where: Base-Base interactions energy: -1120.429 where: short stacking energy: -472.360 Base-Backbone interact. energy: -1.820 local terms energy: -527.352306 where: bonds (distance) C4'-P energy: -92.146 bonds (distance) P-C4' energy: -112.318 flat angles C4'-P-C4' energy: -108.924 flat angles P-C4'-P energy: -81.557 tors. eta vs tors. theta energy: -132.408 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1512.692748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.904708 (E_RNA) where: Base-Base interactions energy: -1068.086 where: short stacking energy: -421.581 Base-Backbone interact. energy: -1.349 local terms energy: -446.470025 where: bonds (distance) C4'-P energy: -90.053 bonds (distance) P-C4' energy: -85.867 flat angles C4'-P-C4' energy: -102.471 flat angles P-C4'-P energy: -59.575 tors. eta vs tors. theta energy: -108.504 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1450.863686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.863686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.183478 (E_RNA) where: Base-Base interactions energy: -990.454 where: short stacking energy: -421.405 Base-Backbone interact. energy: 4.584 local terms energy: -473.314105 where: bonds (distance) C4'-P energy: -87.423 bonds (distance) P-C4' energy: -99.563 flat angles C4'-P-C4' energy: -99.636 flat angles P-C4'-P energy: -70.729 tors. eta vs tors. theta energy: -115.964 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1384.859658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.859658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.422039 (E_RNA) where: Base-Base interactions energy: -945.145 where: short stacking energy: -374.835 Base-Backbone interact. energy: -3.137 local terms energy: -438.140755 where: bonds (distance) C4'-P energy: -89.411 bonds (distance) P-C4' energy: -97.750 flat angles C4'-P-C4' energy: -90.709 flat angles P-C4'-P energy: -53.844 tors. eta vs tors. theta energy: -106.427 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1252.824119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.824119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.815533 (E_RNA) where: Base-Base interactions energy: -889.638 where: short stacking energy: -361.873 Base-Backbone interact. energy: 0.085 local terms energy: -376.262701 where: bonds (distance) C4'-P energy: -82.258 bonds (distance) P-C4' energy: -80.046 flat angles C4'-P-C4' energy: -87.436 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -84.318 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1212.878100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.878100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.367458 (E_RNA) where: Base-Base interactions energy: -835.465 where: short stacking energy: -323.885 Base-Backbone interact. energy: 3.033 local terms energy: -396.935579 where: bonds (distance) C4'-P energy: -94.159 bonds (distance) P-C4' energy: -89.541 flat angles C4'-P-C4' energy: -87.558 flat angles P-C4'-P energy: -55.647 tors. eta vs tors. theta energy: -70.031 Dist. restrs. and SS energy: 16.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1084.684218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.684218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.721467 (E_RNA) where: Base-Base interactions energy: -763.452 where: short stacking energy: -286.827 Base-Backbone interact. energy: 7.079 local terms energy: -349.348547 where: bonds (distance) C4'-P energy: -83.854 bonds (distance) P-C4' energy: -80.938 flat angles C4'-P-C4' energy: -84.939 flat angles P-C4'-P energy: -49.595 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 21.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1779.170136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.170136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.172933 (E_RNA) where: Base-Base interactions energy: -1228.512 where: short stacking energy: -522.115 Base-Backbone interact. energy: -2.674 local terms energy: -550.987616 where: bonds (distance) C4'-P energy: -104.499 bonds (distance) P-C4' energy: -111.837 flat angles C4'-P-C4' energy: -115.218 flat angles P-C4'-P energy: -69.644 tors. eta vs tors. theta energy: -149.790 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1765.865917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.865917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.352054 (E_RNA) where: Base-Base interactions energy: -1203.573 where: short stacking energy: -501.133 Base-Backbone interact. energy: 2.702 local terms energy: -566.480799 where: bonds (distance) C4'-P energy: -106.536 bonds (distance) P-C4' energy: -96.903 flat angles C4'-P-C4' energy: -119.305 flat angles P-C4'-P energy: -88.867 tors. eta vs tors. theta energy: -154.869 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1667.723890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.723890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.629332 (E_RNA) where: Base-Base interactions energy: -1154.248 where: short stacking energy: -480.984 Base-Backbone interact. energy: -1.815 local terms energy: -514.566825 where: bonds (distance) C4'-P energy: -92.671 bonds (distance) P-C4' energy: -92.593 flat angles C4'-P-C4' energy: -101.478 flat angles P-C4'-P energy: -86.733 tors. eta vs tors. theta energy: -141.092 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1639.705564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.705564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.556636 (E_RNA) where: Base-Base interactions energy: -1136.771 where: short stacking energy: -474.780 Base-Backbone interact. energy: 0.381 local terms energy: -511.165928 where: bonds (distance) C4'-P energy: -109.097 bonds (distance) P-C4' energy: -90.969 flat angles C4'-P-C4' energy: -111.356 flat angles P-C4'-P energy: -62.322 tors. eta vs tors. theta energy: -137.422 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1529.524137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.524137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.509813 (E_RNA) where: Base-Base interactions energy: -1077.153 where: short stacking energy: -442.720 Base-Backbone interact. energy: -2.283 local terms energy: -454.073367 where: bonds (distance) C4'-P energy: -92.925 bonds (distance) P-C4' energy: -72.975 flat angles C4'-P-C4' energy: -97.875 flat angles P-C4'-P energy: -65.514 tors. eta vs tors. theta energy: -124.785 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1485.431374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.431374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.844817 (E_RNA) where: Base-Base interactions energy: -1027.923 where: short stacking energy: -408.645 Base-Backbone interact. energy: -1.062 local terms energy: -460.859412 where: bonds (distance) C4'-P energy: -83.280 bonds (distance) P-C4' energy: -94.498 flat angles C4'-P-C4' energy: -103.549 flat angles P-C4'-P energy: -62.819 tors. eta vs tors. theta energy: -116.713 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1384.240284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.240284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.293435 (E_RNA) where: Base-Base interactions energy: -964.984 where: short stacking energy: -402.509 Base-Backbone interact. energy: -0.825 local terms energy: -422.483896 where: bonds (distance) C4'-P energy: -95.829 bonds (distance) P-C4' energy: -78.144 flat angles C4'-P-C4' energy: -94.817 flat angles P-C4'-P energy: -54.412 tors. eta vs tors. theta energy: -99.282 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1228.523344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.523344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.432967 (E_RNA) where: Base-Base interactions energy: -851.699 where: short stacking energy: -328.281 Base-Backbone interact. energy: 0.975 local terms energy: -390.708205 where: bonds (distance) C4'-P energy: -85.578 bonds (distance) P-C4' energy: -84.803 flat angles C4'-P-C4' energy: -82.610 flat angles P-C4'-P energy: -54.230 tors. eta vs tors. theta energy: -83.488 Dist. restrs. and SS energy: 12.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1259.479569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.479569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.080515 (E_RNA) where: Base-Base interactions energy: -893.515 where: short stacking energy: -345.259 Base-Backbone interact. energy: 0.651 local terms energy: -381.216567 where: bonds (distance) C4'-P energy: -64.518 bonds (distance) P-C4' energy: -87.431 flat angles C4'-P-C4' energy: -95.610 flat angles P-C4'-P energy: -56.565 tors. eta vs tors. theta energy: -77.091 Dist. restrs. and SS energy: 14.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1061.190273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.190273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.929423 (E_RNA) where: Base-Base interactions energy: -746.059 where: short stacking energy: -265.601 Base-Backbone interact. energy: -2.203 local terms energy: -343.667137 where: bonds (distance) C4'-P energy: -89.517 bonds (distance) P-C4' energy: -85.583 flat angles C4'-P-C4' energy: -74.869 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -62.159 Dist. restrs. and SS energy: 30.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1774.304317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.304317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.391337 (E_RNA) where: Base-Base interactions energy: -1222.314 where: short stacking energy: -514.239 Base-Backbone interact. energy: -1.846 local terms energy: -551.231240 where: bonds (distance) C4'-P energy: -101.437 bonds (distance) P-C4' energy: -112.801 flat angles C4'-P-C4' energy: -112.194 flat angles P-C4'-P energy: -77.310 tors. eta vs tors. theta energy: -147.489 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1761.913618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.913618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.610064 (E_RNA) where: Base-Base interactions energy: -1221.364 where: short stacking energy: -516.159 Base-Backbone interact. energy: 5.547 local terms energy: -550.793230 where: bonds (distance) C4'-P energy: -111.935 bonds (distance) P-C4' energy: -88.251 flat angles C4'-P-C4' energy: -110.713 flat angles P-C4'-P energy: -79.125 tors. eta vs tors. theta energy: -160.770 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1704.663928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.663928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.949198 (E_RNA) where: Base-Base interactions energy: -1182.543 where: short stacking energy: -475.021 Base-Backbone interact. energy: 2.234 local terms energy: -526.640103 where: bonds (distance) C4'-P energy: -97.993 bonds (distance) P-C4' energy: -105.543 flat angles C4'-P-C4' energy: -116.960 flat angles P-C4'-P energy: -65.950 tors. eta vs tors. theta energy: -140.193 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1661.707736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.707736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.948938 (E_RNA) where: Base-Base interactions energy: -1153.799 where: short stacking energy: -492.003 Base-Backbone interact. energy: 1.039 local terms energy: -518.189012 where: bonds (distance) C4'-P energy: -111.625 bonds (distance) P-C4' energy: -93.157 flat angles C4'-P-C4' energy: -96.536 flat angles P-C4'-P energy: -70.310 tors. eta vs tors. theta energy: -146.561 Dist. restrs. and SS energy: 9.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1500.138446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.138446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.772327 (E_RNA) where: Base-Base interactions energy: -1048.310 where: short stacking energy: -430.525 Base-Backbone interact. energy: 0.125 local terms energy: -458.587192 where: bonds (distance) C4'-P energy: -79.602 bonds (distance) P-C4' energy: -80.858 flat angles C4'-P-C4' energy: -104.354 flat angles P-C4'-P energy: -76.140 tors. eta vs tors. theta energy: -117.634 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1432.186172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.186172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.657621 (E_RNA) where: Base-Base interactions energy: -1006.644 where: short stacking energy: -395.657 Base-Backbone interact. energy: 0.752 local terms energy: -427.765404 where: bonds (distance) C4'-P energy: -111.798 bonds (distance) P-C4' energy: -70.241 flat angles C4'-P-C4' energy: -92.609 flat angles P-C4'-P energy: -53.201 tors. eta vs tors. theta energy: -99.915 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1406.194562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.194562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.843564 (E_RNA) where: Base-Base interactions energy: -978.125 where: short stacking energy: -407.882 Base-Backbone interact. energy: -2.621 local terms energy: -433.098397 where: bonds (distance) C4'-P energy: -90.294 bonds (distance) P-C4' energy: -80.554 flat angles C4'-P-C4' energy: -99.460 flat angles P-C4'-P energy: -52.604 tors. eta vs tors. theta energy: -110.186 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1262.460433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.460433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.305735 (E_RNA) where: Base-Base interactions energy: -878.896 where: short stacking energy: -361.415 Base-Backbone interact. energy: 0.797 local terms energy: -392.207524 where: bonds (distance) C4'-P energy: -92.671 bonds (distance) P-C4' energy: -96.658 flat angles C4'-P-C4' energy: -75.386 flat angles P-C4'-P energy: -46.460 tors. eta vs tors. theta energy: -81.032 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1235.712259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.712259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.045644 (E_RNA) where: Base-Base interactions energy: -871.997 where: short stacking energy: -327.007 Base-Backbone interact. energy: -0.436 local terms energy: -382.612386 where: bonds (distance) C4'-P energy: -89.298 bonds (distance) P-C4' energy: -77.454 flat angles C4'-P-C4' energy: -94.063 flat angles P-C4'-P energy: -51.699 tors. eta vs tors. theta energy: -70.099 Dist. restrs. and SS energy: 19.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1083.162500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.162500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.209028 (E_RNA) where: Base-Base interactions energy: -764.979 where: short stacking energy: -284.847 Base-Backbone interact. energy: 3.697 local terms energy: -336.927006 where: bonds (distance) C4'-P energy: -69.305 bonds (distance) P-C4' energy: -80.211 flat angles C4'-P-C4' energy: -72.660 flat angles P-C4'-P energy: -61.125 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: 15.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1787.024667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.024667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.661714 (E_RNA) where: Base-Base interactions energy: -1231.301 where: short stacking energy: -516.472 Base-Backbone interact. energy: -2.954 local terms energy: -553.406322 where: bonds (distance) C4'-P energy: -100.311 bonds (distance) P-C4' energy: -100.392 flat angles C4'-P-C4' energy: -120.061 flat angles P-C4'-P energy: -76.714 tors. eta vs tors. theta energy: -155.928 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1746.889354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.889354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.290476 (E_RNA) where: Base-Base interactions energy: -1215.997 where: short stacking energy: -513.306 Base-Backbone interact. energy: -2.235 local terms energy: -531.058576 where: bonds (distance) C4'-P energy: -116.727 bonds (distance) P-C4' energy: -94.186 flat angles C4'-P-C4' energy: -112.306 flat angles P-C4'-P energy: -71.309 tors. eta vs tors. theta energy: -136.531 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1709.531339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.531339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.603510 (E_RNA) where: Base-Base interactions energy: -1188.601 where: short stacking energy: -501.997 Base-Backbone interact. energy: -4.719 local terms energy: -521.284129 where: bonds (distance) C4'-P energy: -91.826 bonds (distance) P-C4' energy: -97.021 flat angles C4'-P-C4' energy: -113.748 flat angles P-C4'-P energy: -76.085 tors. eta vs tors. theta energy: -142.604 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1537.978110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.978110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.851972 (E_RNA) where: Base-Base interactions energy: -1044.952 where: short stacking energy: -431.308 Base-Backbone interact. energy: 1.382 local terms energy: -496.281942 where: bonds (distance) C4'-P energy: -88.569 bonds (distance) P-C4' energy: -113.212 flat angles C4'-P-C4' energy: -110.422 flat angles P-C4'-P energy: -66.970 tors. eta vs tors. theta energy: -117.108 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1567.226505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.226505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.762793 (E_RNA) where: Base-Base interactions energy: -1074.362 where: short stacking energy: -428.355 Base-Backbone interact. energy: -0.652 local terms energy: -499.748036 where: bonds (distance) C4'-P energy: -94.790 bonds (distance) P-C4' energy: -100.871 flat angles C4'-P-C4' energy: -110.118 flat angles P-C4'-P energy: -64.680 tors. eta vs tors. theta energy: -129.288 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1459.346858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.346858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.359052 (E_RNA) where: Base-Base interactions energy: -1000.001 where: short stacking energy: -389.181 Base-Backbone interact. energy: -1.400 local terms energy: -462.958117 where: bonds (distance) C4'-P energy: -92.089 bonds (distance) P-C4' energy: -96.688 flat angles C4'-P-C4' energy: -110.244 flat angles P-C4'-P energy: -60.730 tors. eta vs tors. theta energy: -103.207 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1365.255265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.255265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.313660 (E_RNA) where: Base-Base interactions energy: -952.278 where: short stacking energy: -369.807 Base-Backbone interact. energy: -1.160 local terms energy: -416.875080 where: bonds (distance) C4'-P energy: -73.721 bonds (distance) P-C4' energy: -101.286 flat angles C4'-P-C4' energy: -82.705 flat angles P-C4'-P energy: -69.303 tors. eta vs tors. theta energy: -89.860 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1292.792309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.792309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.842983 (E_RNA) where: Base-Base interactions energy: -908.367 where: short stacking energy: -351.259 Base-Backbone interact. energy: -1.350 local terms energy: -392.126664 where: bonds (distance) C4'-P energy: -70.316 bonds (distance) P-C4' energy: -101.375 flat angles C4'-P-C4' energy: -95.128 flat angles P-C4'-P energy: -55.601 tors. eta vs tors. theta energy: -69.706 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1232.895921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.895921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.737596 (E_RNA) where: Base-Base interactions energy: -843.475 where: short stacking energy: -321.633 Base-Backbone interact. energy: 4.417 local terms energy: -398.679875 where: bonds (distance) C4'-P energy: -90.503 bonds (distance) P-C4' energy: -84.589 flat angles C4'-P-C4' energy: -94.461 flat angles P-C4'-P energy: -55.761 tors. eta vs tors. theta energy: -73.366 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1083.851891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.851891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.899889 (E_RNA) where: Base-Base interactions energy: -772.621 where: short stacking energy: -309.903 Base-Backbone interact. energy: 0.121 local terms energy: -324.399369 where: bonds (distance) C4'-P energy: -74.730 bonds (distance) P-C4' energy: -81.296 flat angles C4'-P-C4' energy: -63.739 flat angles P-C4'-P energy: -47.582 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 13.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1818.102813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.102813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.377771 (E_RNA) where: Base-Base interactions energy: -1266.910 where: short stacking energy: -539.088 Base-Backbone interact. energy: 0.401 local terms energy: -552.868699 where: bonds (distance) C4'-P energy: -103.513 bonds (distance) P-C4' energy: -95.642 flat angles C4'-P-C4' energy: -113.036 flat angles P-C4'-P energy: -81.353 tors. eta vs tors. theta energy: -159.324 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1758.603926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.603926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.255146 (E_RNA) where: Base-Base interactions energy: -1226.148 where: short stacking energy: -497.791 Base-Backbone interact. energy: -0.552 local terms energy: -533.555382 where: bonds (distance) C4'-P energy: -103.189 bonds (distance) P-C4' energy: -104.123 flat angles C4'-P-C4' energy: -116.239 flat angles P-C4'-P energy: -72.037 tors. eta vs tors. theta energy: -137.966 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1684.928938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.928938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.786568 (E_RNA) where: Base-Base interactions energy: -1159.651 where: short stacking energy: -488.799 Base-Backbone interact. energy: -1.024 local terms energy: -529.112090 where: bonds (distance) C4'-P energy: -93.362 bonds (distance) P-C4' energy: -105.205 flat angles C4'-P-C4' energy: -111.291 flat angles P-C4'-P energy: -75.559 tors. eta vs tors. theta energy: -143.696 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1604.709383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.709383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.361456 (E_RNA) where: Base-Base interactions energy: -1111.769 where: short stacking energy: -485.366 Base-Backbone interact. energy: 1.405 local terms energy: -496.997230 where: bonds (distance) C4'-P energy: -89.547 bonds (distance) P-C4' energy: -86.814 flat angles C4'-P-C4' energy: -114.007 flat angles P-C4'-P energy: -83.422 tors. eta vs tors. theta energy: -123.208 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1577.844677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.844677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.705640 (E_RNA) where: Base-Base interactions energy: -1086.654 where: short stacking energy: -442.467 Base-Backbone interact. energy: -1.993 local terms energy: -496.059449 where: bonds (distance) C4'-P energy: -97.574 bonds (distance) P-C4' energy: -106.606 flat angles C4'-P-C4' energy: -102.611 flat angles P-C4'-P energy: -55.358 tors. eta vs tors. theta energy: -133.911 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1453.548819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.548819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.270567 (E_RNA) where: Base-Base interactions energy: -1011.206 where: short stacking energy: -383.484 Base-Backbone interact. energy: 2.919 local terms energy: -448.984089 where: bonds (distance) C4'-P energy: -97.784 bonds (distance) P-C4' energy: -93.502 flat angles C4'-P-C4' energy: -100.509 flat angles P-C4'-P energy: -66.661 tors. eta vs tors. theta energy: -90.528 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1347.775754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.775754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.760587 (E_RNA) where: Base-Base interactions energy: -937.863 where: short stacking energy: -387.843 Base-Backbone interact. energy: 5.534 local terms energy: -419.432028 where: bonds (distance) C4'-P energy: -77.278 bonds (distance) P-C4' energy: -91.799 flat angles C4'-P-C4' energy: -95.682 flat angles P-C4'-P energy: -62.673 tors. eta vs tors. theta energy: -92.000 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1289.969916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.969916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.659057 (E_RNA) where: Base-Base interactions energy: -930.333 where: short stacking energy: -347.612 Base-Backbone interact. energy: 1.211 local terms energy: -381.536381 where: bonds (distance) C4'-P energy: -69.728 bonds (distance) P-C4' energy: -94.611 flat angles C4'-P-C4' energy: -73.743 flat angles P-C4'-P energy: -61.518 tors. eta vs tors. theta energy: -81.937 Dist. restrs. and SS energy: 20.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1268.468764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.468764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.605785 (E_RNA) where: Base-Base interactions energy: -897.582 where: short stacking energy: -362.021 Base-Backbone interact. energy: -0.205 local terms energy: -377.819477 where: bonds (distance) C4'-P energy: -77.029 bonds (distance) P-C4' energy: -69.916 flat angles C4'-P-C4' energy: -102.750 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -88.682 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1123.787155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.787155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.533657 (E_RNA) where: Base-Base interactions energy: -793.307 where: short stacking energy: -319.191 Base-Backbone interact. energy: -5.546 local terms energy: -345.680617 where: bonds (distance) C4'-P energy: -79.187 bonds (distance) P-C4' energy: -72.214 flat angles C4'-P-C4' energy: -86.975 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: 20.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1775.634584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.634584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.351130 (E_RNA) where: Base-Base interactions energy: -1214.449 where: short stacking energy: -532.169 Base-Backbone interact. energy: -2.558 local terms energy: -559.344537 where: bonds (distance) C4'-P energy: -103.960 bonds (distance) P-C4' energy: -104.044 flat angles C4'-P-C4' energy: -114.766 flat angles P-C4'-P energy: -78.222 tors. eta vs tors. theta energy: -158.352 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1735.661116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.661116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.393112 (E_RNA) where: Base-Base interactions energy: -1214.883 where: short stacking energy: -514.761 Base-Backbone interact. energy: 0.252 local terms energy: -527.762721 where: bonds (distance) C4'-P energy: -93.737 bonds (distance) P-C4' energy: -106.477 flat angles C4'-P-C4' energy: -108.010 flat angles P-C4'-P energy: -78.018 tors. eta vs tors. theta energy: -141.521 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1711.028982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.028982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.696827 (E_RNA) where: Base-Base interactions energy: -1179.514 where: short stacking energy: -492.870 Base-Backbone interact. energy: -2.401 local terms energy: -531.781477 where: bonds (distance) C4'-P energy: -93.273 bonds (distance) P-C4' energy: -92.947 flat angles C4'-P-C4' energy: -114.502 flat angles P-C4'-P energy: -89.269 tors. eta vs tors. theta energy: -141.790 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1620.630094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.630094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.890628 (E_RNA) where: Base-Base interactions energy: -1132.630 where: short stacking energy: -461.017 Base-Backbone interact. energy: -3.575 local terms energy: -494.686528 where: bonds (distance) C4'-P energy: -86.254 bonds (distance) P-C4' energy: -88.087 flat angles C4'-P-C4' energy: -107.866 flat angles P-C4'-P energy: -76.575 tors. eta vs tors. theta energy: -135.905 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1522.371289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.371289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.402449 (E_RNA) where: Base-Base interactions energy: -1059.176 where: short stacking energy: -433.200 Base-Backbone interact. energy: -2.759 local terms energy: -464.467759 where: bonds (distance) C4'-P energy: -90.683 bonds (distance) P-C4' energy: -104.754 flat angles C4'-P-C4' energy: -91.743 flat angles P-C4'-P energy: -63.984 tors. eta vs tors. theta energy: -113.303 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1469.740950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.740950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.733377 (E_RNA) where: Base-Base interactions energy: -1039.241 where: short stacking energy: -416.800 Base-Backbone interact. energy: -2.708 local terms energy: -434.785031 where: bonds (distance) C4'-P energy: -79.924 bonds (distance) P-C4' energy: -84.416 flat angles C4'-P-C4' energy: -103.262 flat angles P-C4'-P energy: -62.058 tors. eta vs tors. theta energy: -105.125 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1394.154739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.154739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.857433 (E_RNA) where: Base-Base interactions energy: -965.493 where: short stacking energy: -392.043 Base-Backbone interact. energy: 3.327 local terms energy: -435.691359 where: bonds (distance) C4'-P energy: -87.388 bonds (distance) P-C4' energy: -89.747 flat angles C4'-P-C4' energy: -107.166 flat angles P-C4'-P energy: -49.343 tors. eta vs tors. theta energy: -102.047 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1308.603088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.603088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.860500 (E_RNA) where: Base-Base interactions energy: -892.461 where: short stacking energy: -375.521 Base-Backbone interact. energy: -0.171 local terms energy: -421.228588 where: bonds (distance) C4'-P energy: -73.302 bonds (distance) P-C4' energy: -93.340 flat angles C4'-P-C4' energy: -96.096 flat angles P-C4'-P energy: -65.085 tors. eta vs tors. theta energy: -93.405 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1242.500705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.500705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.596870 (E_RNA) where: Base-Base interactions energy: -879.041 where: short stacking energy: -348.057 Base-Backbone interact. energy: 0.763 local terms energy: -382.318573 where: bonds (distance) C4'-P energy: -63.475 bonds (distance) P-C4' energy: -92.110 flat angles C4'-P-C4' energy: -97.459 flat angles P-C4'-P energy: -53.725 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: 18.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1104.363719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.363719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.751838 (E_RNA) where: Base-Base interactions energy: -761.468 where: short stacking energy: -304.278 Base-Backbone interact. energy: 6.460 local terms energy: -365.743778 where: bonds (distance) C4'-P energy: -87.674 bonds (distance) P-C4' energy: -76.246 flat angles C4'-P-C4' energy: -85.787 flat angles P-C4'-P energy: -52.098 tors. eta vs tors. theta energy: -63.939 Dist. restrs. and SS energy: 16.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1783.220707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.220707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.073958 (E_RNA) where: Base-Base interactions energy: -1229.220 where: short stacking energy: -508.795 Base-Backbone interact. energy: -2.022 local terms energy: -554.831413 where: bonds (distance) C4'-P energy: -99.606 bonds (distance) P-C4' energy: -107.505 flat angles C4'-P-C4' energy: -115.912 flat angles P-C4'-P energy: -82.982 tors. eta vs tors. theta energy: -148.826 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1745.492518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.492518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.370126 (E_RNA) where: Base-Base interactions energy: -1179.468 where: short stacking energy: -499.861 Base-Backbone interact. energy: 0.902 local terms energy: -568.803403 where: bonds (distance) C4'-P energy: -110.102 bonds (distance) P-C4' energy: -110.944 flat angles C4'-P-C4' energy: -112.092 flat angles P-C4'-P energy: -81.184 tors. eta vs tors. theta energy: -154.481 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1725.545965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.545965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.809752 (E_RNA) where: Base-Base interactions energy: -1183.246 where: short stacking energy: -475.515 Base-Backbone interact. energy: -0.173 local terms energy: -543.390745 where: bonds (distance) C4'-P energy: -105.972 bonds (distance) P-C4' energy: -106.924 flat angles C4'-P-C4' energy: -108.101 flat angles P-C4'-P energy: -78.177 tors. eta vs tors. theta energy: -144.217 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1644.953102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.953102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.516598 (E_RNA) where: Base-Base interactions energy: -1149.232 where: short stacking energy: -479.706 Base-Backbone interact. energy: 2.854 local terms energy: -507.138542 where: bonds (distance) C4'-P energy: -90.935 bonds (distance) P-C4' energy: -95.430 flat angles C4'-P-C4' energy: -106.485 flat angles P-C4'-P energy: -73.835 tors. eta vs tors. theta energy: -140.453 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1558.498593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.498593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.179952 (E_RNA) where: Base-Base interactions energy: -1080.736 where: short stacking energy: -452.671 Base-Backbone interact. energy: -1.787 local terms energy: -479.656860 where: bonds (distance) C4'-P energy: -98.633 bonds (distance) P-C4' energy: -89.399 flat angles C4'-P-C4' energy: -103.641 flat angles P-C4'-P energy: -77.596 tors. eta vs tors. theta energy: -110.388 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1496.482996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.482996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.450520 (E_RNA) where: Base-Base interactions energy: -1033.139 where: short stacking energy: -407.421 Base-Backbone interact. energy: 1.147 local terms energy: -468.458216 where: bonds (distance) C4'-P energy: -89.042 bonds (distance) P-C4' energy: -93.262 flat angles C4'-P-C4' energy: -106.555 flat angles P-C4'-P energy: -63.485 tors. eta vs tors. theta energy: -116.114 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1423.651563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.651563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.746589 (E_RNA) where: Base-Base interactions energy: -974.881 where: short stacking energy: -396.832 Base-Backbone interact. energy: -1.348 local terms energy: -452.517447 where: bonds (distance) C4'-P energy: -96.660 bonds (distance) P-C4' energy: -84.860 flat angles C4'-P-C4' energy: -102.116 flat angles P-C4'-P energy: -59.466 tors. eta vs tors. theta energy: -109.415 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1343.094220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.094220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.031834 (E_RNA) where: Base-Base interactions energy: -930.606 where: short stacking energy: -379.630 Base-Backbone interact. energy: 2.118 local terms energy: -422.544085 where: bonds (distance) C4'-P energy: -72.405 bonds (distance) P-C4' energy: -96.539 flat angles C4'-P-C4' energy: -116.413 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -95.702 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1267.115090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.115090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.453472 (E_RNA) where: Base-Base interactions energy: -890.518 where: short stacking energy: -340.499 Base-Backbone interact. energy: -2.658 local terms energy: -396.277517 where: bonds (distance) C4'-P energy: -93.753 bonds (distance) P-C4' energy: -75.971 flat angles C4'-P-C4' energy: -80.186 flat angles P-C4'-P energy: -61.969 tors. eta vs tors. theta energy: -84.399 Dist. restrs. and SS energy: 22.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1098.611559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.611559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.647654 (E_RNA) where: Base-Base interactions energy: -793.308 where: short stacking energy: -316.039 Base-Backbone interact. energy: 12.487 local terms energy: -338.825915 where: bonds (distance) C4'-P energy: -65.105 bonds (distance) P-C4' energy: -96.145 flat angles C4'-P-C4' energy: -64.223 flat angles P-C4'-P energy: -50.715 tors. eta vs tors. theta energy: -62.639 Dist. restrs. and SS energy: 21.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1802.947740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.947740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.539877 (E_RNA) where: Base-Base interactions energy: -1246.023 where: short stacking energy: -524.378 Base-Backbone interact. energy: -2.101 local terms energy: -559.416426 where: bonds (distance) C4'-P energy: -104.702 bonds (distance) P-C4' energy: -107.400 flat angles C4'-P-C4' energy: -121.474 flat angles P-C4'-P energy: -83.281 tors. eta vs tors. theta energy: -142.559 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1730.508490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.508490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.460652 (E_RNA) where: Base-Base interactions energy: -1196.211 where: short stacking energy: -496.465 Base-Backbone interact. energy: -0.471 local terms energy: -536.778597 where: bonds (distance) C4'-P energy: -95.049 bonds (distance) P-C4' energy: -100.798 flat angles C4'-P-C4' energy: -115.150 flat angles P-C4'-P energy: -87.573 tors. eta vs tors. theta energy: -138.208 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1681.281304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.281304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.184873 (E_RNA) where: Base-Base interactions energy: -1158.604 where: short stacking energy: -491.292 Base-Backbone interact. energy: -3.794 local terms energy: -521.787549 where: bonds (distance) C4'-P energy: -72.716 bonds (distance) P-C4' energy: -109.086 flat angles C4'-P-C4' energy: -114.079 flat angles P-C4'-P energy: -86.932 tors. eta vs tors. theta energy: -138.976 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1596.393751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.393751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.621331 (E_RNA) where: Base-Base interactions energy: -1103.681 where: short stacking energy: -467.905 Base-Backbone interact. energy: -0.933 local terms energy: -498.008047 where: bonds (distance) C4'-P energy: -107.435 bonds (distance) P-C4' energy: -92.242 flat angles C4'-P-C4' energy: -107.862 flat angles P-C4'-P energy: -56.497 tors. eta vs tors. theta energy: -133.972 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1578.570096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.570096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.303441 (E_RNA) where: Base-Base interactions energy: -1104.925 where: short stacking energy: -441.379 Base-Backbone interact. energy: 3.732 local terms energy: -481.110317 where: bonds (distance) C4'-P energy: -81.848 bonds (distance) P-C4' energy: -98.960 flat angles C4'-P-C4' energy: -106.784 flat angles P-C4'-P energy: -74.700 tors. eta vs tors. theta energy: -118.818 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1447.594779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.594779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.450027 (E_RNA) where: Base-Base interactions energy: -1014.129 where: short stacking energy: -399.724 Base-Backbone interact. energy: -0.508 local terms energy: -435.812678 where: bonds (distance) C4'-P energy: -70.746 bonds (distance) P-C4' energy: -100.646 flat angles C4'-P-C4' energy: -100.537 flat angles P-C4'-P energy: -55.886 tors. eta vs tors. theta energy: -107.999 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1367.044595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.044595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.625097 (E_RNA) where: Base-Base interactions energy: -944.845 where: short stacking energy: -381.912 Base-Backbone interact. energy: -2.628 local terms energy: -426.151799 where: bonds (distance) C4'-P energy: -86.471 bonds (distance) P-C4' energy: -74.952 flat angles C4'-P-C4' energy: -94.140 flat angles P-C4'-P energy: -70.593 tors. eta vs tors. theta energy: -99.997 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1293.861043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.861043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.531767 (E_RNA) where: Base-Base interactions energy: -867.511 where: short stacking energy: -342.604 Base-Backbone interact. energy: -3.409 local terms energy: -427.611524 where: bonds (distance) C4'-P energy: -96.124 bonds (distance) P-C4' energy: -100.573 flat angles C4'-P-C4' energy: -95.166 flat angles P-C4'-P energy: -52.686 tors. eta vs tors. theta energy: -83.063 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1244.447912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.447912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.599687 (E_RNA) where: Base-Base interactions energy: -867.532 where: short stacking energy: -308.426 Base-Backbone interact. energy: -0.233 local terms energy: -392.834643 where: bonds (distance) C4'-P energy: -88.714 bonds (distance) P-C4' energy: -86.208 flat angles C4'-P-C4' energy: -84.553 flat angles P-C4'-P energy: -54.858 tors. eta vs tors. theta energy: -78.502 Dist. restrs. and SS energy: 16.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1101.715645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.715645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.611377 (E_RNA) where: Base-Base interactions energy: -763.995 where: short stacking energy: -297.842 Base-Backbone interact. energy: -3.597 local terms energy: -352.019566 where: bonds (distance) C4'-P energy: -73.948 bonds (distance) P-C4' energy: -75.993 flat angles C4'-P-C4' energy: -91.567 flat angles P-C4'-P energy: -52.150 tors. eta vs tors. theta energy: -58.362 Dist. restrs. and SS energy: 17.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1795.467538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.467538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.333817 (E_RNA) where: Base-Base interactions energy: -1267.549 where: short stacking energy: -513.441 Base-Backbone interact. energy: -2.497 local terms energy: -530.287481 where: bonds (distance) C4'-P energy: -89.845 bonds (distance) P-C4' energy: -103.634 flat angles C4'-P-C4' energy: -121.812 flat angles P-C4'-P energy: -69.488 tors. eta vs tors. theta energy: -145.509 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1743.029132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.029132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.986926 (E_RNA) where: Base-Base interactions energy: -1209.138 where: short stacking energy: -484.678 Base-Backbone interact. energy: 6.405 local terms energy: -541.254068 where: bonds (distance) C4'-P energy: -99.158 bonds (distance) P-C4' energy: -106.305 flat angles C4'-P-C4' energy: -116.507 flat angles P-C4'-P energy: -79.618 tors. eta vs tors. theta energy: -139.667 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1716.090244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.090244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.616292 (E_RNA) where: Base-Base interactions energy: -1158.222 where: short stacking energy: -484.410 Base-Backbone interact. energy: -0.677 local terms energy: -558.716967 where: bonds (distance) C4'-P energy: -98.115 bonds (distance) P-C4' energy: -110.483 flat angles C4'-P-C4' energy: -118.240 flat angles P-C4'-P energy: -86.582 tors. eta vs tors. theta energy: -145.296 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1623.743145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.743145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.896949 (E_RNA) where: Base-Base interactions energy: -1133.634 where: short stacking energy: -468.075 Base-Backbone interact. energy: 4.968 local terms energy: -502.231145 where: bonds (distance) C4'-P energy: -103.337 bonds (distance) P-C4' energy: -83.188 flat angles C4'-P-C4' energy: -111.063 flat angles P-C4'-P energy: -69.458 tors. eta vs tors. theta energy: -135.185 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1546.988524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.988524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.637163 (E_RNA) where: Base-Base interactions energy: -1103.723 where: short stacking energy: -437.072 Base-Backbone interact. energy: 2.095 local terms energy: -450.009705 where: bonds (distance) C4'-P energy: -76.298 bonds (distance) P-C4' energy: -92.472 flat angles C4'-P-C4' energy: -97.282 flat angles P-C4'-P energy: -71.628 tors. eta vs tors. theta energy: -112.330 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1434.003613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.003613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.342303 (E_RNA) where: Base-Base interactions energy: -1003.411 where: short stacking energy: -393.812 Base-Backbone interact. energy: -0.643 local terms energy: -437.288412 where: bonds (distance) C4'-P energy: -88.679 bonds (distance) P-C4' energy: -87.029 flat angles C4'-P-C4' energy: -107.750 flat angles P-C4'-P energy: -60.518 tors. eta vs tors. theta energy: -93.312 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1398.794172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.794172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.726960 (E_RNA) where: Base-Base interactions energy: -987.453 where: short stacking energy: -412.318 Base-Backbone interact. energy: -1.669 local terms energy: -413.605073 where: bonds (distance) C4'-P energy: -85.081 bonds (distance) P-C4' energy: -85.190 flat angles C4'-P-C4' energy: -88.051 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -105.552 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1317.005994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.005994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.958941 (E_RNA) where: Base-Base interactions energy: -903.774 where: short stacking energy: -366.678 Base-Backbone interact. energy: 2.521 local terms energy: -419.705932 where: bonds (distance) C4'-P energy: -80.549 bonds (distance) P-C4' energy: -91.596 flat angles C4'-P-C4' energy: -83.467 flat angles P-C4'-P energy: -65.935 tors. eta vs tors. theta energy: -98.159 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1220.278249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.278249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.437622 (E_RNA) where: Base-Base interactions energy: -865.293 where: short stacking energy: -319.876 Base-Backbone interact. energy: -3.495 local terms energy: -361.649438 where: bonds (distance) C4'-P energy: -69.173 bonds (distance) P-C4' energy: -79.055 flat angles C4'-P-C4' energy: -94.747 flat angles P-C4'-P energy: -50.898 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1160.480374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.480374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.247817 (E_RNA) where: Base-Base interactions energy: -818.392 where: short stacking energy: -325.389 Base-Backbone interact. energy: -1.704 local terms energy: -355.151736 where: bonds (distance) C4'-P energy: -78.782 bonds (distance) P-C4' energy: -87.013 flat angles C4'-P-C4' energy: -66.919 flat angles P-C4'-P energy: -48.488 tors. eta vs tors. theta energy: -73.950 Dist. restrs. and SS energy: 14.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1806.807678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.807678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.394673 (E_RNA) where: Base-Base interactions energy: -1272.113 where: short stacking energy: -523.859 Base-Backbone interact. energy: 1.763 local terms energy: -542.044529 where: bonds (distance) C4'-P energy: -103.432 bonds (distance) P-C4' energy: -94.790 flat angles C4'-P-C4' energy: -124.179 flat angles P-C4'-P energy: -81.118 tors. eta vs tors. theta energy: -138.526 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1719.935464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.935464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.043700 (E_RNA) where: Base-Base interactions energy: -1180.455 where: short stacking energy: -485.436 Base-Backbone interact. energy: 4.015 local terms energy: -546.603637 where: bonds (distance) C4'-P energy: -107.129 bonds (distance) P-C4' energy: -105.431 flat angles C4'-P-C4' energy: -116.308 flat angles P-C4'-P energy: -79.535 tors. eta vs tors. theta energy: -138.200 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1711.958165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.958165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.831115 (E_RNA) where: Base-Base interactions energy: -1182.884 where: short stacking energy: -512.854 Base-Backbone interact. energy: -1.133 local terms energy: -528.814091 where: bonds (distance) C4'-P energy: -103.533 bonds (distance) P-C4' energy: -80.589 flat angles C4'-P-C4' energy: -110.301 flat angles P-C4'-P energy: -74.405 tors. eta vs tors. theta energy: -159.986 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1620.660042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.660042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.019826 (E_RNA) where: Base-Base interactions energy: -1133.625 where: short stacking energy: -460.736 Base-Backbone interact. energy: -0.601 local terms energy: -493.794265 where: bonds (distance) C4'-P energy: -92.422 bonds (distance) P-C4' energy: -100.325 flat angles C4'-P-C4' energy: -105.752 flat angles P-C4'-P energy: -62.082 tors. eta vs tors. theta energy: -133.213 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1535.165893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.165893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.145043 (E_RNA) where: Base-Base interactions energy: -1089.316 where: short stacking energy: -444.001 Base-Backbone interact. energy: -0.146 local terms energy: -448.683368 where: bonds (distance) C4'-P energy: -70.378 bonds (distance) P-C4' energy: -100.646 flat angles C4'-P-C4' energy: -106.237 flat angles P-C4'-P energy: -64.018 tors. eta vs tors. theta energy: -107.404 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1448.503169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.503169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.336511 (E_RNA) where: Base-Base interactions energy: -1025.639 where: short stacking energy: -390.187 Base-Backbone interact. energy: 2.816 local terms energy: -428.512729 where: bonds (distance) C4'-P energy: -86.075 bonds (distance) P-C4' energy: -73.364 flat angles C4'-P-C4' energy: -98.885 flat angles P-C4'-P energy: -70.375 tors. eta vs tors. theta energy: -99.814 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1395.243563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.243563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.769939 (E_RNA) where: Base-Base interactions energy: -985.926 where: short stacking energy: -388.400 Base-Backbone interact. energy: 3.128 local terms energy: -414.972307 where: bonds (distance) C4'-P energy: -94.858 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -94.197 flat angles P-C4'-P energy: -61.783 tors. eta vs tors. theta energy: -105.724 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1320.772871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.772871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.848839 (E_RNA) where: Base-Base interactions energy: -909.519 where: short stacking energy: -373.947 Base-Backbone interact. energy: -1.229 local terms energy: -414.100654 where: bonds (distance) C4'-P energy: -80.257 bonds (distance) P-C4' energy: -88.390 flat angles C4'-P-C4' energy: -102.416 flat angles P-C4'-P energy: -53.964 tors. eta vs tors. theta energy: -89.073 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1201.589429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.589429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.976027 (E_RNA) where: Base-Base interactions energy: -843.389 where: short stacking energy: -333.680 Base-Backbone interact. energy: -0.549 local terms energy: -370.037996 where: bonds (distance) C4'-P energy: -91.654 bonds (distance) P-C4' energy: -80.558 flat angles C4'-P-C4' energy: -73.430 flat angles P-C4'-P energy: -53.802 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: 12.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1084.353695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.353695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.553412 (E_RNA) where: Base-Base interactions energy: -759.205 where: short stacking energy: -300.365 Base-Backbone interact. energy: -2.999 local terms energy: -340.349383 where: bonds (distance) C4'-P energy: -95.404 bonds (distance) P-C4' energy: -72.841 flat angles C4'-P-C4' energy: -73.317 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 18.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1768.812693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.812693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.464570 (E_RNA) where: Base-Base interactions energy: -1229.537 where: short stacking energy: -512.923 Base-Backbone interact. energy: -2.897 local terms energy: -541.029889 where: bonds (distance) C4'-P energy: -100.089 bonds (distance) P-C4' energy: -103.963 flat angles C4'-P-C4' energy: -110.927 flat angles P-C4'-P energy: -76.271 tors. eta vs tors. theta energy: -149.781 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1765.243488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.243488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.031676 (E_RNA) where: Base-Base interactions energy: -1233.974 where: short stacking energy: -491.931 Base-Backbone interact. energy: 1.555 local terms energy: -535.613291 where: bonds (distance) C4'-P energy: -113.754 bonds (distance) P-C4' energy: -97.341 flat angles C4'-P-C4' energy: -117.113 flat angles P-C4'-P energy: -66.374 tors. eta vs tors. theta energy: -141.032 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1737.924412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.924412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.630022 (E_RNA) where: Base-Base interactions energy: -1210.808 where: short stacking energy: -524.274 Base-Backbone interact. energy: -1.787 local terms energy: -527.035339 where: bonds (distance) C4'-P energy: -87.220 bonds (distance) P-C4' energy: -88.268 flat angles C4'-P-C4' energy: -115.391 flat angles P-C4'-P energy: -78.315 tors. eta vs tors. theta energy: -157.841 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1576.890909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.890909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.022647 (E_RNA) where: Base-Base interactions energy: -1105.707 where: short stacking energy: -458.770 Base-Backbone interact. energy: -2.332 local terms energy: -477.983092 where: bonds (distance) C4'-P energy: -85.405 bonds (distance) P-C4' energy: -82.690 flat angles C4'-P-C4' energy: -101.647 flat angles P-C4'-P energy: -74.645 tors. eta vs tors. theta energy: -133.597 Dist. restrs. and SS energy: 9.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1569.975767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.975767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.942787 (E_RNA) where: Base-Base interactions energy: -1114.178 where: short stacking energy: -460.795 Base-Backbone interact. energy: -0.120 local terms energy: -461.644092 where: bonds (distance) C4'-P energy: -71.906 bonds (distance) P-C4' energy: -104.377 flat angles C4'-P-C4' energy: -101.482 flat angles P-C4'-P energy: -63.596 tors. eta vs tors. theta energy: -120.284 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1473.109302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.109302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.828638 (E_RNA) where: Base-Base interactions energy: -1025.428 where: short stacking energy: -385.011 Base-Backbone interact. energy: 2.125 local terms energy: -453.526313 where: bonds (distance) C4'-P energy: -96.722 bonds (distance) P-C4' energy: -82.346 flat angles C4'-P-C4' energy: -102.138 flat angles P-C4'-P energy: -65.802 tors. eta vs tors. theta energy: -106.519 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1397.895620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.895620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.401043 (E_RNA) where: Base-Base interactions energy: -963.203 where: short stacking energy: -388.272 Base-Backbone interact. energy: -1.506 local terms energy: -434.692309 where: bonds (distance) C4'-P energy: -84.649 bonds (distance) P-C4' energy: -83.580 flat angles C4'-P-C4' energy: -105.005 flat angles P-C4'-P energy: -59.067 tors. eta vs tors. theta energy: -102.392 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1284.924106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.924106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.256875 (E_RNA) where: Base-Base interactions energy: -887.808 where: short stacking energy: -351.907 Base-Backbone interact. energy: -1.098 local terms energy: -403.350805 where: bonds (distance) C4'-P energy: -99.817 bonds (distance) P-C4' energy: -91.752 flat angles C4'-P-C4' energy: -85.010 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -88.830 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1161.454214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.454214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.058663 (E_RNA) where: Base-Base interactions energy: -825.445 where: short stacking energy: -324.122 Base-Backbone interact. energy: 7.626 local terms energy: -353.240193 where: bonds (distance) C4'-P energy: -70.378 bonds (distance) P-C4' energy: -88.801 flat angles C4'-P-C4' energy: -87.620 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -71.468 Dist. restrs. and SS energy: 9.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1107.069059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.069059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.791925 (E_RNA) where: Base-Base interactions energy: -752.432 where: short stacking energy: -315.574 Base-Backbone interact. energy: -0.973 local terms energy: -372.387187 where: bonds (distance) C4'-P energy: -76.378 bonds (distance) P-C4' energy: -99.305 flat angles C4'-P-C4' energy: -75.424 flat angles P-C4'-P energy: -45.279 tors. eta vs tors. theta energy: -76.001 Dist. restrs. and SS energy: 18.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1780.398205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.398205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.762057 (E_RNA) where: Base-Base interactions energy: -1222.933 where: short stacking energy: -520.002 Base-Backbone interact. energy: -2.564 local terms energy: -561.265883 where: bonds (distance) C4'-P energy: -112.966 bonds (distance) P-C4' energy: -114.699 flat angles C4'-P-C4' energy: -104.188 flat angles P-C4'-P energy: -81.474 tors. eta vs tors. theta energy: -147.940 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1744.684137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.684137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.065408 (E_RNA) where: Base-Base interactions energy: -1208.255 where: short stacking energy: -500.697 Base-Backbone interact. energy: -2.460 local terms energy: -535.350711 where: bonds (distance) C4'-P energy: -98.094 bonds (distance) P-C4' energy: -115.403 flat angles C4'-P-C4' energy: -120.017 flat angles P-C4'-P energy: -64.350 tors. eta vs tors. theta energy: -137.486 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1692.988452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.988452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.252005 (E_RNA) where: Base-Base interactions energy: -1165.635 where: short stacking energy: -502.261 Base-Backbone interact. energy: -3.390 local terms energy: -524.227396 where: bonds (distance) C4'-P energy: -94.145 bonds (distance) P-C4' energy: -100.718 flat angles C4'-P-C4' energy: -107.058 flat angles P-C4'-P energy: -80.268 tors. eta vs tors. theta energy: -142.038 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1586.610733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.610733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.928735 (E_RNA) where: Base-Base interactions energy: -1100.255 where: short stacking energy: -461.573 Base-Backbone interact. energy: -3.184 local terms energy: -487.490415 where: bonds (distance) C4'-P energy: -102.145 bonds (distance) P-C4' energy: -101.560 flat angles C4'-P-C4' energy: -91.213 flat angles P-C4'-P energy: -70.516 tors. eta vs tors. theta energy: -122.056 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1585.571906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.571906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.521617 (E_RNA) where: Base-Base interactions energy: -1096.218 where: short stacking energy: -445.258 Base-Backbone interact. energy: 1.393 local terms energy: -498.696199 where: bonds (distance) C4'-P energy: -94.511 bonds (distance) P-C4' energy: -104.952 flat angles C4'-P-C4' energy: -111.568 flat angles P-C4'-P energy: -63.474 tors. eta vs tors. theta energy: -124.191 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1499.708858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.708858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.315763 (E_RNA) where: Base-Base interactions energy: -1045.418 where: short stacking energy: -408.078 Base-Backbone interact. energy: -3.164 local terms energy: -454.734127 where: bonds (distance) C4'-P energy: -81.821 bonds (distance) P-C4' energy: -105.050 flat angles C4'-P-C4' energy: -92.419 flat angles P-C4'-P energy: -60.919 tors. eta vs tors. theta energy: -114.525 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1377.277335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.277335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.433434 (E_RNA) where: Base-Base interactions energy: -944.943 where: short stacking energy: -388.144 Base-Backbone interact. energy: -1.750 local terms energy: -437.740339 where: bonds (distance) C4'-P energy: -72.685 bonds (distance) P-C4' energy: -82.023 flat angles C4'-P-C4' energy: -112.415 flat angles P-C4'-P energy: -66.470 tors. eta vs tors. theta energy: -104.147 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1294.058666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.058666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.638093 (E_RNA) where: Base-Base interactions energy: -895.839 where: short stacking energy: -327.275 Base-Backbone interact. energy: -0.134 local terms energy: -402.665301 where: bonds (distance) C4'-P energy: -91.543 bonds (distance) P-C4' energy: -88.334 flat angles C4'-P-C4' energy: -95.842 flat angles P-C4'-P energy: -56.280 tors. eta vs tors. theta energy: -70.666 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1183.691618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.691618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.616155 (E_RNA) where: Base-Base interactions energy: -852.356 where: short stacking energy: -318.430 Base-Backbone interact. energy: -0.661 local terms energy: -351.599118 where: bonds (distance) C4'-P energy: -70.272 bonds (distance) P-C4' energy: -81.278 flat angles C4'-P-C4' energy: -87.834 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -71.991 Dist. restrs. and SS energy: 20.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1077.371492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.371492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.622542 (E_RNA) where: Base-Base interactions energy: -757.297 where: short stacking energy: -330.467 Base-Backbone interact. energy: 3.850 local terms energy: -345.175425 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -91.148 flat angles C4'-P-C4' energy: -87.619 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -70.600 Dist. restrs. and SS energy: 21.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1743.985690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.985690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.714927 (E_RNA) where: Base-Base interactions energy: -1203.499 where: short stacking energy: -500.535 Base-Backbone interact. energy: 1.956 local terms energy: -546.171340 where: bonds (distance) C4'-P energy: -95.790 bonds (distance) P-C4' energy: -109.763 flat angles C4'-P-C4' energy: -115.457 flat angles P-C4'-P energy: -73.392 tors. eta vs tors. theta energy: -151.769 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1759.090391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.090391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.007089 (E_RNA) where: Base-Base interactions energy: -1207.400 where: short stacking energy: -502.691 Base-Backbone interact. energy: -2.213 local terms energy: -553.394200 where: bonds (distance) C4'-P energy: -104.356 bonds (distance) P-C4' energy: -112.374 flat angles C4'-P-C4' energy: -124.302 flat angles P-C4'-P energy: -69.782 tors. eta vs tors. theta energy: -142.580 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1694.581443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.581443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.881648 (E_RNA) where: Base-Base interactions energy: -1154.322 where: short stacking energy: -491.691 Base-Backbone interact. energy: -4.088 local terms energy: -537.472418 where: bonds (distance) C4'-P energy: -92.439 bonds (distance) P-C4' energy: -106.600 flat angles C4'-P-C4' energy: -109.768 flat angles P-C4'-P energy: -77.105 tors. eta vs tors. theta energy: -151.561 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1614.503265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.503265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.223861 (E_RNA) where: Base-Base interactions energy: -1125.611 where: short stacking energy: -465.562 Base-Backbone interact. energy: -2.682 local terms energy: -491.930379 where: bonds (distance) C4'-P energy: -94.213 bonds (distance) P-C4' energy: -111.960 flat angles C4'-P-C4' energy: -98.212 flat angles P-C4'-P energy: -69.560 tors. eta vs tors. theta energy: -117.985 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1619.708631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.708631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.569391 (E_RNA) where: Base-Base interactions energy: -1099.524 where: short stacking energy: -461.667 Base-Backbone interact. energy: -1.744 local terms energy: -527.301970 where: bonds (distance) C4'-P energy: -101.507 bonds (distance) P-C4' energy: -102.864 flat angles C4'-P-C4' energy: -97.805 flat angles P-C4'-P energy: -83.705 tors. eta vs tors. theta energy: -141.421 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1464.916321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.916321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.576883 (E_RNA) where: Base-Base interactions energy: -1021.085 where: short stacking energy: -408.923 Base-Backbone interact. energy: 0.667 local terms energy: -451.159206 where: bonds (distance) C4'-P energy: -83.381 bonds (distance) P-C4' energy: -87.055 flat angles C4'-P-C4' energy: -99.143 flat angles P-C4'-P energy: -58.492 tors. eta vs tors. theta energy: -123.088 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1383.765998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.765998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.164827 (E_RNA) where: Base-Base interactions energy: -963.921 where: short stacking energy: -380.856 Base-Backbone interact. energy: 1.393 local terms energy: -423.636713 where: bonds (distance) C4'-P energy: -77.699 bonds (distance) P-C4' energy: -101.161 flat angles C4'-P-C4' energy: -97.633 flat angles P-C4'-P energy: -51.601 tors. eta vs tors. theta energy: -95.542 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1300.506326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.506326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.572369 (E_RNA) where: Base-Base interactions energy: -894.202 where: short stacking energy: -357.068 Base-Backbone interact. energy: 6.176 local terms energy: -419.546291 where: bonds (distance) C4'-P energy: -84.234 bonds (distance) P-C4' energy: -100.595 flat angles C4'-P-C4' energy: -101.949 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -89.638 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1169.530694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.530694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.544757 (E_RNA) where: Base-Base interactions energy: -840.780 where: short stacking energy: -329.925 Base-Backbone interact. energy: 2.575 local terms energy: -341.340210 where: bonds (distance) C4'-P energy: -90.917 bonds (distance) P-C4' energy: -66.364 flat angles C4'-P-C4' energy: -73.804 flat angles P-C4'-P energy: -56.827 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 10.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1060.372652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.372652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.512169 (E_RNA) where: Base-Base interactions energy: -773.472 where: short stacking energy: -311.351 Base-Backbone interact. energy: 1.440 local terms energy: -307.480199 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -86.029 flat angles C4'-P-C4' energy: -77.577 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -69.211 Dist. restrs. and SS energy: 19.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1755.170652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.170652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.696160 (E_RNA) where: Base-Base interactions energy: -1196.974 where: short stacking energy: -500.450 Base-Backbone interact. energy: -5.242 local terms energy: -557.479989 where: bonds (distance) C4'-P energy: -112.986 bonds (distance) P-C4' energy: -107.123 flat angles C4'-P-C4' energy: -115.201 flat angles P-C4'-P energy: -72.977 tors. eta vs tors. theta energy: -149.193 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1770.074985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.074985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.910420 (E_RNA) where: Base-Base interactions energy: -1211.613 where: short stacking energy: -520.452 Base-Backbone interact. energy: 3.128 local terms energy: -562.425683 where: bonds (distance) C4'-P energy: -87.315 bonds (distance) P-C4' energy: -109.972 flat angles C4'-P-C4' energy: -122.840 flat angles P-C4'-P energy: -82.330 tors. eta vs tors. theta energy: -159.969 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1688.959798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.959798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.635179 (E_RNA) where: Base-Base interactions energy: -1173.285 where: short stacking energy: -477.105 Base-Backbone interact. energy: -1.309 local terms energy: -517.041572 where: bonds (distance) C4'-P energy: -88.447 bonds (distance) P-C4' energy: -101.184 flat angles C4'-P-C4' energy: -112.080 flat angles P-C4'-P energy: -75.193 tors. eta vs tors. theta energy: -140.137 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1621.672879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.672879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.268638 (E_RNA) where: Base-Base interactions energy: -1131.687 where: short stacking energy: -486.500 Base-Backbone interact. energy: -0.254 local terms energy: -497.328042 where: bonds (distance) C4'-P energy: -84.739 bonds (distance) P-C4' energy: -98.092 flat angles C4'-P-C4' energy: -113.227 flat angles P-C4'-P energy: -77.642 tors. eta vs tors. theta energy: -123.628 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1566.579039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.579039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.326490 (E_RNA) where: Base-Base interactions energy: -1075.272 where: short stacking energy: -440.307 Base-Backbone interact. energy: -3.975 local terms energy: -495.080227 where: bonds (distance) C4'-P energy: -83.308 bonds (distance) P-C4' energy: -98.306 flat angles C4'-P-C4' energy: -107.991 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -138.899 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1489.385313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.385313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.842855 (E_RNA) where: Base-Base interactions energy: -1041.452 where: short stacking energy: -407.491 Base-Backbone interact. energy: 0.685 local terms energy: -454.076289 where: bonds (distance) C4'-P energy: -87.461 bonds (distance) P-C4' energy: -81.417 flat angles C4'-P-C4' energy: -100.626 flat angles P-C4'-P energy: -64.171 tors. eta vs tors. theta energy: -120.402 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1429.107197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.107197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.648870 (E_RNA) where: Base-Base interactions energy: -986.289 where: short stacking energy: -412.186 Base-Backbone interact. energy: -2.690 local terms energy: -444.669889 where: bonds (distance) C4'-P energy: -83.068 bonds (distance) P-C4' energy: -102.641 flat angles C4'-P-C4' energy: -89.806 flat angles P-C4'-P energy: -61.231 tors. eta vs tors. theta energy: -107.923 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1306.708363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.708363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.379378 (E_RNA) where: Base-Base interactions energy: -898.318 where: short stacking energy: -341.011 Base-Backbone interact. energy: -1.930 local terms energy: -409.131949 where: bonds (distance) C4'-P energy: -73.602 bonds (distance) P-C4' energy: -97.871 flat angles C4'-P-C4' energy: -92.793 flat angles P-C4'-P energy: -65.125 tors. eta vs tors. theta energy: -79.741 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1189.539836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.539836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.788018 (E_RNA) where: Base-Base interactions energy: -814.488 where: short stacking energy: -301.123 Base-Backbone interact. energy: -2.798 local terms energy: -387.501968 where: bonds (distance) C4'-P energy: -100.003 bonds (distance) P-C4' energy: -76.360 flat angles C4'-P-C4' energy: -86.495 flat angles P-C4'-P energy: -58.875 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: 15.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1137.119587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.119587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.840461 (E_RNA) where: Base-Base interactions energy: -807.918 where: short stacking energy: -330.926 Base-Backbone interact. energy: 2.780 local terms energy: -342.702648 where: bonds (distance) C4'-P energy: -62.900 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -90.184 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -71.994 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1787.690408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.690408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.956354 (E_RNA) where: Base-Base interactions energy: -1257.521 where: short stacking energy: -537.053 Base-Backbone interact. energy: -4.362 local terms energy: -531.073737 where: bonds (distance) C4'-P energy: -98.064 bonds (distance) P-C4' energy: -93.399 flat angles C4'-P-C4' energy: -112.401 flat angles P-C4'-P energy: -78.161 tors. eta vs tors. theta energy: -149.049 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1788.398752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.398752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.505697 (E_RNA) where: Base-Base interactions energy: -1238.378 where: short stacking energy: -526.497 Base-Backbone interact. energy: -1.933 local terms energy: -549.195012 where: bonds (distance) C4'-P energy: -95.863 bonds (distance) P-C4' energy: -101.897 flat angles C4'-P-C4' energy: -113.616 flat angles P-C4'-P energy: -77.498 tors. eta vs tors. theta energy: -160.321 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1721.471202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.471202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.264868 (E_RNA) where: Base-Base interactions energy: -1208.361 where: short stacking energy: -498.272 Base-Backbone interact. energy: 2.129 local terms energy: -519.033720 where: bonds (distance) C4'-P energy: -91.790 bonds (distance) P-C4' energy: -90.958 flat angles C4'-P-C4' energy: -112.127 flat angles P-C4'-P energy: -77.899 tors. eta vs tors. theta energy: -146.259 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1614.389930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.389930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.864408 (E_RNA) where: Base-Base interactions energy: -1131.251 where: short stacking energy: -468.731 Base-Backbone interact. energy: 2.173 local terms energy: -493.786900 where: bonds (distance) C4'-P energy: -100.375 bonds (distance) P-C4' energy: -100.656 flat angles C4'-P-C4' energy: -112.230 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -124.709 Dist. restrs. and SS energy: 8.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1564.707334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.707334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.499247 (E_RNA) where: Base-Base interactions energy: -1095.006 where: short stacking energy: -463.657 Base-Backbone interact. energy: -2.585 local terms energy: -475.907770 where: bonds (distance) C4'-P energy: -69.542 bonds (distance) P-C4' energy: -101.159 flat angles C4'-P-C4' energy: -104.737 flat angles P-C4'-P energy: -64.954 tors. eta vs tors. theta energy: -135.516 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1453.693004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.693004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.494464 (E_RNA) where: Base-Base interactions energy: -1027.275 where: short stacking energy: -407.245 Base-Backbone interact. energy: -0.422 local terms energy: -432.797270 where: bonds (distance) C4'-P energy: -81.616 bonds (distance) P-C4' energy: -86.661 flat angles C4'-P-C4' energy: -97.823 flat angles P-C4'-P energy: -64.067 tors. eta vs tors. theta energy: -102.629 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1416.445987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.445987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.980116 (E_RNA) where: Base-Base interactions energy: -981.264 where: short stacking energy: -414.675 Base-Backbone interact. energy: -1.422 local terms energy: -436.294272 where: bonds (distance) C4'-P energy: -84.832 bonds (distance) P-C4' energy: -92.977 flat angles C4'-P-C4' energy: -92.900 flat angles P-C4'-P energy: -64.853 tors. eta vs tors. theta energy: -100.733 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1335.511271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.511271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.995518 (E_RNA) where: Base-Base interactions energy: -910.903 where: short stacking energy: -394.278 Base-Backbone interact. energy: -2.071 local terms energy: -425.021647 where: bonds (distance) C4'-P energy: -89.173 bonds (distance) P-C4' energy: -77.522 flat angles C4'-P-C4' energy: -108.078 flat angles P-C4'-P energy: -47.815 tors. eta vs tors. theta energy: -102.434 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1216.289288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.289288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.106888 (E_RNA) where: Base-Base interactions energy: -837.250 where: short stacking energy: -345.375 Base-Backbone interact. energy: -2.938 local terms energy: -401.919205 where: bonds (distance) C4'-P energy: -88.517 bonds (distance) P-C4' energy: -84.142 flat angles C4'-P-C4' energy: -83.402 flat angles P-C4'-P energy: -76.936 tors. eta vs tors. theta energy: -68.922 Dist. restrs. and SS energy: 25.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1140.768411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.768411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.416680 (E_RNA) where: Base-Base interactions energy: -833.835 where: short stacking energy: -321.311 Base-Backbone interact. energy: -0.779 local terms energy: -321.803074 where: bonds (distance) C4'-P energy: -68.017 bonds (distance) P-C4' energy: -72.629 flat angles C4'-P-C4' energy: -75.823 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -64.537 Dist. restrs. and SS energy: 15.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1793.212813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.212813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.518269 (E_RNA) where: Base-Base interactions energy: -1250.523 where: short stacking energy: -518.343 Base-Backbone interact. energy: -3.206 local terms energy: -542.789995 where: bonds (distance) C4'-P energy: -98.963 bonds (distance) P-C4' energy: -102.881 flat angles C4'-P-C4' energy: -116.595 flat angles P-C4'-P energy: -76.253 tors. eta vs tors. theta energy: -148.099 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1782.858224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.858224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.674620 (E_RNA) where: Base-Base interactions energy: -1240.920 where: short stacking energy: -539.306 Base-Backbone interact. energy: 0.880 local terms energy: -543.634450 where: bonds (distance) C4'-P energy: -99.461 bonds (distance) P-C4' energy: -115.400 flat angles C4'-P-C4' energy: -103.032 flat angles P-C4'-P energy: -70.803 tors. eta vs tors. theta energy: -154.938 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1729.742847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.742847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.802575 (E_RNA) where: Base-Base interactions energy: -1220.461 where: short stacking energy: -486.411 Base-Backbone interact. energy: -1.007 local terms energy: -510.335249 where: bonds (distance) C4'-P energy: -106.772 bonds (distance) P-C4' energy: -88.623 flat angles C4'-P-C4' energy: -103.719 flat angles P-C4'-P energy: -64.270 tors. eta vs tors. theta energy: -146.952 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1614.749808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.749808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.192916 (E_RNA) where: Base-Base interactions energy: -1117.418 where: short stacking energy: -469.309 Base-Backbone interact. energy: 1.238 local terms energy: -507.012351 where: bonds (distance) C4'-P energy: -101.215 bonds (distance) P-C4' energy: -104.600 flat angles C4'-P-C4' energy: -105.941 flat angles P-C4'-P energy: -64.779 tors. eta vs tors. theta energy: -130.477 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1587.353970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.353970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.653607 (E_RNA) where: Base-Base interactions energy: -1146.046 where: short stacking energy: -483.537 Base-Backbone interact. energy: -0.842 local terms energy: -448.765099 where: bonds (distance) C4'-P energy: -68.889 bonds (distance) P-C4' energy: -84.835 flat angles C4'-P-C4' energy: -107.866 flat angles P-C4'-P energy: -60.054 tors. eta vs tors. theta energy: -127.121 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1513.109373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.109373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.208146 (E_RNA) where: Base-Base interactions energy: -1059.146 where: short stacking energy: -423.890 Base-Backbone interact. energy: -0.375 local terms energy: -458.686612 where: bonds (distance) C4'-P energy: -85.013 bonds (distance) P-C4' energy: -92.032 flat angles C4'-P-C4' energy: -103.419 flat angles P-C4'-P energy: -64.710 tors. eta vs tors. theta energy: -113.513 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1414.255429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.255429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.757404 (E_RNA) where: Base-Base interactions energy: -990.841 where: short stacking energy: -388.219 Base-Backbone interact. energy: -0.356 local terms energy: -426.560317 where: bonds (distance) C4'-P energy: -84.169 bonds (distance) P-C4' energy: -103.695 flat angles C4'-P-C4' energy: -89.893 flat angles P-C4'-P energy: -60.094 tors. eta vs tors. theta energy: -88.709 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1302.456255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.456255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.528507 (E_RNA) where: Base-Base interactions energy: -925.575 where: short stacking energy: -372.967 Base-Backbone interact. energy: 2.065 local terms energy: -383.018199 where: bonds (distance) C4'-P energy: -84.424 bonds (distance) P-C4' energy: -87.358 flat angles C4'-P-C4' energy: -78.243 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -80.334 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1199.914653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.914653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.819774 (E_RNA) where: Base-Base interactions energy: -838.507 where: short stacking energy: -329.446 Base-Backbone interact. energy: 1.982 local terms energy: -374.294782 where: bonds (distance) C4'-P energy: -89.172 bonds (distance) P-C4' energy: -80.627 flat angles C4'-P-C4' energy: -91.994 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -65.433 Dist. restrs. and SS energy: 10.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1202.309210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.309210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.989212 (E_RNA) where: Base-Base interactions energy: -836.219 where: short stacking energy: -325.411 Base-Backbone interact. energy: 0.640 local terms energy: -376.410516 where: bonds (distance) C4'-P energy: -83.796 bonds (distance) P-C4' energy: -98.159 flat angles C4'-P-C4' energy: -85.219 flat angles P-C4'-P energy: -52.049 tors. eta vs tors. theta energy: -57.188 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1795.760572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.760572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.662637 (E_RNA) where: Base-Base interactions energy: -1242.049 where: short stacking energy: -511.358 Base-Backbone interact. energy: 0.794 local terms energy: -555.408292 where: bonds (distance) C4'-P energy: -103.696 bonds (distance) P-C4' energy: -106.172 flat angles C4'-P-C4' energy: -109.837 flat angles P-C4'-P energy: -84.727 tors. eta vs tors. theta energy: -150.977 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1727.804667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.804667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.245242 (E_RNA) where: Base-Base interactions energy: -1185.605 where: short stacking energy: -514.072 Base-Backbone interact. energy: -2.568 local terms energy: -543.072500 where: bonds (distance) C4'-P energy: -85.938 bonds (distance) P-C4' energy: -114.466 flat angles C4'-P-C4' energy: -119.521 flat angles P-C4'-P energy: -73.578 tors. eta vs tors. theta energy: -149.570 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1723.355867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.355867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.180382 (E_RNA) where: Base-Base interactions energy: -1193.423 where: short stacking energy: -475.003 Base-Backbone interact. energy: -2.941 local terms energy: -529.815973 where: bonds (distance) C4'-P energy: -110.994 bonds (distance) P-C4' energy: -90.115 flat angles C4'-P-C4' energy: -112.047 flat angles P-C4'-P energy: -72.047 tors. eta vs tors. theta energy: -144.614 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1646.635084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.635084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.045530 (E_RNA) where: Base-Base interactions energy: -1146.981 where: short stacking energy: -474.340 Base-Backbone interact. energy: -3.650 local terms energy: -503.414374 where: bonds (distance) C4'-P energy: -91.161 bonds (distance) P-C4' energy: -95.458 flat angles C4'-P-C4' energy: -106.167 flat angles P-C4'-P energy: -74.661 tors. eta vs tors. theta energy: -135.966 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1565.619580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.619580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.203021 (E_RNA) where: Base-Base interactions energy: -1106.367 where: short stacking energy: -464.404 Base-Backbone interact. energy: -2.371 local terms energy: -468.464936 where: bonds (distance) C4'-P energy: -84.014 bonds (distance) P-C4' energy: -104.089 flat angles C4'-P-C4' energy: -86.835 flat angles P-C4'-P energy: -75.124 tors. eta vs tors. theta energy: -118.403 Dist. restrs. and SS energy: 11.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1476.437006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.437006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.404100 (E_RNA) where: Base-Base interactions energy: -1028.812 where: short stacking energy: -423.121 Base-Backbone interact. energy: 2.663 local terms energy: -453.255387 where: bonds (distance) C4'-P energy: -80.385 bonds (distance) P-C4' energy: -91.666 flat angles C4'-P-C4' energy: -105.567 flat angles P-C4'-P energy: -62.884 tors. eta vs tors. theta energy: -112.753 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1390.564238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.564238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.571942 (E_RNA) where: Base-Base interactions energy: -969.805 where: short stacking energy: -381.058 Base-Backbone interact. energy: 2.611 local terms energy: -427.377818 where: bonds (distance) C4'-P energy: -91.547 bonds (distance) P-C4' energy: -101.430 flat angles C4'-P-C4' energy: -90.538 flat angles P-C4'-P energy: -55.279 tors. eta vs tors. theta energy: -88.583 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1328.491294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.491294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.151156 (E_RNA) where: Base-Base interactions energy: -882.320 where: short stacking energy: -350.840 Base-Backbone interact. energy: -1.361 local terms energy: -449.470093 where: bonds (distance) C4'-P energy: -74.666 bonds (distance) P-C4' energy: -103.939 flat angles C4'-P-C4' energy: -92.343 flat angles P-C4'-P energy: -74.532 tors. eta vs tors. theta energy: -103.991 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1174.106209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.106209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.434217 (E_RNA) where: Base-Base interactions energy: -832.337 where: short stacking energy: -311.102 Base-Backbone interact. energy: 5.981 local terms energy: -360.078900 where: bonds (distance) C4'-P energy: -93.642 bonds (distance) P-C4' energy: -83.993 flat angles C4'-P-C4' energy: -81.440 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -64.654 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1152.979124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.979124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.391459 (E_RNA) where: Base-Base interactions energy: -803.620 where: short stacking energy: -303.258 Base-Backbone interact. energy: 7.094 local terms energy: -370.864627 where: bonds (distance) C4'-P energy: -89.592 bonds (distance) P-C4' energy: -95.786 flat angles C4'-P-C4' energy: -74.734 flat angles P-C4'-P energy: -53.541 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 14.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1800.452540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.452540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.474641 (E_RNA) where: Base-Base interactions energy: -1257.340 where: short stacking energy: -531.758 Base-Backbone interact. energy: 0.647 local terms energy: -544.781249 where: bonds (distance) C4'-P energy: -103.198 bonds (distance) P-C4' energy: -99.388 flat angles C4'-P-C4' energy: -108.199 flat angles P-C4'-P energy: -85.414 tors. eta vs tors. theta energy: -148.582 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1718.148771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.148771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.753000 (E_RNA) where: Base-Base interactions energy: -1191.371 where: short stacking energy: -505.620 Base-Backbone interact. energy: -2.061 local terms energy: -528.321728 where: bonds (distance) C4'-P energy: -98.965 bonds (distance) P-C4' energy: -97.201 flat angles C4'-P-C4' energy: -112.967 flat angles P-C4'-P energy: -81.208 tors. eta vs tors. theta energy: -137.980 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1706.685640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.685640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.936944 (E_RNA) where: Base-Base interactions energy: -1202.799 where: short stacking energy: -477.962 Base-Backbone interact. energy: 1.707 local terms energy: -507.844986 where: bonds (distance) C4'-P energy: -103.220 bonds (distance) P-C4' energy: -94.712 flat angles C4'-P-C4' energy: -105.799 flat angles P-C4'-P energy: -64.339 tors. eta vs tors. theta energy: -139.775 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1594.873029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.873029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.706498 (E_RNA) where: Base-Base interactions energy: -1107.530 where: short stacking energy: -441.483 Base-Backbone interact. energy: 1.866 local terms energy: -499.041559 where: bonds (distance) C4'-P energy: -98.638 bonds (distance) P-C4' energy: -86.817 flat angles C4'-P-C4' energy: -108.555 flat angles P-C4'-P energy: -77.420 tors. eta vs tors. theta energy: -127.612 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1594.931831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.931831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.403332 (E_RNA) where: Base-Base interactions energy: -1116.842 where: short stacking energy: -454.789 Base-Backbone interact. energy: 3.997 local terms energy: -491.558586 where: bonds (distance) C4'-P energy: -96.636 bonds (distance) P-C4' energy: -79.795 flat angles C4'-P-C4' energy: -107.448 flat angles P-C4'-P energy: -70.164 tors. eta vs tors. theta energy: -137.515 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1479.686281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.686281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.014032 (E_RNA) where: Base-Base interactions energy: -1041.909 where: short stacking energy: -405.803 Base-Backbone interact. energy: 4.648 local terms energy: -444.753379 where: bonds (distance) C4'-P energy: -85.151 bonds (distance) P-C4' energy: -91.296 flat angles C4'-P-C4' energy: -95.992 flat angles P-C4'-P energy: -58.701 tors. eta vs tors. theta energy: -113.613 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1383.173240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.173240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.381170 (E_RNA) where: Base-Base interactions energy: -930.836 where: short stacking energy: -380.776 Base-Backbone interact. energy: -2.259 local terms energy: -452.286156 where: bonds (distance) C4'-P energy: -82.889 bonds (distance) P-C4' energy: -96.276 flat angles C4'-P-C4' energy: -100.902 flat angles P-C4'-P energy: -67.505 tors. eta vs tors. theta energy: -104.714 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1344.833848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.833848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.643397 (E_RNA) where: Base-Base interactions energy: -932.452 where: short stacking energy: -364.879 Base-Backbone interact. energy: -1.459 local terms energy: -414.731829 where: bonds (distance) C4'-P energy: -85.524 bonds (distance) P-C4' energy: -76.258 flat angles C4'-P-C4' energy: -97.192 flat angles P-C4'-P energy: -65.853 tors. eta vs tors. theta energy: -89.905 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1162.132736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.132736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.210159 (E_RNA) where: Base-Base interactions energy: -812.870 where: short stacking energy: -310.493 Base-Backbone interact. energy: -1.588 local terms energy: -359.751901 where: bonds (distance) C4'-P energy: -79.819 bonds (distance) P-C4' energy: -82.257 flat angles C4'-P-C4' energy: -86.827 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -63.353 Dist. restrs. and SS energy: 12.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1111.933988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.933988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.433155 (E_RNA) where: Base-Base interactions energy: -740.751 where: short stacking energy: -272.313 Base-Backbone interact. energy: 2.571 local terms energy: -398.253270 where: bonds (distance) C4'-P energy: -96.278 bonds (distance) P-C4' energy: -88.640 flat angles C4'-P-C4' energy: -102.872 flat angles P-C4'-P energy: -47.209 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: 24.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1775.759691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.759691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.321578 (E_RNA) where: Base-Base interactions energy: -1225.176 where: short stacking energy: -525.423 Base-Backbone interact. energy: -3.257 local terms energy: -550.888045 where: bonds (distance) C4'-P energy: -115.653 bonds (distance) P-C4' energy: -109.580 flat angles C4'-P-C4' energy: -110.961 flat angles P-C4'-P energy: -72.769 tors. eta vs tors. theta energy: -141.926 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1767.543580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.543580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.584625 (E_RNA) where: Base-Base interactions energy: -1241.746 where: short stacking energy: -523.904 Base-Backbone interact. energy: -2.970 local terms energy: -523.867893 where: bonds (distance) C4'-P energy: -102.372 bonds (distance) P-C4' energy: -86.354 flat angles C4'-P-C4' energy: -107.539 flat angles P-C4'-P energy: -74.007 tors. eta vs tors. theta energy: -153.596 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1719.765095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.765095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.566508 (E_RNA) where: Base-Base interactions energy: -1193.084 where: short stacking energy: -481.872 Base-Backbone interact. energy: -2.072 local terms energy: -527.410645 where: bonds (distance) C4'-P energy: -102.479 bonds (distance) P-C4' energy: -104.653 flat angles C4'-P-C4' energy: -110.509 flat angles P-C4'-P energy: -68.411 tors. eta vs tors. theta energy: -141.359 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1594.407090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.407090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.036726 (E_RNA) where: Base-Base interactions energy: -1088.076 where: short stacking energy: -468.843 Base-Backbone interact. energy: -4.961 local terms energy: -503.999819 where: bonds (distance) C4'-P energy: -101.980 bonds (distance) P-C4' energy: -101.430 flat angles C4'-P-C4' energy: -104.247 flat angles P-C4'-P energy: -72.250 tors. eta vs tors. theta energy: -124.093 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1582.765846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.765846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.624478 (E_RNA) where: Base-Base interactions energy: -1097.959 where: short stacking energy: -460.268 Base-Backbone interact. energy: -1.961 local terms energy: -490.703860 where: bonds (distance) C4'-P energy: -93.104 bonds (distance) P-C4' energy: -92.339 flat angles C4'-P-C4' energy: -99.388 flat angles P-C4'-P energy: -69.464 tors. eta vs tors. theta energy: -136.408 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1460.895565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.895565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.507593 (E_RNA) where: Base-Base interactions energy: -1003.418 where: short stacking energy: -411.617 Base-Backbone interact. energy: 2.323 local terms energy: -465.412573 where: bonds (distance) C4'-P energy: -92.937 bonds (distance) P-C4' energy: -93.586 flat angles C4'-P-C4' energy: -88.243 flat angles P-C4'-P energy: -78.512 tors. eta vs tors. theta energy: -112.134 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1417.411376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.411376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.508171 (E_RNA) where: Base-Base interactions energy: -970.207 where: short stacking energy: -399.614 Base-Backbone interact. energy: -1.988 local terms energy: -447.313345 where: bonds (distance) C4'-P energy: -85.342 bonds (distance) P-C4' energy: -93.163 flat angles C4'-P-C4' energy: -103.560 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -107.080 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1352.882843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.882843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.692696 (E_RNA) where: Base-Base interactions energy: -943.697 where: short stacking energy: -365.939 Base-Backbone interact. energy: -2.118 local terms energy: -409.877573 where: bonds (distance) C4'-P energy: -97.494 bonds (distance) P-C4' energy: -89.816 flat angles C4'-P-C4' energy: -87.668 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -98.950 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1171.640246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.640246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.551844 (E_RNA) where: Base-Base interactions energy: -816.743 where: short stacking energy: -339.518 Base-Backbone interact. energy: -2.564 local terms energy: -373.244779 where: bonds (distance) C4'-P energy: -77.133 bonds (distance) P-C4' energy: -86.766 flat angles C4'-P-C4' energy: -83.111 flat angles P-C4'-P energy: -61.724 tors. eta vs tors. theta energy: -64.510 Dist. restrs. and SS energy: 20.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1074.372003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.372003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.960386 (E_RNA) where: Base-Base interactions energy: -748.340 where: short stacking energy: -297.885 Base-Backbone interact. energy: -3.059 local terms energy: -343.561264 where: bonds (distance) C4'-P energy: -78.679 bonds (distance) P-C4' energy: -86.532 flat angles C4'-P-C4' energy: -75.050 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 20.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1758.344104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.344104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.580051 (E_RNA) where: Base-Base interactions energy: -1205.536 where: short stacking energy: -512.170 Base-Backbone interact. energy: -1.309 local terms energy: -554.734276 where: bonds (distance) C4'-P energy: -108.490 bonds (distance) P-C4' energy: -105.539 flat angles C4'-P-C4' energy: -125.092 flat angles P-C4'-P energy: -72.813 tors. eta vs tors. theta energy: -142.799 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1746.795900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.795900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.158584 (E_RNA) where: Base-Base interactions energy: -1225.408 where: short stacking energy: -491.072 Base-Backbone interact. energy: -3.821 local terms energy: -519.929652 where: bonds (distance) C4'-P energy: -102.253 bonds (distance) P-C4' energy: -101.665 flat angles C4'-P-C4' energy: -106.224 flat angles P-C4'-P energy: -65.730 tors. eta vs tors. theta energy: -144.057 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1769.217592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.217592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.245680 (E_RNA) where: Base-Base interactions energy: -1224.047 where: short stacking energy: -491.733 Base-Backbone interact. energy: -2.909 local terms energy: -543.289864 where: bonds (distance) C4'-P energy: -105.061 bonds (distance) P-C4' energy: -102.116 flat angles C4'-P-C4' energy: -112.143 flat angles P-C4'-P energy: -75.620 tors. eta vs tors. theta energy: -148.350 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1629.518403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.518403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.252044 (E_RNA) where: Base-Base interactions energy: -1143.978 where: short stacking energy: -471.160 Base-Backbone interact. energy: 0.774 local terms energy: -488.048401 where: bonds (distance) C4'-P energy: -86.637 bonds (distance) P-C4' energy: -83.263 flat angles C4'-P-C4' energy: -111.095 flat angles P-C4'-P energy: -70.293 tors. eta vs tors. theta energy: -136.761 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1624.277452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.277452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.782805 (E_RNA) where: Base-Base interactions energy: -1113.297 where: short stacking energy: -473.438 Base-Backbone interact. energy: -3.650 local terms energy: -510.835455 where: bonds (distance) C4'-P energy: -91.912 bonds (distance) P-C4' energy: -92.764 flat angles C4'-P-C4' energy: -112.554 flat angles P-C4'-P energy: -71.258 tors. eta vs tors. theta energy: -142.347 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1473.929482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.929482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.965320 (E_RNA) where: Base-Base interactions energy: -1005.460 where: short stacking energy: -394.677 Base-Backbone interact. energy: -3.038 local terms energy: -471.467719 where: bonds (distance) C4'-P energy: -86.461 bonds (distance) P-C4' energy: -80.632 flat angles C4'-P-C4' energy: -104.050 flat angles P-C4'-P energy: -71.887 tors. eta vs tors. theta energy: -128.437 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1443.234142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.234142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.259385 (E_RNA) where: Base-Base interactions energy: -986.177 where: short stacking energy: -404.872 Base-Backbone interact. energy: -3.451 local terms energy: -455.631297 where: bonds (distance) C4'-P energy: -85.320 bonds (distance) P-C4' energy: -94.552 flat angles C4'-P-C4' energy: -102.312 flat angles P-C4'-P energy: -68.286 tors. eta vs tors. theta energy: -105.160 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1358.305488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.305488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.598174 (E_RNA) where: Base-Base interactions energy: -938.331 where: short stacking energy: -382.467 Base-Backbone interact. energy: -0.518 local terms energy: -421.749081 where: bonds (distance) C4'-P energy: -88.964 bonds (distance) P-C4' energy: -86.184 flat angles C4'-P-C4' energy: -106.809 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -98.349 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1166.179031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.179031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.958759 (E_RNA) where: Base-Base interactions energy: -803.625 where: short stacking energy: -324.355 Base-Backbone interact. energy: 4.216 local terms energy: -379.549730 where: bonds (distance) C4'-P energy: -86.162 bonds (distance) P-C4' energy: -89.492 flat angles C4'-P-C4' energy: -73.496 flat angles P-C4'-P energy: -54.302 tors. eta vs tors. theta energy: -76.098 Dist. restrs. and SS energy: 12.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1084.440086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.440086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.917071 (E_RNA) where: Base-Base interactions energy: -739.811 where: short stacking energy: -270.016 Base-Backbone interact. energy: -3.915 local terms energy: -357.191622 where: bonds (distance) C4'-P energy: -93.608 bonds (distance) P-C4' energy: -84.720 flat angles C4'-P-C4' energy: -84.941 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 16.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1774.327528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.327528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.752900 (E_RNA) where: Base-Base interactions energy: -1231.715 where: short stacking energy: -485.536 Base-Backbone interact. energy: -1.414 local terms energy: -543.624461 where: bonds (distance) C4'-P energy: -112.602 bonds (distance) P-C4' energy: -95.460 flat angles C4'-P-C4' energy: -118.607 flat angles P-C4'-P energy: -77.704 tors. eta vs tors. theta energy: -139.252 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1707.490849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.490849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.822073 (E_RNA) where: Base-Base interactions energy: -1188.441 where: short stacking energy: -474.399 Base-Backbone interact. energy: -0.075 local terms energy: -521.305899 where: bonds (distance) C4'-P energy: -99.978 bonds (distance) P-C4' energy: -100.857 flat angles C4'-P-C4' energy: -116.683 flat angles P-C4'-P energy: -72.854 tors. eta vs tors. theta energy: -130.934 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1745.510298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.510298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.373186 (E_RNA) where: Base-Base interactions energy: -1196.828 where: short stacking energy: -519.101 Base-Backbone interact. energy: -4.523 local terms energy: -546.021820 where: bonds (distance) C4'-P energy: -100.079 bonds (distance) P-C4' energy: -107.402 flat angles C4'-P-C4' energy: -113.057 flat angles P-C4'-P energy: -63.697 tors. eta vs tors. theta energy: -161.788 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1619.591313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.591313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.492875 (E_RNA) where: Base-Base interactions energy: -1112.315 where: short stacking energy: -470.145 Base-Backbone interact. energy: -4.342 local terms energy: -505.836224 where: bonds (distance) C4'-P energy: -89.337 bonds (distance) P-C4' energy: -107.076 flat angles C4'-P-C4' energy: -104.654 flat angles P-C4'-P energy: -80.000 tors. eta vs tors. theta energy: -124.770 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1602.126844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.126844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.522617 (E_RNA) where: Base-Base interactions energy: -1124.234 where: short stacking energy: -482.854 Base-Backbone interact. energy: -1.070 local terms energy: -482.218242 where: bonds (distance) C4'-P energy: -84.956 bonds (distance) P-C4' energy: -99.006 flat angles C4'-P-C4' energy: -107.685 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -143.241 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1445.332917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.332917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.882885 (E_RNA) where: Base-Base interactions energy: -986.714 where: short stacking energy: -396.835 Base-Backbone interact. energy: -2.610 local terms energy: -462.558536 where: bonds (distance) C4'-P energy: -87.594 bonds (distance) P-C4' energy: -89.696 flat angles C4'-P-C4' energy: -104.396 flat angles P-C4'-P energy: -72.189 tors. eta vs tors. theta energy: -108.683 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1417.084922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.084922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.204319 (E_RNA) where: Base-Base interactions energy: -982.231 where: short stacking energy: -389.260 Base-Backbone interact. energy: -2.919 local terms energy: -436.054721 where: bonds (distance) C4'-P energy: -92.222 bonds (distance) P-C4' energy: -88.181 flat angles C4'-P-C4' energy: -97.718 flat angles P-C4'-P energy: -66.781 tors. eta vs tors. theta energy: -91.152 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1384.325027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.325027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.202307 (E_RNA) where: Base-Base interactions energy: -976.470 where: short stacking energy: -386.727 Base-Backbone interact. energy: -2.377 local terms energy: -407.355774 where: bonds (distance) C4'-P energy: -76.596 bonds (distance) P-C4' energy: -78.601 flat angles C4'-P-C4' energy: -80.732 flat angles P-C4'-P energy: -62.812 tors. eta vs tors. theta energy: -108.615 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1236.802704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.802704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.074596 (E_RNA) where: Base-Base interactions energy: -866.365 where: short stacking energy: -360.304 Base-Backbone interact. energy: -0.565 local terms energy: -380.144580 where: bonds (distance) C4'-P energy: -88.341 bonds (distance) P-C4' energy: -81.048 flat angles C4'-P-C4' energy: -87.165 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -77.992 Dist. restrs. and SS energy: 10.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1123.350671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.350671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.303519 (E_RNA) where: Base-Base interactions energy: -786.553 where: short stacking energy: -301.179 Base-Backbone interact. energy: 1.657 local terms energy: -351.406724 where: bonds (distance) C4'-P energy: -76.304 bonds (distance) P-C4' energy: -83.248 flat angles C4'-P-C4' energy: -84.093 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: 12.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1785.077328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.077328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.741406 (E_RNA) where: Base-Base interactions energy: -1242.136 where: short stacking energy: -492.963 Base-Backbone interact. energy: -2.406 local terms energy: -542.199928 where: bonds (distance) C4'-P energy: -109.896 bonds (distance) P-C4' energy: -106.333 flat angles C4'-P-C4' energy: -116.728 flat angles P-C4'-P energy: -67.180 tors. eta vs tors. theta energy: -142.064 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1709.710596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.710596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.349246 (E_RNA) where: Base-Base interactions energy: -1149.011 where: short stacking energy: -480.754 Base-Backbone interact. energy: -2.906 local terms energy: -560.431608 where: bonds (distance) C4'-P energy: -115.254 bonds (distance) P-C4' energy: -113.481 flat angles C4'-P-C4' energy: -112.647 flat angles P-C4'-P energy: -79.025 tors. eta vs tors. theta energy: -140.024 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1739.543721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.543721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.156915 (E_RNA) where: Base-Base interactions energy: -1194.036 where: short stacking energy: -506.004 Base-Backbone interact. energy: -4.146 local terms energy: -543.974378 where: bonds (distance) C4'-P energy: -110.015 bonds (distance) P-C4' energy: -99.011 flat angles C4'-P-C4' energy: -112.590 flat angles P-C4'-P energy: -72.301 tors. eta vs tors. theta energy: -150.058 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1637.899230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.899230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.045730 (E_RNA) where: Base-Base interactions energy: -1131.107 where: short stacking energy: -485.867 Base-Backbone interact. energy: 0.317 local terms energy: -517.255129 where: bonds (distance) C4'-P energy: -89.457 bonds (distance) P-C4' energy: -94.508 flat angles C4'-P-C4' energy: -112.875 flat angles P-C4'-P energy: -78.066 tors. eta vs tors. theta energy: -142.348 Dist. restrs. and SS energy: 10.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1599.881827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.881827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.781000 (E_RNA) where: Base-Base interactions energy: -1142.411 where: short stacking energy: -449.579 Base-Backbone interact. energy: 1.415 local terms energy: -462.784413 where: bonds (distance) C4'-P energy: -83.346 bonds (distance) P-C4' energy: -96.405 flat angles C4'-P-C4' energy: -102.520 flat angles P-C4'-P energy: -60.900 tors. eta vs tors. theta energy: -119.613 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1474.701697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.701697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.653737 (E_RNA) where: Base-Base interactions energy: -999.361 where: short stacking energy: -409.500 Base-Backbone interact. energy: -2.782 local terms energy: -477.510464 where: bonds (distance) C4'-P energy: -100.384 bonds (distance) P-C4' energy: -97.347 flat angles C4'-P-C4' energy: -96.088 flat angles P-C4'-P energy: -68.127 tors. eta vs tors. theta energy: -115.566 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1419.219934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.219934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.093034 (E_RNA) where: Base-Base interactions energy: -966.617 where: short stacking energy: -388.321 Base-Backbone interact. energy: -3.288 local terms energy: -453.187717 where: bonds (distance) C4'-P energy: -87.405 bonds (distance) P-C4' energy: -90.450 flat angles C4'-P-C4' energy: -95.193 flat angles P-C4'-P energy: -70.277 tors. eta vs tors. theta energy: -109.862 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1311.106752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.106752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.012894 (E_RNA) where: Base-Base interactions energy: -896.386 where: short stacking energy: -350.318 Base-Backbone interact. energy: -0.431 local terms energy: -416.195768 where: bonds (distance) C4'-P energy: -82.425 bonds (distance) P-C4' energy: -92.495 flat angles C4'-P-C4' energy: -104.263 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -93.421 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1223.622683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.622683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.777761 (E_RNA) where: Base-Base interactions energy: -858.015 where: short stacking energy: -347.448 Base-Backbone interact. energy: 2.318 local terms energy: -384.080095 where: bonds (distance) C4'-P energy: -70.940 bonds (distance) P-C4' energy: -94.349 flat angles C4'-P-C4' energy: -84.305 flat angles P-C4'-P energy: -56.860 tors. eta vs tors. theta energy: -77.625 Dist. restrs. and SS energy: 16.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1165.331299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.331299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.244881 (E_RNA) where: Base-Base interactions energy: -822.890 where: short stacking energy: -336.972 Base-Backbone interact. energy: -4.272 local terms energy: -353.083467 where: bonds (distance) C4'-P energy: -63.732 bonds (distance) P-C4' energy: -77.504 flat angles C4'-P-C4' energy: -90.499 flat angles P-C4'-P energy: -53.927 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: 14.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1812.213108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.213108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.870204 (E_RNA) where: Base-Base interactions energy: -1275.300 where: short stacking energy: -512.464 Base-Backbone interact. energy: -2.393 local terms energy: -536.177565 where: bonds (distance) C4'-P energy: -104.432 bonds (distance) P-C4' energy: -102.843 flat angles C4'-P-C4' energy: -111.164 flat angles P-C4'-P energy: -73.493 tors. eta vs tors. theta energy: -144.246 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1718.208478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.208478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.686590 (E_RNA) where: Base-Base interactions energy: -1188.655 where: short stacking energy: -500.178 Base-Backbone interact. energy: -3.033 local terms energy: -529.998181 where: bonds (distance) C4'-P energy: -96.843 bonds (distance) P-C4' energy: -109.685 flat angles C4'-P-C4' energy: -118.074 flat angles P-C4'-P energy: -61.795 tors. eta vs tors. theta energy: -143.601 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1645.214071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.214071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.350964 (E_RNA) where: Base-Base interactions energy: -1148.066 where: short stacking energy: -483.368 Base-Backbone interact. energy: 1.790 local terms energy: -504.074793 where: bonds (distance) C4'-P energy: -92.625 bonds (distance) P-C4' energy: -86.482 flat angles C4'-P-C4' energy: -100.813 flat angles P-C4'-P energy: -82.799 tors. eta vs tors. theta energy: -141.356 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1668.335650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.335650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.800658 (E_RNA) where: Base-Base interactions energy: -1150.797 where: short stacking energy: -463.027 Base-Backbone interact. energy: -1.933 local terms energy: -517.070273 where: bonds (distance) C4'-P energy: -92.712 bonds (distance) P-C4' energy: -101.666 flat angles C4'-P-C4' energy: -110.739 flat angles P-C4'-P energy: -73.312 tors. eta vs tors. theta energy: -138.642 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1551.992399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.992399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.644995 (E_RNA) where: Base-Base interactions energy: -1081.148 where: short stacking energy: -441.793 Base-Backbone interact. energy: -4.124 local terms energy: -471.372434 where: bonds (distance) C4'-P energy: -100.848 bonds (distance) P-C4' energy: -87.719 flat angles C4'-P-C4' energy: -112.596 flat angles P-C4'-P energy: -56.046 tors. eta vs tors. theta energy: -114.162 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1405.048764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.048764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.643921 (E_RNA) where: Base-Base interactions energy: -978.269 where: short stacking energy: -392.762 Base-Backbone interact. energy: -1.449 local terms energy: -429.926303 where: bonds (distance) C4'-P energy: -76.009 bonds (distance) P-C4' energy: -84.219 flat angles C4'-P-C4' energy: -99.879 flat angles P-C4'-P energy: -66.759 tors. eta vs tors. theta energy: -103.060 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1393.196716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.196716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.793475 (E_RNA) where: Base-Base interactions energy: -987.492 where: short stacking energy: -395.134 Base-Backbone interact. energy: -0.447 local terms energy: -411.854775 where: bonds (distance) C4'-P energy: -82.372 bonds (distance) P-C4' energy: -81.294 flat angles C4'-P-C4' energy: -86.855 flat angles P-C4'-P energy: -64.750 tors. eta vs tors. theta energy: -96.584 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1347.305960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.305960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.838534 (E_RNA) where: Base-Base interactions energy: -935.975 where: short stacking energy: -385.945 Base-Backbone interact. energy: 0.938 local terms energy: -414.801376 where: bonds (distance) C4'-P energy: -74.217 bonds (distance) P-C4' energy: -84.769 flat angles C4'-P-C4' energy: -98.765 flat angles P-C4'-P energy: -58.818 tors. eta vs tors. theta energy: -98.232 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1236.711392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.711392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.927886 (E_RNA) where: Base-Base interactions energy: -868.548 where: short stacking energy: -329.365 Base-Backbone interact. energy: -1.830 local terms energy: -384.550238 where: bonds (distance) C4'-P energy: -62.745 bonds (distance) P-C4' energy: -92.466 flat angles C4'-P-C4' energy: -88.546 flat angles P-C4'-P energy: -52.278 tors. eta vs tors. theta energy: -88.515 Dist. restrs. and SS energy: 18.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1183.560073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.560073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.118257 (E_RNA) where: Base-Base interactions energy: -836.813 where: short stacking energy: -313.228 Base-Backbone interact. energy: 0.429 local terms energy: -354.733822 where: bonds (distance) C4'-P energy: -92.961 bonds (distance) P-C4' energy: -70.738 flat angles C4'-P-C4' energy: -72.608 flat angles P-C4'-P energy: -54.817 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1782.641625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.641625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.538545 (E_RNA) where: Base-Base interactions energy: -1282.219 where: short stacking energy: -527.956 Base-Backbone interact. energy: -0.135 local terms energy: -502.183951 where: bonds (distance) C4'-P energy: -101.994 bonds (distance) P-C4' energy: -92.559 flat angles C4'-P-C4' energy: -105.414 flat angles P-C4'-P energy: -68.732 tors. eta vs tors. theta energy: -133.486 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1695.484092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.484092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.503738 (E_RNA) where: Base-Base interactions energy: -1187.838 where: short stacking energy: -493.577 Base-Backbone interact. energy: -5.692 local terms energy: -506.973608 where: bonds (distance) C4'-P energy: -74.637 bonds (distance) P-C4' energy: -100.118 flat angles C4'-P-C4' energy: -117.222 flat angles P-C4'-P energy: -74.144 tors. eta vs tors. theta energy: -140.853 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1658.637037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.637037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.593453 (E_RNA) where: Base-Base interactions energy: -1157.959 where: short stacking energy: -508.816 Base-Backbone interact. energy: 0.182 local terms energy: -506.816610 where: bonds (distance) C4'-P energy: -91.182 bonds (distance) P-C4' energy: -75.814 flat angles C4'-P-C4' energy: -110.666 flat angles P-C4'-P energy: -80.017 tors. eta vs tors. theta energy: -149.138 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1694.089531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.089531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.643116 (E_RNA) where: Base-Base interactions energy: -1166.089 where: short stacking energy: -476.968 Base-Backbone interact. energy: -2.303 local terms energy: -528.251415 where: bonds (distance) C4'-P energy: -96.492 bonds (distance) P-C4' energy: -94.487 flat angles C4'-P-C4' energy: -111.228 flat angles P-C4'-P energy: -79.755 tors. eta vs tors. theta energy: -146.289 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1562.441793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.441793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.026405 (E_RNA) where: Base-Base interactions energy: -1092.262 where: short stacking energy: -428.947 Base-Backbone interact. energy: -3.104 local terms energy: -469.660828 where: bonds (distance) C4'-P energy: -75.780 bonds (distance) P-C4' energy: -91.264 flat angles C4'-P-C4' energy: -108.934 flat angles P-C4'-P energy: -72.526 tors. eta vs tors. theta energy: -121.156 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1454.719551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.719551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.464739 (E_RNA) where: Base-Base interactions energy: -1003.183 where: short stacking energy: -385.605 Base-Backbone interact. energy: 3.494 local terms energy: -459.775911 where: bonds (distance) C4'-P energy: -84.572 bonds (distance) P-C4' energy: -89.243 flat angles C4'-P-C4' energy: -102.626 flat angles P-C4'-P energy: -69.989 tors. eta vs tors. theta energy: -113.346 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1380.894386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.894386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.983639 (E_RNA) where: Base-Base interactions energy: -940.254 where: short stacking energy: -373.432 Base-Backbone interact. energy: 2.300 local terms energy: -447.029138 where: bonds (distance) C4'-P energy: -99.805 bonds (distance) P-C4' energy: -87.108 flat angles C4'-P-C4' energy: -88.912 flat angles P-C4'-P energy: -69.412 tors. eta vs tors. theta energy: -101.792 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1326.666512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.666512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.003869 (E_RNA) where: Base-Base interactions energy: -925.137 where: short stacking energy: -368.096 Base-Backbone interact. energy: 1.713 local terms energy: -406.579870 where: bonds (distance) C4'-P energy: -85.129 bonds (distance) P-C4' energy: -73.520 flat angles C4'-P-C4' energy: -101.122 flat angles P-C4'-P energy: -53.450 tors. eta vs tors. theta energy: -93.358 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1243.123359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.123359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.666535 (E_RNA) where: Base-Base interactions energy: -872.879 where: short stacking energy: -340.349 Base-Backbone interact. energy: -1.894 local terms energy: -390.893488 where: bonds (distance) C4'-P energy: -80.082 bonds (distance) P-C4' energy: -88.918 flat angles C4'-P-C4' energy: -93.353 flat angles P-C4'-P energy: -49.364 tors. eta vs tors. theta energy: -79.177 Dist. restrs. and SS energy: 22.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1121.071812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.071812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.495232 (E_RNA) where: Base-Base interactions energy: -823.393 where: short stacking energy: -322.076 Base-Backbone interact. energy: 2.235 local terms energy: -317.336839 where: bonds (distance) C4'-P energy: -68.675 bonds (distance) P-C4' energy: -86.756 flat angles C4'-P-C4' energy: -79.704 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 17.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1771.302249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.302249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.550318 (E_RNA) where: Base-Base interactions energy: -1267.885 where: short stacking energy: -519.361 Base-Backbone interact. energy: 0.534 local terms energy: -506.200119 where: bonds (distance) C4'-P energy: -99.738 bonds (distance) P-C4' energy: -91.626 flat angles C4'-P-C4' energy: -108.997 flat angles P-C4'-P energy: -65.076 tors. eta vs tors. theta energy: -140.763 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1706.378487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.378487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.987410 (E_RNA) where: Base-Base interactions energy: -1156.470 where: short stacking energy: -475.339 Base-Backbone interact. energy: -4.756 local terms energy: -550.761775 where: bonds (distance) C4'-P energy: -110.838 bonds (distance) P-C4' energy: -103.359 flat angles C4'-P-C4' energy: -113.012 flat angles P-C4'-P energy: -82.824 tors. eta vs tors. theta energy: -140.729 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1688.767283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.767283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.424556 (E_RNA) where: Base-Base interactions energy: -1148.963 where: short stacking energy: -485.169 Base-Backbone interact. energy: -0.105 local terms energy: -542.355763 where: bonds (distance) C4'-P energy: -103.284 bonds (distance) P-C4' energy: -101.077 flat angles C4'-P-C4' energy: -116.488 flat angles P-C4'-P energy: -71.015 tors. eta vs tors. theta energy: -150.492 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1653.687200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.687200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.267178 (E_RNA) where: Base-Base interactions energy: -1149.999 where: short stacking energy: -482.613 Base-Backbone interact. energy: -1.668 local terms energy: -506.599649 where: bonds (distance) C4'-P energy: -87.593 bonds (distance) P-C4' energy: -95.658 flat angles C4'-P-C4' energy: -116.744 flat angles P-C4'-P energy: -63.655 tors. eta vs tors. theta energy: -142.950 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1571.472769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.472769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.399922 (E_RNA) where: Base-Base interactions energy: -1117.171 where: short stacking energy: -446.317 Base-Backbone interact. energy: -0.158 local terms energy: -458.070057 where: bonds (distance) C4'-P energy: -83.363 bonds (distance) P-C4' energy: -98.455 flat angles C4'-P-C4' energy: -106.945 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -114.478 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1483.187305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.187305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.550472 (E_RNA) where: Base-Base interactions energy: -1017.914 where: short stacking energy: -416.951 Base-Backbone interact. energy: 0.250 local terms energy: -471.886129 where: bonds (distance) C4'-P energy: -80.631 bonds (distance) P-C4' energy: -98.314 flat angles C4'-P-C4' energy: -89.711 flat angles P-C4'-P energy: -81.216 tors. eta vs tors. theta energy: -122.014 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1348.249153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.249153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.009400 (E_RNA) where: Base-Base interactions energy: -938.603 where: short stacking energy: -367.996 Base-Backbone interact. energy: -1.125 local terms energy: -411.282108 where: bonds (distance) C4'-P energy: -81.252 bonds (distance) P-C4' energy: -97.570 flat angles C4'-P-C4' energy: -101.960 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -88.334 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1356.220814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.220814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.643780 (E_RNA) where: Base-Base interactions energy: -954.112 where: short stacking energy: -374.692 Base-Backbone interact. energy: -3.080 local terms energy: -405.451746 where: bonds (distance) C4'-P energy: -70.527 bonds (distance) P-C4' energy: -85.279 flat angles C4'-P-C4' energy: -97.686 flat angles P-C4'-P energy: -53.821 tors. eta vs tors. theta energy: -98.139 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1241.604032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.604032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.150483 (E_RNA) where: Base-Base interactions energy: -864.927 where: short stacking energy: -372.831 Base-Backbone interact. energy: -2.106 local terms energy: -388.117961 where: bonds (distance) C4'-P energy: -88.289 bonds (distance) P-C4' energy: -86.248 flat angles C4'-P-C4' energy: -84.158 flat angles P-C4'-P energy: -53.573 tors. eta vs tors. theta energy: -75.849 Dist. restrs. and SS energy: 13.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1146.139076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.139076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.244248 (E_RNA) where: Base-Base interactions energy: -798.200 where: short stacking energy: -322.448 Base-Backbone interact. energy: -1.350 local terms energy: -368.693742 where: bonds (distance) C4'-P energy: -91.246 bonds (distance) P-C4' energy: -87.821 flat angles C4'-P-C4' energy: -70.661 flat angles P-C4'-P energy: -59.730 tors. eta vs tors. theta energy: -59.236 Dist. restrs. and SS energy: 22.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1785.122722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.122722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.791638 (E_RNA) where: Base-Base interactions energy: -1246.444 where: short stacking energy: -489.586 Base-Backbone interact. energy: -1.695 local terms energy: -538.652691 where: bonds (distance) C4'-P energy: -99.196 bonds (distance) P-C4' energy: -117.539 flat angles C4'-P-C4' energy: -116.180 flat angles P-C4'-P energy: -64.377 tors. eta vs tors. theta energy: -141.361 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1707.951763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.951763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.944195 (E_RNA) where: Base-Base interactions energy: -1170.558 where: short stacking energy: -496.799 Base-Backbone interact. energy: -5.197 local terms energy: -537.189363 where: bonds (distance) C4'-P energy: -100.097 bonds (distance) P-C4' energy: -109.282 flat angles C4'-P-C4' energy: -111.249 flat angles P-C4'-P energy: -71.575 tors. eta vs tors. theta energy: -144.985 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1679.243407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.243407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.574319 (E_RNA) where: Base-Base interactions energy: -1166.074 where: short stacking energy: -500.519 Base-Backbone interact. energy: -1.185 local terms energy: -514.314711 where: bonds (distance) C4'-P energy: -93.889 bonds (distance) P-C4' energy: -94.476 flat angles C4'-P-C4' energy: -104.800 flat angles P-C4'-P energy: -73.937 tors. eta vs tors. theta energy: -147.212 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1595.731698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.731698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.085067 (E_RNA) where: Base-Base interactions energy: -1131.144 where: short stacking energy: -429.499 Base-Backbone interact. energy: -0.584 local terms energy: -468.357135 where: bonds (distance) C4'-P energy: -85.450 bonds (distance) P-C4' energy: -104.313 flat angles C4'-P-C4' energy: -108.702 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -115.867 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1597.054963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.054963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.231417 (E_RNA) where: Base-Base interactions energy: -1118.403 where: short stacking energy: -463.223 Base-Backbone interact. energy: -0.685 local terms energy: -484.143057 where: bonds (distance) C4'-P energy: -84.764 bonds (distance) P-C4' energy: -98.401 flat angles C4'-P-C4' energy: -105.028 flat angles P-C4'-P energy: -63.633 tors. eta vs tors. theta energy: -132.317 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1459.253461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.253461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.198532 (E_RNA) where: Base-Base interactions energy: -1007.173 where: short stacking energy: -407.980 Base-Backbone interact. energy: 1.352 local terms energy: -460.377160 where: bonds (distance) C4'-P energy: -81.990 bonds (distance) P-C4' energy: -89.191 flat angles C4'-P-C4' energy: -105.609 flat angles P-C4'-P energy: -63.565 tors. eta vs tors. theta energy: -120.023 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1387.436649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.436649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.098703 (E_RNA) where: Base-Base interactions energy: -991.572 where: short stacking energy: -419.313 Base-Backbone interact. energy: -1.125 local terms energy: -397.402425 where: bonds (distance) C4'-P energy: -70.672 bonds (distance) P-C4' energy: -78.192 flat angles C4'-P-C4' energy: -97.634 flat angles P-C4'-P energy: -57.670 tors. eta vs tors. theta energy: -93.235 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1397.627581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.627581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.200219 (E_RNA) where: Base-Base interactions energy: -944.493 where: short stacking energy: -378.445 Base-Backbone interact. energy: -1.924 local terms energy: -456.783238 where: bonds (distance) C4'-P energy: -97.789 bonds (distance) P-C4' energy: -94.026 flat angles C4'-P-C4' energy: -90.576 flat angles P-C4'-P energy: -65.792 tors. eta vs tors. theta energy: -108.601 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1274.526406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.526406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.884629 (E_RNA) where: Base-Base interactions energy: -899.277 where: short stacking energy: -353.339 Base-Backbone interact. energy: -1.544 local terms energy: -386.064273 where: bonds (distance) C4'-P energy: -77.968 bonds (distance) P-C4' energy: -98.373 flat angles C4'-P-C4' energy: -88.913 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -80.043 Dist. restrs. and SS energy: 12.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1141.909886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.909886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.261748 (E_RNA) where: Base-Base interactions energy: -796.152 where: short stacking energy: -310.569 Base-Backbone interact. energy: -3.141 local terms energy: -359.969019 where: bonds (distance) C4'-P energy: -73.135 bonds (distance) P-C4' energy: -88.960 flat angles C4'-P-C4' energy: -83.752 flat angles P-C4'-P energy: -48.196 tors. eta vs tors. theta energy: -65.926 Dist. restrs. and SS energy: 17.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1791.273879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.273879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.885042 (E_RNA) where: Base-Base interactions energy: -1266.415 where: short stacking energy: -504.918 Base-Backbone interact. energy: -1.476 local terms energy: -524.994054 where: bonds (distance) C4'-P energy: -91.277 bonds (distance) P-C4' energy: -103.157 flat angles C4'-P-C4' energy: -114.714 flat angles P-C4'-P energy: -74.490 tors. eta vs tors. theta energy: -141.356 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1739.553017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.553017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.525367 (E_RNA) where: Base-Base interactions energy: -1189.996 where: short stacking energy: -510.331 Base-Backbone interact. energy: -0.015 local terms energy: -553.515020 where: bonds (distance) C4'-P energy: -107.089 bonds (distance) P-C4' energy: -107.022 flat angles C4'-P-C4' energy: -109.773 flat angles P-C4'-P energy: -79.388 tors. eta vs tors. theta energy: -150.244 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1643.698540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.698540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.275655 (E_RNA) where: Base-Base interactions energy: -1167.394 where: short stacking energy: -460.052 Base-Backbone interact. energy: -2.782 local terms energy: -475.099168 where: bonds (distance) C4'-P energy: -93.507 bonds (distance) P-C4' energy: -89.984 flat angles C4'-P-C4' energy: -97.235 flat angles P-C4'-P energy: -65.498 tors. eta vs tors. theta energy: -128.874 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1683.246419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.246419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.933389 (E_RNA) where: Base-Base interactions energy: -1179.071 where: short stacking energy: -497.005 Base-Backbone interact. energy: 0.128 local terms energy: -505.990647 where: bonds (distance) C4'-P energy: -97.322 bonds (distance) P-C4' energy: -84.687 flat angles C4'-P-C4' energy: -116.139 flat angles P-C4'-P energy: -62.635 tors. eta vs tors. theta energy: -145.208 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1588.038848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.038848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.282266 (E_RNA) where: Base-Base interactions energy: -1083.546 where: short stacking energy: -451.584 Base-Backbone interact. energy: -1.135 local terms energy: -508.601717 where: bonds (distance) C4'-P energy: -103.656 bonds (distance) P-C4' energy: -99.628 flat angles C4'-P-C4' energy: -106.053 flat angles P-C4'-P energy: -64.349 tors. eta vs tors. theta energy: -134.916 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1454.961545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.961545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.620675 (E_RNA) where: Base-Base interactions energy: -1006.279 where: short stacking energy: -418.800 Base-Backbone interact. energy: 3.199 local terms energy: -456.541136 where: bonds (distance) C4'-P energy: -89.637 bonds (distance) P-C4' energy: -99.770 flat angles C4'-P-C4' energy: -96.905 flat angles P-C4'-P energy: -53.943 tors. eta vs tors. theta energy: -116.286 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1406.389294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.389294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.662541 (E_RNA) where: Base-Base interactions energy: -955.118 where: short stacking energy: -403.579 Base-Backbone interact. energy: -1.536 local terms energy: -454.008626 where: bonds (distance) C4'-P energy: -87.921 bonds (distance) P-C4' energy: -92.880 flat angles C4'-P-C4' energy: -101.330 flat angles P-C4'-P energy: -72.974 tors. eta vs tors. theta energy: -98.903 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1312.341538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.341538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.080038 (E_RNA) where: Base-Base interactions energy: -913.147 where: short stacking energy: -368.705 Base-Backbone interact. energy: -1.007 local terms energy: -400.926373 where: bonds (distance) C4'-P energy: -82.472 bonds (distance) P-C4' energy: -84.165 flat angles C4'-P-C4' energy: -85.833 flat angles P-C4'-P energy: -50.020 tors. eta vs tors. theta energy: -98.437 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1258.979346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.979346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.803057 (E_RNA) where: Base-Base interactions energy: -863.831 where: short stacking energy: -316.956 Base-Backbone interact. energy: 0.234 local terms energy: -408.206767 where: bonds (distance) C4'-P energy: -96.534 bonds (distance) P-C4' energy: -89.743 flat angles C4'-P-C4' energy: -92.510 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -81.922 Dist. restrs. and SS energy: 12.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1113.371794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.371794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.369287 (E_RNA) where: Base-Base interactions energy: -800.049 where: short stacking energy: -298.624 Base-Backbone interact. energy: -1.927 local terms energy: -326.393038 where: bonds (distance) C4'-P energy: -68.616 bonds (distance) P-C4' energy: -75.315 flat angles C4'-P-C4' energy: -84.240 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 14.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1777.644911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.644911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.836242 (E_RNA) where: Base-Base interactions energy: -1223.599 where: short stacking energy: -507.181 Base-Backbone interact. energy: -3.379 local terms energy: -551.858456 where: bonds (distance) C4'-P energy: -105.596 bonds (distance) P-C4' energy: -103.296 flat angles C4'-P-C4' energy: -115.949 flat angles P-C4'-P energy: -84.352 tors. eta vs tors. theta energy: -142.665 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1739.887956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.887956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.038725 (E_RNA) where: Base-Base interactions energy: -1179.055 where: short stacking energy: -507.262 Base-Backbone interact. energy: -3.790 local terms energy: -563.193041 where: bonds (distance) C4'-P energy: -109.768 bonds (distance) P-C4' energy: -99.523 flat angles C4'-P-C4' energy: -128.056 flat angles P-C4'-P energy: -72.727 tors. eta vs tors. theta energy: -153.120 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1659.416692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.416692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.766936 (E_RNA) where: Base-Base interactions energy: -1165.020 where: short stacking energy: -454.878 Base-Backbone interact. energy: -1.723 local terms energy: -495.024154 where: bonds (distance) C4'-P energy: -84.976 bonds (distance) P-C4' energy: -95.969 flat angles C4'-P-C4' energy: -110.139 flat angles P-C4'-P energy: -74.004 tors. eta vs tors. theta energy: -129.937 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1671.125601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.125601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.281534 (E_RNA) where: Base-Base interactions energy: -1154.074 where: short stacking energy: -472.718 Base-Backbone interact. energy: -1.487 local terms energy: -517.720894 where: bonds (distance) C4'-P energy: -96.913 bonds (distance) P-C4' energy: -103.017 flat angles C4'-P-C4' energy: -113.060 flat angles P-C4'-P energy: -70.388 tors. eta vs tors. theta energy: -134.343 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1592.707133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.707133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.314703 (E_RNA) where: Base-Base interactions energy: -1105.144 where: short stacking energy: -458.632 Base-Backbone interact. energy: 2.515 local terms energy: -496.686610 where: bonds (distance) C4'-P energy: -104.937 bonds (distance) P-C4' energy: -92.151 flat angles C4'-P-C4' energy: -101.219 flat angles P-C4'-P energy: -72.726 tors. eta vs tors. theta energy: -125.653 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1451.024961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.024961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.969303 (E_RNA) where: Base-Base interactions energy: -1022.806 where: short stacking energy: -409.426 Base-Backbone interact. energy: -0.887 local terms energy: -431.275855 where: bonds (distance) C4'-P energy: -86.945 bonds (distance) P-C4' energy: -92.737 flat angles C4'-P-C4' energy: -92.330 flat angles P-C4'-P energy: -49.125 tors. eta vs tors. theta energy: -110.139 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1417.901394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.901394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.648165 (E_RNA) where: Base-Base interactions energy: -975.317 where: short stacking energy: -385.235 Base-Backbone interact. energy: -3.671 local terms energy: -440.660001 where: bonds (distance) C4'-P energy: -76.978 bonds (distance) P-C4' energy: -109.401 flat angles C4'-P-C4' energy: -103.876 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -102.132 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1342.350572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.350572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.085319 (E_RNA) where: Base-Base interactions energy: -954.954 where: short stacking energy: -383.155 Base-Backbone interact. energy: 0.424 local terms energy: -396.555146 where: bonds (distance) C4'-P energy: -92.442 bonds (distance) P-C4' energy: -73.438 flat angles C4'-P-C4' energy: -90.254 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -98.658 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1287.451320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.451320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.124804 (E_RNA) where: Base-Base interactions energy: -886.715 where: short stacking energy: -351.026 Base-Backbone interact. energy: 0.270 local terms energy: -407.679549 where: bonds (distance) C4'-P energy: -87.244 bonds (distance) P-C4' energy: -84.585 flat angles C4'-P-C4' energy: -83.571 flat angles P-C4'-P energy: -57.654 tors. eta vs tors. theta energy: -94.625 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1153.922280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.922280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.933355 (E_RNA) where: Base-Base interactions energy: -799.267 where: short stacking energy: -300.897 Base-Backbone interact. energy: -1.917 local terms energy: -366.749819 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -94.405 flat angles C4'-P-C4' energy: -82.060 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -72.038 Dist. restrs. and SS energy: 14.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1801.380208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.380208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.848785 (E_RNA) where: Base-Base interactions energy: -1268.302 where: short stacking energy: -504.729 Base-Backbone interact. energy: -1.769 local terms energy: -533.778552 where: bonds (distance) C4'-P energy: -100.063 bonds (distance) P-C4' energy: -110.465 flat angles C4'-P-C4' energy: -120.481 flat angles P-C4'-P energy: -70.542 tors. eta vs tors. theta energy: -132.229 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1756.049534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.049534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.557759 (E_RNA) where: Base-Base interactions energy: -1207.854 where: short stacking energy: -526.177 Base-Backbone interact. energy: -3.920 local terms energy: -548.783441 where: bonds (distance) C4'-P energy: -99.347 bonds (distance) P-C4' energy: -103.143 flat angles C4'-P-C4' energy: -117.906 flat angles P-C4'-P energy: -74.495 tors. eta vs tors. theta energy: -153.893 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1690.882585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.882585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.838843 (E_RNA) where: Base-Base interactions energy: -1168.228 where: short stacking energy: -479.638 Base-Backbone interact. energy: -3.793 local terms energy: -519.817184 where: bonds (distance) C4'-P energy: -88.201 bonds (distance) P-C4' energy: -97.605 flat angles C4'-P-C4' energy: -112.140 flat angles P-C4'-P energy: -80.296 tors. eta vs tors. theta energy: -141.576 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1634.797861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.797861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.825592 (E_RNA) where: Base-Base interactions energy: -1154.384 where: short stacking energy: -449.552 Base-Backbone interact. energy: -3.104 local terms energy: -479.337948 where: bonds (distance) C4'-P energy: -91.900 bonds (distance) P-C4' energy: -95.524 flat angles C4'-P-C4' energy: -105.976 flat angles P-C4'-P energy: -61.618 tors. eta vs tors. theta energy: -124.320 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1597.438134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.438134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.367103 (E_RNA) where: Base-Base interactions energy: -1099.305 where: short stacking energy: -476.571 Base-Backbone interact. energy: -2.566 local terms energy: -499.496539 where: bonds (distance) C4'-P energy: -104.393 bonds (distance) P-C4' energy: -86.946 flat angles C4'-P-C4' energy: -101.904 flat angles P-C4'-P energy: -72.957 tors. eta vs tors. theta energy: -133.297 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1483.501317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.501317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.414761 (E_RNA) where: Base-Base interactions energy: -1040.871 where: short stacking energy: -413.583 Base-Backbone interact. energy: 5.217 local terms energy: -453.761010 where: bonds (distance) C4'-P energy: -93.181 bonds (distance) P-C4' energy: -84.340 flat angles C4'-P-C4' energy: -97.907 flat angles P-C4'-P energy: -57.775 tors. eta vs tors. theta energy: -120.558 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1382.936939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.936939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.037027 (E_RNA) where: Base-Base interactions energy: -961.643 where: short stacking energy: -390.990 Base-Backbone interact. energy: 0.191 local terms energy: -424.584810 where: bonds (distance) C4'-P energy: -63.019 bonds (distance) P-C4' energy: -105.439 flat angles C4'-P-C4' energy: -92.381 flat angles P-C4'-P energy: -60.190 tors. eta vs tors. theta energy: -103.555 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1334.795405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.795405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.804143 (E_RNA) where: Base-Base interactions energy: -912.106 where: short stacking energy: -352.631 Base-Backbone interact. energy: -5.434 local terms energy: -432.264373 where: bonds (distance) C4'-P energy: -82.524 bonds (distance) P-C4' energy: -86.785 flat angles C4'-P-C4' energy: -96.217 flat angles P-C4'-P energy: -74.155 tors. eta vs tors. theta energy: -92.584 Dist. restrs. and SS energy: 15.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1256.553936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.553936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.156505 (E_RNA) where: Base-Base interactions energy: -887.131 where: short stacking energy: -352.378 Base-Backbone interact. energy: -2.010 local terms energy: -378.015069 where: bonds (distance) C4'-P energy: -71.666 bonds (distance) P-C4' energy: -91.268 flat angles C4'-P-C4' energy: -81.368 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -92.111 Dist. restrs. and SS energy: 10.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1133.310454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.310454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.875484 (E_RNA) where: Base-Base interactions energy: -813.768 where: short stacking energy: -297.955 Base-Backbone interact. energy: 3.882 local terms energy: -346.990120 where: bonds (distance) C4'-P energy: -70.782 bonds (distance) P-C4' energy: -93.039 flat angles C4'-P-C4' energy: -71.979 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: 23.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1788.600584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.600584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.598186 (E_RNA) where: Base-Base interactions energy: -1247.390 where: short stacking energy: -500.900 Base-Backbone interact. energy: -5.944 local terms energy: -538.263871 where: bonds (distance) C4'-P energy: -107.113 bonds (distance) P-C4' energy: -104.999 flat angles C4'-P-C4' energy: -115.500 flat angles P-C4'-P energy: -73.408 tors. eta vs tors. theta energy: -137.243 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1734.569240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.569240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.030992 (E_RNA) where: Base-Base interactions energy: -1195.878 where: short stacking energy: -501.776 Base-Backbone interact. energy: -4.940 local terms energy: -538.213524 where: bonds (distance) C4'-P energy: -98.984 bonds (distance) P-C4' energy: -99.186 flat angles C4'-P-C4' energy: -113.737 flat angles P-C4'-P energy: -81.266 tors. eta vs tors. theta energy: -145.040 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1720.661499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.661499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.862316 (E_RNA) where: Base-Base interactions energy: -1214.180 where: short stacking energy: -496.743 Base-Backbone interact. energy: -2.487 local terms energy: -505.195288 where: bonds (distance) C4'-P energy: -86.522 bonds (distance) P-C4' energy: -99.647 flat angles C4'-P-C4' energy: -105.860 flat angles P-C4'-P energy: -63.656 tors. eta vs tors. theta energy: -149.510 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1596.974517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.974517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.246858 (E_RNA) where: Base-Base interactions energy: -1111.801 where: short stacking energy: -443.556 Base-Backbone interact. energy: -2.885 local terms energy: -489.560920 where: bonds (distance) C4'-P energy: -94.566 bonds (distance) P-C4' energy: -98.959 flat angles C4'-P-C4' energy: -106.670 flat angles P-C4'-P energy: -62.985 tors. eta vs tors. theta energy: -126.382 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1574.690016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.690016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.437103 (E_RNA) where: Base-Base interactions energy: -1130.637 where: short stacking energy: -427.513 Base-Backbone interact. energy: 0.581 local terms energy: -446.380968 where: bonds (distance) C4'-P energy: -90.480 bonds (distance) P-C4' energy: -75.756 flat angles C4'-P-C4' energy: -95.888 flat angles P-C4'-P energy: -65.783 tors. eta vs tors. theta energy: -118.474 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1460.041371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.041371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.284854 (E_RNA) where: Base-Base interactions energy: -1035.517 where: short stacking energy: -424.187 Base-Backbone interact. energy: 2.011 local terms energy: -429.779326 where: bonds (distance) C4'-P energy: -81.560 bonds (distance) P-C4' energy: -79.803 flat angles C4'-P-C4' energy: -87.459 flat angles P-C4'-P energy: -72.417 tors. eta vs tors. theta energy: -108.540 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1399.366620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.366620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.414041 (E_RNA) where: Base-Base interactions energy: -972.200 where: short stacking energy: -395.743 Base-Backbone interact. energy: -3.401 local terms energy: -426.812254 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -95.191 flat angles C4'-P-C4' energy: -86.753 flat angles P-C4'-P energy: -61.643 tors. eta vs tors. theta energy: -111.152 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1314.377432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.377432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.881380 (E_RNA) where: Base-Base interactions energy: -936.396 where: short stacking energy: -339.607 Base-Backbone interact. energy: 1.661 local terms energy: -395.147111 where: bonds (distance) C4'-P energy: -89.911 bonds (distance) P-C4' energy: -78.994 flat angles C4'-P-C4' energy: -75.308 flat angles P-C4'-P energy: -60.299 tors. eta vs tors. theta energy: -90.635 Dist. restrs. and SS energy: 15.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1260.286343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.286343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.444876 (E_RNA) where: Base-Base interactions energy: -880.345 where: short stacking energy: -331.561 Base-Backbone interact. energy: 0.960 local terms energy: -386.059552 where: bonds (distance) C4'-P energy: -75.644 bonds (distance) P-C4' energy: -94.652 flat angles C4'-P-C4' energy: -89.470 flat angles P-C4'-P energy: -53.155 tors. eta vs tors. theta energy: -73.139 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1122.319831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.319831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.335627 (E_RNA) where: Base-Base interactions energy: -836.406 where: short stacking energy: -316.260 Base-Backbone interact. energy: 1.882 local terms energy: -309.810837 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -66.247 flat angles C4'-P-C4' energy: -85.753 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -61.084 Dist. restrs. and SS energy: 22.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1804.657049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.657049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.523992 (E_RNA) where: Base-Base interactions energy: -1253.407 where: short stacking energy: -518.252 Base-Backbone interact. energy: -1.376 local terms energy: -551.740240 where: bonds (distance) C4'-P energy: -96.233 bonds (distance) P-C4' energy: -100.075 flat angles C4'-P-C4' energy: -120.509 flat angles P-C4'-P energy: -91.778 tors. eta vs tors. theta energy: -143.146 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1729.272407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.272407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.599540 (E_RNA) where: Base-Base interactions energy: -1210.691 where: short stacking energy: -498.715 Base-Backbone interact. energy: -4.362 local terms energy: -518.546446 where: bonds (distance) C4'-P energy: -100.307 bonds (distance) P-C4' energy: -100.076 flat angles C4'-P-C4' energy: -111.937 flat angles P-C4'-P energy: -67.472 tors. eta vs tors. theta energy: -138.754 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1705.901064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.901064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.182548 (E_RNA) where: Base-Base interactions energy: -1167.370 where: short stacking energy: -490.619 Base-Backbone interact. energy: -2.107 local terms energy: -537.705529 where: bonds (distance) C4'-P energy: -99.050 bonds (distance) P-C4' energy: -112.230 flat angles C4'-P-C4' energy: -113.514 flat angles P-C4'-P energy: -69.774 tors. eta vs tors. theta energy: -143.137 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1597.981612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.981612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.513839 (E_RNA) where: Base-Base interactions energy: -1106.896 where: short stacking energy: -459.588 Base-Backbone interact. energy: -2.804 local terms energy: -491.814030 where: bonds (distance) C4'-P energy: -88.010 bonds (distance) P-C4' energy: -102.339 flat angles C4'-P-C4' energy: -109.815 flat angles P-C4'-P energy: -72.066 tors. eta vs tors. theta energy: -119.583 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1554.676334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.676334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.000227 (E_RNA) where: Base-Base interactions energy: -1077.747 where: short stacking energy: -425.646 Base-Backbone interact. energy: -3.833 local terms energy: -476.419499 where: bonds (distance) C4'-P energy: -89.963 bonds (distance) P-C4' energy: -100.275 flat angles C4'-P-C4' energy: -100.861 flat angles P-C4'-P energy: -74.582 tors. eta vs tors. theta energy: -110.738 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1546.142914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.142914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.990786 (E_RNA) where: Base-Base interactions energy: -1072.367 where: short stacking energy: -437.329 Base-Backbone interact. energy: -0.251 local terms energy: -475.373033 where: bonds (distance) C4'-P energy: -89.206 bonds (distance) P-C4' energy: -95.619 flat angles C4'-P-C4' energy: -107.579 flat angles P-C4'-P energy: -68.834 tors. eta vs tors. theta energy: -114.134 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1400.040662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.040662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.078788 (E_RNA) where: Base-Base interactions energy: -973.238 where: short stacking energy: -382.547 Base-Backbone interact. energy: -5.721 local terms energy: -424.119975 where: bonds (distance) C4'-P energy: -96.943 bonds (distance) P-C4' energy: -76.616 flat angles C4'-P-C4' energy: -90.567 flat angles P-C4'-P energy: -63.003 tors. eta vs tors. theta energy: -96.991 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1307.427093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.427093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.211938 (E_RNA) where: Base-Base interactions energy: -925.291 where: short stacking energy: -353.523 Base-Backbone interact. energy: -1.080 local terms energy: -393.841072 where: bonds (distance) C4'-P energy: -80.345 bonds (distance) P-C4' energy: -81.341 flat angles C4'-P-C4' energy: -89.236 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -94.310 Dist. restrs. and SS energy: 12.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1247.906507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.906507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.501008 (E_RNA) where: Base-Base interactions energy: -876.097 where: short stacking energy: -352.186 Base-Backbone interact. energy: 9.763 local terms energy: -389.166737 where: bonds (distance) C4'-P energy: -69.922 bonds (distance) P-C4' energy: -81.517 flat angles C4'-P-C4' energy: -101.421 flat angles P-C4'-P energy: -53.493 tors. eta vs tors. theta energy: -82.814 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1086.511867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.511867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.492447 (E_RNA) where: Base-Base interactions energy: -753.133 where: short stacking energy: -295.318 Base-Backbone interact. energy: 3.837 local terms energy: -362.196685 where: bonds (distance) C4'-P energy: -83.388 bonds (distance) P-C4' energy: -92.434 flat angles C4'-P-C4' energy: -71.752 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -74.435 Dist. restrs. and SS energy: 24.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1781.955650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.955650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.859514 (E_RNA) where: Base-Base interactions energy: -1240.486 where: short stacking energy: -519.810 Base-Backbone interact. energy: -1.314 local terms energy: -542.059337 where: bonds (distance) C4'-P energy: -99.547 bonds (distance) P-C4' energy: -100.921 flat angles C4'-P-C4' energy: -124.606 flat angles P-C4'-P energy: -71.732 tors. eta vs tors. theta energy: -145.254 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1728.772270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.772270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.213817 (E_RNA) where: Base-Base interactions energy: -1206.367 where: short stacking energy: -513.976 Base-Backbone interact. energy: -2.192 local terms energy: -521.654382 where: bonds (distance) C4'-P energy: -90.790 bonds (distance) P-C4' energy: -99.875 flat angles C4'-P-C4' energy: -116.722 flat angles P-C4'-P energy: -71.026 tors. eta vs tors. theta energy: -143.241 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1708.464197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.464197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.329713 (E_RNA) where: Base-Base interactions energy: -1199.084 where: short stacking energy: -494.795 Base-Backbone interact. energy: 2.422 local terms energy: -515.667986 where: bonds (distance) C4'-P energy: -98.183 bonds (distance) P-C4' energy: -96.168 flat angles C4'-P-C4' energy: -109.000 flat angles P-C4'-P energy: -73.754 tors. eta vs tors. theta energy: -138.563 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1634.592843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.592843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.837200 (E_RNA) where: Base-Base interactions energy: -1108.947 where: short stacking energy: -439.126 Base-Backbone interact. energy: -0.106 local terms energy: -529.784166 where: bonds (distance) C4'-P energy: -114.351 bonds (distance) P-C4' energy: -103.264 flat angles C4'-P-C4' energy: -107.214 flat angles P-C4'-P energy: -76.880 tors. eta vs tors. theta energy: -128.075 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1511.561930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.561930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.068636 (E_RNA) where: Base-Base interactions energy: -1046.117 where: short stacking energy: -414.549 Base-Backbone interact. energy: 4.022 local terms energy: -474.974043 where: bonds (distance) C4'-P energy: -81.460 bonds (distance) P-C4' energy: -98.224 flat angles C4'-P-C4' energy: -101.055 flat angles P-C4'-P energy: -70.128 tors. eta vs tors. theta energy: -124.107 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1573.724173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.724173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.637330 (E_RNA) where: Base-Base interactions energy: -1098.019 where: short stacking energy: -454.365 Base-Backbone interact. energy: 0.002 local terms energy: -480.620499 where: bonds (distance) C4'-P energy: -86.968 bonds (distance) P-C4' energy: -88.095 flat angles C4'-P-C4' energy: -95.071 flat angles P-C4'-P energy: -76.760 tors. eta vs tors. theta energy: -133.727 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1390.425156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.425156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.226014 (E_RNA) where: Base-Base interactions energy: -974.568 where: short stacking energy: -383.775 Base-Backbone interact. energy: -2.023 local terms energy: -417.635010 where: bonds (distance) C4'-P energy: -71.384 bonds (distance) P-C4' energy: -105.814 flat angles C4'-P-C4' energy: -93.180 flat angles P-C4'-P energy: -58.256 tors. eta vs tors. theta energy: -89.001 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1321.200314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.200314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.738376 (E_RNA) where: Base-Base interactions energy: -916.240 where: short stacking energy: -362.916 Base-Backbone interact. energy: 0.638 local terms energy: -417.135955 where: bonds (distance) C4'-P energy: -89.029 bonds (distance) P-C4' energy: -92.569 flat angles C4'-P-C4' energy: -102.814 flat angles P-C4'-P energy: -44.291 tors. eta vs tors. theta energy: -88.433 Dist. restrs. and SS energy: 11.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1208.050253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.050253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.000303 (E_RNA) where: Base-Base interactions energy: -878.603 where: short stacking energy: -348.752 Base-Backbone interact. energy: -2.396 local terms energy: -342.001196 where: bonds (distance) C4'-P energy: -60.210 bonds (distance) P-C4' energy: -95.627 flat angles C4'-P-C4' energy: -79.495 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -71.842 Dist. restrs. and SS energy: 14.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1130.082018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.082018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.739927 (E_RNA) where: Base-Base interactions energy: -808.557 where: short stacking energy: -322.362 Base-Backbone interact. energy: 2.104 local terms energy: -344.286813 where: bonds (distance) C4'-P energy: -77.515 bonds (distance) P-C4' energy: -86.224 flat angles C4'-P-C4' energy: -75.344 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -58.477 Dist. restrs. and SS energy: 20.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1771.919076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.919076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.794273 (E_RNA) where: Base-Base interactions energy: -1253.746 where: short stacking energy: -511.219 Base-Backbone interact. energy: -0.667 local terms energy: -519.381596 where: bonds (distance) C4'-P energy: -104.501 bonds (distance) P-C4' energy: -91.339 flat angles C4'-P-C4' energy: -113.419 flat angles P-C4'-P energy: -73.008 tors. eta vs tors. theta energy: -137.114 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1755.066149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.066149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.888701 (E_RNA) where: Base-Base interactions energy: -1233.731 where: short stacking energy: -500.173 Base-Backbone interact. energy: 2.279 local terms energy: -524.436502 where: bonds (distance) C4'-P energy: -111.573 bonds (distance) P-C4' energy: -100.262 flat angles C4'-P-C4' energy: -108.625 flat angles P-C4'-P energy: -63.837 tors. eta vs tors. theta energy: -140.139 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1704.079521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.079521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.794870 (E_RNA) where: Base-Base interactions energy: -1174.162 where: short stacking energy: -502.820 Base-Backbone interact. energy: -4.346 local terms energy: -528.287265 where: bonds (distance) C4'-P energy: -103.492 bonds (distance) P-C4' energy: -104.562 flat angles C4'-P-C4' energy: -108.566 flat angles P-C4'-P energy: -71.241 tors. eta vs tors. theta energy: -140.426 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1625.898715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.898715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.483984 (E_RNA) where: Base-Base interactions energy: -1126.861 where: short stacking energy: -441.223 Base-Backbone interact. energy: -2.190 local terms energy: -498.432566 where: bonds (distance) C4'-P energy: -96.552 bonds (distance) P-C4' energy: -91.220 flat angles C4'-P-C4' energy: -110.822 flat angles P-C4'-P energy: -67.354 tors. eta vs tors. theta energy: -132.485 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1586.618775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.618775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.822068 (E_RNA) where: Base-Base interactions energy: -1103.568 where: short stacking energy: -451.945 Base-Backbone interact. energy: -2.269 local terms energy: -483.985205 where: bonds (distance) C4'-P energy: -92.502 bonds (distance) P-C4' energy: -97.868 flat angles C4'-P-C4' energy: -101.103 flat angles P-C4'-P energy: -60.804 tors. eta vs tors. theta energy: -131.708 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1512.232438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.232438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.323095 (E_RNA) where: Base-Base interactions energy: -1056.028 where: short stacking energy: -451.760 Base-Backbone interact. energy: 0.376 local terms energy: -460.671515 where: bonds (distance) C4'-P energy: -92.492 bonds (distance) P-C4' energy: -82.254 flat angles C4'-P-C4' energy: -96.324 flat angles P-C4'-P energy: -57.830 tors. eta vs tors. theta energy: -131.771 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1360.578937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.578937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.597898 (E_RNA) where: Base-Base interactions energy: -924.818 where: short stacking energy: -402.774 Base-Backbone interact. energy: 2.164 local terms energy: -443.943777 where: bonds (distance) C4'-P energy: -87.847 bonds (distance) P-C4' energy: -87.626 flat angles C4'-P-C4' energy: -106.566 flat angles P-C4'-P energy: -67.485 tors. eta vs tors. theta energy: -94.420 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1314.350869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.350869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.288315 (E_RNA) where: Base-Base interactions energy: -941.105 where: short stacking energy: -373.248 Base-Backbone interact. energy: -3.186 local terms energy: -386.997468 where: bonds (distance) C4'-P energy: -82.268 bonds (distance) P-C4' energy: -81.194 flat angles C4'-P-C4' energy: -92.047 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -89.629 Dist. restrs. and SS energy: 16.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1255.745385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.745385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.479513 (E_RNA) where: Base-Base interactions energy: -883.545 where: short stacking energy: -326.162 Base-Backbone interact. energy: -1.024 local terms energy: -379.910823 where: bonds (distance) C4'-P energy: -81.625 bonds (distance) P-C4' energy: -82.543 flat angles C4'-P-C4' energy: -87.100 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -78.062 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1017.273565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.273565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.162099 (E_RNA) where: Base-Base interactions energy: -678.477 where: short stacking energy: -266.183 Base-Backbone interact. energy: -5.299 local terms energy: -365.386310 where: bonds (distance) C4'-P energy: -84.122 bonds (distance) P-C4' energy: -82.232 flat angles C4'-P-C4' energy: -94.401 flat angles P-C4'-P energy: -52.943 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 31.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1759.858966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.858966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.119817 (E_RNA) where: Base-Base interactions energy: -1221.849 where: short stacking energy: -496.759 Base-Backbone interact. energy: -3.816 local terms energy: -536.454341 where: bonds (distance) C4'-P energy: -110.908 bonds (distance) P-C4' energy: -101.561 flat angles C4'-P-C4' energy: -116.105 flat angles P-C4'-P energy: -77.575 tors. eta vs tors. theta energy: -130.307 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1774.032760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.032760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.855176 (E_RNA) where: Base-Base interactions energy: -1226.562 where: short stacking energy: -499.684 Base-Backbone interact. energy: 1.312 local terms energy: -549.605430 where: bonds (distance) C4'-P energy: -106.146 bonds (distance) P-C4' energy: -110.453 flat angles C4'-P-C4' energy: -113.688 flat angles P-C4'-P energy: -71.113 tors. eta vs tors. theta energy: -148.205 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1681.674466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.674466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.617763 (E_RNA) where: Base-Base interactions energy: -1151.713 where: short stacking energy: -480.894 Base-Backbone interact. energy: -0.979 local terms energy: -532.925983 where: bonds (distance) C4'-P energy: -94.615 bonds (distance) P-C4' energy: -88.671 flat angles C4'-P-C4' energy: -114.968 flat angles P-C4'-P energy: -87.183 tors. eta vs tors. theta energy: -147.489 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1655.353219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.353219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.439596 (E_RNA) where: Base-Base interactions energy: -1143.556 where: short stacking energy: -465.441 Base-Backbone interact. energy: -1.969 local terms energy: -511.914144 where: bonds (distance) C4'-P energy: -91.518 bonds (distance) P-C4' energy: -100.103 flat angles C4'-P-C4' energy: -109.894 flat angles P-C4'-P energy: -78.951 tors. eta vs tors. theta energy: -131.448 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1582.992585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.992585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.455987 (E_RNA) where: Base-Base interactions energy: -1111.311 where: short stacking energy: -447.801 Base-Backbone interact. energy: 0.366 local terms energy: -474.511125 where: bonds (distance) C4'-P energy: -88.706 bonds (distance) P-C4' energy: -82.831 flat angles C4'-P-C4' energy: -108.970 flat angles P-C4'-P energy: -62.127 tors. eta vs tors. theta energy: -131.878 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1497.058551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.058551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.465234 (E_RNA) where: Base-Base interactions energy: -1053.837 where: short stacking energy: -429.324 Base-Backbone interact. energy: 2.642 local terms energy: -450.269364 where: bonds (distance) C4'-P energy: -83.255 bonds (distance) P-C4' energy: -97.235 flat angles C4'-P-C4' energy: -100.354 flat angles P-C4'-P energy: -65.201 tors. eta vs tors. theta energy: -104.224 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1358.687990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.687990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.933479 (E_RNA) where: Base-Base interactions energy: -917.457 where: short stacking energy: -387.794 Base-Backbone interact. energy: -4.570 local terms energy: -441.907134 where: bonds (distance) C4'-P energy: -95.987 bonds (distance) P-C4' energy: -93.273 flat angles C4'-P-C4' energy: -98.538 flat angles P-C4'-P energy: -54.940 tors. eta vs tors. theta energy: -99.169 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1364.266207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.266207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.566992 (E_RNA) where: Base-Base interactions energy: -974.216 where: short stacking energy: -373.063 Base-Backbone interact. energy: -2.431 local terms energy: -392.919906 where: bonds (distance) C4'-P energy: -89.199 bonds (distance) P-C4' energy: -76.485 flat angles C4'-P-C4' energy: -82.735 flat angles P-C4'-P energy: -60.623 tors. eta vs tors. theta energy: -83.878 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1309.228386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.228386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.912854 (E_RNA) where: Base-Base interactions energy: -914.618 where: short stacking energy: -381.702 Base-Backbone interact. energy: -1.777 local terms energy: -412.518129 where: bonds (distance) C4'-P energy: -84.681 bonds (distance) P-C4' energy: -101.862 flat angles C4'-P-C4' energy: -81.164 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -97.727 Dist. restrs. and SS energy: 19.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1172.797146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.797146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.342988 (E_RNA) where: Base-Base interactions energy: -805.818 where: short stacking energy: -314.155 Base-Backbone interact. energy: 0.403 local terms energy: -382.927929 where: bonds (distance) C4'-P energy: -83.630 bonds (distance) P-C4' energy: -93.431 flat angles C4'-P-C4' energy: -90.655 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -74.767 Dist. restrs. and SS energy: 15.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1794.517405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.517405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.538524 (E_RNA) where: Base-Base interactions energy: -1268.281 where: short stacking energy: -528.718 Base-Backbone interact. energy: 0.441 local terms energy: -527.698351 where: bonds (distance) C4'-P energy: -105.476 bonds (distance) P-C4' energy: -89.451 flat angles C4'-P-C4' energy: -118.123 flat angles P-C4'-P energy: -72.982 tors. eta vs tors. theta energy: -141.665 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1774.627874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.627874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.935415 (E_RNA) where: Base-Base interactions energy: -1270.881 where: short stacking energy: -515.001 Base-Backbone interact. energy: -2.725 local terms energy: -503.329758 where: bonds (distance) C4'-P energy: -80.923 bonds (distance) P-C4' energy: -113.045 flat angles C4'-P-C4' energy: -103.702 flat angles P-C4'-P energy: -69.584 tors. eta vs tors. theta energy: -136.077 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1664.690055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.690055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.246442 (E_RNA) where: Base-Base interactions energy: -1155.666 where: short stacking energy: -473.935 Base-Backbone interact. energy: -0.861 local terms energy: -509.719323 where: bonds (distance) C4'-P energy: -91.051 bonds (distance) P-C4' energy: -97.400 flat angles C4'-P-C4' energy: -105.729 flat angles P-C4'-P energy: -87.517 tors. eta vs tors. theta energy: -128.023 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1633.455831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.455831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.186158 (E_RNA) where: Base-Base interactions energy: -1150.592 where: short stacking energy: -495.048 Base-Backbone interact. energy: -1.035 local terms energy: -490.558936 where: bonds (distance) C4'-P energy: -100.417 bonds (distance) P-C4' energy: -89.162 flat angles C4'-P-C4' energy: -97.164 flat angles P-C4'-P energy: -71.306 tors. eta vs tors. theta energy: -132.510 Dist. restrs. and SS energy: 8.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1567.576065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.576065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.361920 (E_RNA) where: Base-Base interactions energy: -1079.037 where: short stacking energy: -440.187 Base-Backbone interact. energy: -4.503 local terms energy: -486.821573 where: bonds (distance) C4'-P energy: -93.204 bonds (distance) P-C4' energy: -91.476 flat angles C4'-P-C4' energy: -105.407 flat angles P-C4'-P energy: -71.194 tors. eta vs tors. theta energy: -125.540 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1525.835555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.835555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.765028 (E_RNA) where: Base-Base interactions energy: -1063.807 where: short stacking energy: -449.761 Base-Backbone interact. energy: 0.149 local terms energy: -467.106348 where: bonds (distance) C4'-P energy: -94.394 bonds (distance) P-C4' energy: -95.492 flat angles C4'-P-C4' energy: -92.015 flat angles P-C4'-P energy: -61.657 tors. eta vs tors. theta energy: -123.548 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1379.806272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.806272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.890006 (E_RNA) where: Base-Base interactions energy: -949.097 where: short stacking energy: -387.233 Base-Backbone interact. energy: 0.852 local terms energy: -438.644527 where: bonds (distance) C4'-P energy: -98.268 bonds (distance) P-C4' energy: -77.146 flat angles C4'-P-C4' energy: -97.859 flat angles P-C4'-P energy: -58.040 tors. eta vs tors. theta energy: -107.331 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1313.356071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.356071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.635098 (E_RNA) where: Base-Base interactions energy: -932.682 where: short stacking energy: -363.187 Base-Backbone interact. energy: -3.935 local terms energy: -385.018013 where: bonds (distance) C4'-P energy: -71.233 bonds (distance) P-C4' energy: -85.915 flat angles C4'-P-C4' energy: -88.756 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -99.266 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1274.119506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.119506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.981929 (E_RNA) where: Base-Base interactions energy: -910.425 where: short stacking energy: -369.291 Base-Backbone interact. energy: -3.070 local terms energy: -385.486988 where: bonds (distance) C4'-P energy: -82.583 bonds (distance) P-C4' energy: -72.162 flat angles C4'-P-C4' energy: -93.650 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -93.413 Dist. restrs. and SS energy: 24.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1235.218689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.218689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.892457 (E_RNA) where: Base-Base interactions energy: -844.239 where: short stacking energy: -312.302 Base-Backbone interact. energy: -3.980 local terms energy: -404.673254 where: bonds (distance) C4'-P energy: -93.543 bonds (distance) P-C4' energy: -94.331 flat angles C4'-P-C4' energy: -89.723 flat angles P-C4'-P energy: -58.757 tors. eta vs tors. theta energy: -68.320 Dist. restrs. and SS energy: 17.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1811.801920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.801920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.291461 (E_RNA) where: Base-Base interactions energy: -1252.807 where: short stacking energy: -532.739 Base-Backbone interact. energy: -0.301 local terms energy: -559.183191 where: bonds (distance) C4'-P energy: -105.051 bonds (distance) P-C4' energy: -110.267 flat angles C4'-P-C4' energy: -110.979 flat angles P-C4'-P energy: -82.774 tors. eta vs tors. theta energy: -150.111 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1728.204076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.204076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.347442 (E_RNA) where: Base-Base interactions energy: -1216.821 where: short stacking energy: -495.370 Base-Backbone interact. energy: 1.466 local terms energy: -515.991719 where: bonds (distance) C4'-P energy: -107.707 bonds (distance) P-C4' energy: -98.331 flat angles C4'-P-C4' energy: -103.801 flat angles P-C4'-P energy: -71.071 tors. eta vs tors. theta energy: -135.081 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1673.187936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.187936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.256141 (E_RNA) where: Base-Base interactions energy: -1150.955 where: short stacking energy: -468.797 Base-Backbone interact. energy: -1.408 local terms energy: -522.892720 where: bonds (distance) C4'-P energy: -106.393 bonds (distance) P-C4' energy: -88.793 flat angles C4'-P-C4' energy: -112.452 flat angles P-C4'-P energy: -87.012 tors. eta vs tors. theta energy: -128.243 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1630.845094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.845094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.828043 (E_RNA) where: Base-Base interactions energy: -1138.324 where: short stacking energy: -479.671 Base-Backbone interact. energy: -2.248 local terms energy: -496.256018 where: bonds (distance) C4'-P energy: -86.790 bonds (distance) P-C4' energy: -97.029 flat angles C4'-P-C4' energy: -115.350 flat angles P-C4'-P energy: -66.313 tors. eta vs tors. theta energy: -130.773 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1581.315130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.315130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.662925 (E_RNA) where: Base-Base interactions energy: -1091.787 where: short stacking energy: -433.440 Base-Backbone interact. energy: 1.699 local terms energy: -494.575630 where: bonds (distance) C4'-P energy: -101.752 bonds (distance) P-C4' energy: -98.653 flat angles C4'-P-C4' energy: -94.007 flat angles P-C4'-P energy: -63.992 tors. eta vs tors. theta energy: -136.172 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1489.790759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.790759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.211046 (E_RNA) where: Base-Base interactions energy: -1031.124 where: short stacking energy: -430.330 Base-Backbone interact. energy: 5.371 local terms energy: -467.458338 where: bonds (distance) C4'-P energy: -92.566 bonds (distance) P-C4' energy: -92.355 flat angles C4'-P-C4' energy: -109.971 flat angles P-C4'-P energy: -50.587 tors. eta vs tors. theta energy: -121.979 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1385.053047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.053047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.953467 (E_RNA) where: Base-Base interactions energy: -955.629 where: short stacking energy: -401.222 Base-Backbone interact. energy: -2.270 local terms energy: -436.054770 where: bonds (distance) C4'-P energy: -92.020 bonds (distance) P-C4' energy: -84.242 flat angles C4'-P-C4' energy: -111.717 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -103.948 Dist. restrs. and SS energy: 8.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1298.150832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.150832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.766324 (E_RNA) where: Base-Base interactions energy: -881.918 where: short stacking energy: -368.932 Base-Backbone interact. energy: -1.233 local terms energy: -423.614577 where: bonds (distance) C4'-P energy: -86.186 bonds (distance) P-C4' energy: -98.435 flat angles C4'-P-C4' energy: -85.788 flat angles P-C4'-P energy: -54.840 tors. eta vs tors. theta energy: -98.365 Dist. restrs. and SS energy: 8.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1275.206235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.206235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.369591 (E_RNA) where: Base-Base interactions energy: -894.795 where: short stacking energy: -349.004 Base-Backbone interact. energy: -2.511 local terms energy: -391.063971 where: bonds (distance) C4'-P energy: -83.979 bonds (distance) P-C4' energy: -81.598 flat angles C4'-P-C4' energy: -93.732 flat angles P-C4'-P energy: -50.461 tors. eta vs tors. theta energy: -81.293 Dist. restrs. and SS energy: 13.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1154.637381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.637381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.590840 (E_RNA) where: Base-Base interactions energy: -841.494 where: short stacking energy: -329.787 Base-Backbone interact. energy: 9.093 local terms energy: -337.189829 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -71.972 flat angles C4'-P-C4' energy: -77.860 flat angles P-C4'-P energy: -58.386 tors. eta vs tors. theta energy: -74.287 Dist. restrs. and SS energy: 14.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1776.960917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.960917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.037220 (E_RNA) where: Base-Base interactions energy: -1234.524 where: short stacking energy: -522.288 Base-Backbone interact. energy: -3.654 local terms energy: -539.859066 where: bonds (distance) C4'-P energy: -98.465 bonds (distance) P-C4' energy: -103.528 flat angles C4'-P-C4' energy: -112.044 flat angles P-C4'-P energy: -87.053 tors. eta vs tors. theta energy: -138.770 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1756.555222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.555222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.719531 (E_RNA) where: Base-Base interactions energy: -1232.671 where: short stacking energy: -483.799 Base-Backbone interact. energy: -0.304 local terms energy: -525.744203 where: bonds (distance) C4'-P energy: -98.833 bonds (distance) P-C4' energy: -106.137 flat angles C4'-P-C4' energy: -123.899 flat angles P-C4'-P energy: -60.551 tors. eta vs tors. theta energy: -136.325 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1656.152317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.152317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.242921 (E_RNA) where: Base-Base interactions energy: -1129.810 where: short stacking energy: -455.724 Base-Backbone interact. energy: -3.376 local terms energy: -524.056685 where: bonds (distance) C4'-P energy: -102.655 bonds (distance) P-C4' energy: -102.894 flat angles C4'-P-C4' energy: -112.355 flat angles P-C4'-P energy: -80.268 tors. eta vs tors. theta energy: -125.885 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1612.357552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.357552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.725422 (E_RNA) where: Base-Base interactions energy: -1120.350 where: short stacking energy: -474.007 Base-Backbone interact. energy: -1.360 local terms energy: -493.015460 where: bonds (distance) C4'-P energy: -95.534 bonds (distance) P-C4' energy: -92.774 flat angles C4'-P-C4' energy: -110.573 flat angles P-C4'-P energy: -63.422 tors. eta vs tors. theta energy: -130.713 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1529.166663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.166663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.718399 (E_RNA) where: Base-Base interactions energy: -1051.770 where: short stacking energy: -435.802 Base-Backbone interact. energy: -0.612 local terms energy: -481.337139 where: bonds (distance) C4'-P energy: -88.950 bonds (distance) P-C4' energy: -107.272 flat angles C4'-P-C4' energy: -115.221 flat angles P-C4'-P energy: -63.804 tors. eta vs tors. theta energy: -106.090 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1526.326074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.326074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.953807 (E_RNA) where: Base-Base interactions energy: -1055.038 where: short stacking energy: -455.926 Base-Backbone interact. energy: 2.378 local terms energy: -475.293654 where: bonds (distance) C4'-P energy: -93.381 bonds (distance) P-C4' energy: -98.060 flat angles C4'-P-C4' energy: -100.745 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -127.995 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1369.922091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.922091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.811868 (E_RNA) where: Base-Base interactions energy: -942.051 where: short stacking energy: -362.766 Base-Backbone interact. energy: -1.541 local terms energy: -434.220296 where: bonds (distance) C4'-P energy: -87.243 bonds (distance) P-C4' energy: -102.907 flat angles C4'-P-C4' energy: -98.940 flat angles P-C4'-P energy: -65.624 tors. eta vs tors. theta energy: -79.506 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1294.076176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.076176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.269383 (E_RNA) where: Base-Base interactions energy: -889.112 where: short stacking energy: -364.780 Base-Backbone interact. energy: -0.982 local terms energy: -414.175217 where: bonds (distance) C4'-P energy: -70.267 bonds (distance) P-C4' energy: -94.236 flat angles C4'-P-C4' energy: -100.933 flat angles P-C4'-P energy: -53.647 tors. eta vs tors. theta energy: -95.092 Dist. restrs. and SS energy: 10.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1270.153909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.153909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.582121 (E_RNA) where: Base-Base interactions energy: -879.823 where: short stacking energy: -369.989 Base-Backbone interact. energy: 4.784 local terms energy: -403.542857 where: bonds (distance) C4'-P energy: -79.918 bonds (distance) P-C4' energy: -75.267 flat angles C4'-P-C4' energy: -92.816 flat angles P-C4'-P energy: -61.730 tors. eta vs tors. theta energy: -93.812 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1149.578299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.578299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.725142 (E_RNA) where: Base-Base interactions energy: -821.436 where: short stacking energy: -323.087 Base-Backbone interact. energy: 5.039 local terms energy: -348.327629 where: bonds (distance) C4'-P energy: -72.307 bonds (distance) P-C4' energy: -90.763 flat angles C4'-P-C4' energy: -79.650 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -67.276 Dist. restrs. and SS energy: 15.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1784.347675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.347675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.320856 (E_RNA) where: Base-Base interactions energy: -1245.584 where: short stacking energy: -529.031 Base-Backbone interact. energy: 3.879 local terms energy: -543.616135 where: bonds (distance) C4'-P energy: -96.583 bonds (distance) P-C4' energy: -113.230 flat angles C4'-P-C4' energy: -122.678 flat angles P-C4'-P energy: -62.341 tors. eta vs tors. theta energy: -148.783 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1768.126823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.126823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.328698 (E_RNA) where: Base-Base interactions energy: -1241.254 where: short stacking energy: -499.584 Base-Backbone interact. energy: -3.636 local terms energy: -525.439044 where: bonds (distance) C4'-P energy: -107.235 bonds (distance) P-C4' energy: -100.751 flat angles C4'-P-C4' energy: -109.954 flat angles P-C4'-P energy: -70.636 tors. eta vs tors. theta energy: -136.863 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1649.788468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.788468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.331746 (E_RNA) where: Base-Base interactions energy: -1154.417 where: short stacking energy: -476.658 Base-Backbone interact. energy: -2.892 local terms energy: -495.022135 where: bonds (distance) C4'-P energy: -87.342 bonds (distance) P-C4' energy: -113.914 flat angles C4'-P-C4' energy: -103.013 flat angles P-C4'-P energy: -65.871 tors. eta vs tors. theta energy: -124.882 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1607.334107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.334107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.994750 (E_RNA) where: Base-Base interactions energy: -1094.007 where: short stacking energy: -453.867 Base-Backbone interact. energy: -3.218 local terms energy: -511.769199 where: bonds (distance) C4'-P energy: -109.903 bonds (distance) P-C4' energy: -110.332 flat angles C4'-P-C4' energy: -101.368 flat angles P-C4'-P energy: -65.378 tors. eta vs tors. theta energy: -124.788 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1571.139076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.139076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.509112 (E_RNA) where: Base-Base interactions energy: -1091.354 where: short stacking energy: -427.595 Base-Backbone interact. energy: 2.992 local terms energy: -486.147054 where: bonds (distance) C4'-P energy: -97.705 bonds (distance) P-C4' energy: -89.871 flat angles C4'-P-C4' energy: -115.140 flat angles P-C4'-P energy: -61.717 tors. eta vs tors. theta energy: -121.714 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1529.720721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.720721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.768857 (E_RNA) where: Base-Base interactions energy: -1057.565 where: short stacking energy: -443.157 Base-Backbone interact. energy: 1.924 local terms energy: -475.128371 where: bonds (distance) C4'-P energy: -85.496 bonds (distance) P-C4' energy: -97.107 flat angles C4'-P-C4' energy: -97.955 flat angles P-C4'-P energy: -69.131 tors. eta vs tors. theta energy: -125.440 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1376.225132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.225132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.414101 (E_RNA) where: Base-Base interactions energy: -956.126 where: short stacking energy: -382.164 Base-Backbone interact. energy: 0.428 local terms energy: -431.716495 where: bonds (distance) C4'-P energy: -90.941 bonds (distance) P-C4' energy: -94.602 flat angles C4'-P-C4' energy: -97.318 flat angles P-C4'-P energy: -49.990 tors. eta vs tors. theta energy: -98.865 Dist. restrs. and SS energy: 11.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1338.712384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.712384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.689458 (E_RNA) where: Base-Base interactions energy: -924.102 where: short stacking energy: -367.974 Base-Backbone interact. energy: -1.790 local terms energy: -419.797799 where: bonds (distance) C4'-P energy: -92.159 bonds (distance) P-C4' energy: -84.808 flat angles C4'-P-C4' energy: -93.023 flat angles P-C4'-P energy: -59.685 tors. eta vs tors. theta energy: -90.121 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1247.132674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.132674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.835295 (E_RNA) where: Base-Base interactions energy: -860.589 where: short stacking energy: -355.808 Base-Backbone interact. energy: -1.847 local terms energy: -397.399544 where: bonds (distance) C4'-P energy: -70.845 bonds (distance) P-C4' energy: -84.731 flat angles C4'-P-C4' energy: -102.477 flat angles P-C4'-P energy: -51.539 tors. eta vs tors. theta energy: -87.807 Dist. restrs. and SS energy: 12.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1149.187926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.187926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.309959 (E_RNA) where: Base-Base interactions energy: -805.252 where: short stacking energy: -311.992 Base-Backbone interact. energy: -3.419 local terms energy: -352.638828 where: bonds (distance) C4'-P energy: -90.242 bonds (distance) P-C4' energy: -75.902 flat angles C4'-P-C4' energy: -80.658 flat angles P-C4'-P energy: -49.139 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: 12.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1794.424681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.424681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.475646 (E_RNA) where: Base-Base interactions energy: -1227.804 where: short stacking energy: -522.541 Base-Backbone interact. energy: 4.118 local terms energy: -571.790098 where: bonds (distance) C4'-P energy: -108.536 bonds (distance) P-C4' energy: -110.988 flat angles C4'-P-C4' energy: -112.929 flat angles P-C4'-P energy: -85.176 tors. eta vs tors. theta energy: -154.162 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1741.560489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.560489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.492210 (E_RNA) where: Base-Base interactions energy: -1186.371 where: short stacking energy: -496.243 Base-Backbone interact. energy: 1.162 local terms energy: -558.282954 where: bonds (distance) C4'-P energy: -108.592 bonds (distance) P-C4' energy: -116.764 flat angles C4'-P-C4' energy: -115.620 flat angles P-C4'-P energy: -85.876 tors. eta vs tors. theta energy: -131.431 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1673.512448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.512448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.424903 (E_RNA) where: Base-Base interactions energy: -1168.022 where: short stacking energy: -459.662 Base-Backbone interact. energy: -2.617 local terms energy: -505.786186 where: bonds (distance) C4'-P energy: -105.428 bonds (distance) P-C4' energy: -98.987 flat angles C4'-P-C4' energy: -97.072 flat angles P-C4'-P energy: -71.204 tors. eta vs tors. theta energy: -133.094 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1612.563951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.563951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.933111 (E_RNA) where: Base-Base interactions energy: -1127.961 where: short stacking energy: -475.722 Base-Backbone interact. energy: 3.836 local terms energy: -491.807796 where: bonds (distance) C4'-P energy: -87.930 bonds (distance) P-C4' energy: -108.158 flat angles C4'-P-C4' energy: -102.775 flat angles P-C4'-P energy: -68.028 tors. eta vs tors. theta energy: -124.917 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1546.897391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.897391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.414045 (E_RNA) where: Base-Base interactions energy: -1070.415 where: short stacking energy: -434.124 Base-Backbone interact. energy: -0.847 local terms energy: -480.152791 where: bonds (distance) C4'-P energy: -93.607 bonds (distance) P-C4' energy: -96.571 flat angles C4'-P-C4' energy: -103.829 flat angles P-C4'-P energy: -61.713 tors. eta vs tors. theta energy: -124.432 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1496.367624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.367624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.699887 (E_RNA) where: Base-Base interactions energy: -1038.508 where: short stacking energy: -395.579 Base-Backbone interact. energy: 2.431 local terms energy: -464.622857 where: bonds (distance) C4'-P energy: -92.235 bonds (distance) P-C4' energy: -94.611 flat angles C4'-P-C4' energy: -103.870 flat angles P-C4'-P energy: -55.358 tors. eta vs tors. theta energy: -118.549 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1398.285046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.285046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.889281 (E_RNA) where: Base-Base interactions energy: -980.133 where: short stacking energy: -389.996 Base-Backbone interact. energy: 3.866 local terms energy: -428.622374 where: bonds (distance) C4'-P energy: -81.990 bonds (distance) P-C4' energy: -89.359 flat angles C4'-P-C4' energy: -95.303 flat angles P-C4'-P energy: -61.661 tors. eta vs tors. theta energy: -100.310 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1338.552417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.552417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.172466 (E_RNA) where: Base-Base interactions energy: -910.902 where: short stacking energy: -364.224 Base-Backbone interact. energy: -0.850 local terms energy: -432.420374 where: bonds (distance) C4'-P energy: -98.411 bonds (distance) P-C4' energy: -79.296 flat angles C4'-P-C4' energy: -102.875 flat angles P-C4'-P energy: -66.115 tors. eta vs tors. theta energy: -85.723 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1259.918838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.918838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.508110 (E_RNA) where: Base-Base interactions energy: -858.172 where: short stacking energy: -349.087 Base-Backbone interact. energy: 1.556 local terms energy: -414.891751 where: bonds (distance) C4'-P energy: -71.846 bonds (distance) P-C4' energy: -103.899 flat angles C4'-P-C4' energy: -89.738 flat angles P-C4'-P energy: -63.729 tors. eta vs tors. theta energy: -85.680 Dist. restrs. and SS energy: 11.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1114.223977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.223977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.067102 (E_RNA) where: Base-Base interactions energy: -775.138 where: short stacking energy: -296.285 Base-Backbone interact. energy: -1.261 local terms energy: -360.667565 where: bonds (distance) C4'-P energy: -86.560 bonds (distance) P-C4' energy: -89.081 flat angles C4'-P-C4' energy: -74.819 flat angles P-C4'-P energy: -47.835 tors. eta vs tors. theta energy: -62.372 Dist. restrs. and SS energy: 22.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1805.188810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.188810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.130610 (E_RNA) where: Base-Base interactions energy: -1268.113 where: short stacking energy: -527.834 Base-Backbone interact. energy: -2.453 local terms energy: -535.565277 where: bonds (distance) C4'-P energy: -95.807 bonds (distance) P-C4' energy: -113.333 flat angles C4'-P-C4' energy: -120.039 flat angles P-C4'-P energy: -68.036 tors. eta vs tors. theta energy: -138.351 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1743.610744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.610744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.736904 (E_RNA) where: Base-Base interactions energy: -1226.910 where: short stacking energy: -495.331 Base-Backbone interact. energy: -2.154 local terms energy: -515.672347 where: bonds (distance) C4'-P energy: -88.199 bonds (distance) P-C4' energy: -111.601 flat angles C4'-P-C4' energy: -111.918 flat angles P-C4'-P energy: -76.085 tors. eta vs tors. theta energy: -127.869 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1677.258280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.258280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.083866 (E_RNA) where: Base-Base interactions energy: -1158.965 where: short stacking energy: -488.759 Base-Backbone interact. energy: -2.911 local terms energy: -518.208447 where: bonds (distance) C4'-P energy: -91.750 bonds (distance) P-C4' energy: -109.488 flat angles C4'-P-C4' energy: -108.671 flat angles P-C4'-P energy: -71.639 tors. eta vs tors. theta energy: -136.661 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1644.957885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.957885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.111105 (E_RNA) where: Base-Base interactions energy: -1114.804 where: short stacking energy: -450.183 Base-Backbone interact. energy: 1.467 local terms energy: -532.773351 where: bonds (distance) C4'-P energy: -105.312 bonds (distance) P-C4' energy: -103.909 flat angles C4'-P-C4' energy: -107.816 flat angles P-C4'-P energy: -84.041 tors. eta vs tors. theta energy: -131.696 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1557.916867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.916867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.999295 (E_RNA) where: Base-Base interactions energy: -1069.749 where: short stacking energy: -437.737 Base-Backbone interact. energy: -1.311 local terms energy: -491.938854 where: bonds (distance) C4'-P energy: -94.214 bonds (distance) P-C4' energy: -101.879 flat angles C4'-P-C4' energy: -95.195 flat angles P-C4'-P energy: -76.551 tors. eta vs tors. theta energy: -124.101 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1470.576149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.576149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.409756 (E_RNA) where: Base-Base interactions energy: -1018.824 where: short stacking energy: -408.466 Base-Backbone interact. energy: -2.881 local terms energy: -452.705000 where: bonds (distance) C4'-P energy: -92.447 bonds (distance) P-C4' energy: -93.682 flat angles C4'-P-C4' energy: -102.930 flat angles P-C4'-P energy: -57.486 tors. eta vs tors. theta energy: -106.160 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1447.194705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.194705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.980450 (E_RNA) where: Base-Base interactions energy: -1011.570 where: short stacking energy: -406.603 Base-Backbone interact. energy: -1.519 local terms energy: -436.891650 where: bonds (distance) C4'-P energy: -85.496 bonds (distance) P-C4' energy: -91.291 flat angles C4'-P-C4' energy: -90.532 flat angles P-C4'-P energy: -57.763 tors. eta vs tors. theta energy: -111.809 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1354.534112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.534112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.819547 (E_RNA) where: Base-Base interactions energy: -936.223 where: short stacking energy: -391.418 Base-Backbone interact. energy: 4.898 local terms energy: -427.495052 where: bonds (distance) C4'-P energy: -92.059 bonds (distance) P-C4' energy: -80.037 flat angles C4'-P-C4' energy: -89.853 flat angles P-C4'-P energy: -56.373 tors. eta vs tors. theta energy: -109.174 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1231.362197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.362197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.473362 (E_RNA) where: Base-Base interactions energy: -873.008 where: short stacking energy: -344.862 Base-Backbone interact. energy: 4.019 local terms energy: -370.483524 where: bonds (distance) C4'-P energy: -66.483 bonds (distance) P-C4' energy: -96.922 flat angles C4'-P-C4' energy: -82.908 flat angles P-C4'-P energy: -43.446 tors. eta vs tors. theta energy: -80.725 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1078.125490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.125490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.866478 (E_RNA) where: Base-Base interactions energy: -738.089 where: short stacking energy: -288.594 Base-Backbone interact. energy: -2.742 local terms energy: -370.035849 where: bonds (distance) C4'-P energy: -85.436 bonds (distance) P-C4' energy: -98.104 flat angles C4'-P-C4' energy: -83.323 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: 32.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1799.088605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.088605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.950852 (E_RNA) where: Base-Base interactions energy: -1250.951 where: short stacking energy: -520.912 Base-Backbone interact. energy: -1.423 local terms energy: -547.576541 where: bonds (distance) C4'-P energy: -105.007 bonds (distance) P-C4' energy: -103.932 flat angles C4'-P-C4' energy: -122.649 flat angles P-C4'-P energy: -70.089 tors. eta vs tors. theta energy: -145.900 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1751.608825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.608825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.189068 (E_RNA) where: Base-Base interactions energy: -1215.163 where: short stacking energy: -503.343 Base-Backbone interact. energy: 0.022 local terms energy: -539.048518 where: bonds (distance) C4'-P energy: -99.671 bonds (distance) P-C4' energy: -112.381 flat angles C4'-P-C4' energy: -112.663 flat angles P-C4'-P energy: -80.014 tors. eta vs tors. theta energy: -134.319 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1665.640460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.640460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.553064 (E_RNA) where: Base-Base interactions energy: -1188.883 where: short stacking energy: -471.890 Base-Backbone interact. energy: 2.536 local terms energy: -481.206883 where: bonds (distance) C4'-P energy: -91.335 bonds (distance) P-C4' energy: -97.709 flat angles C4'-P-C4' energy: -106.093 flat angles P-C4'-P energy: -64.455 tors. eta vs tors. theta energy: -121.615 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1622.966222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.966222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.954093 (E_RNA) where: Base-Base interactions energy: -1125.707 where: short stacking energy: -482.702 Base-Backbone interact. energy: -4.572 local terms energy: -494.675189 where: bonds (distance) C4'-P energy: -100.951 bonds (distance) P-C4' energy: -83.635 flat angles C4'-P-C4' energy: -107.232 flat angles P-C4'-P energy: -68.843 tors. eta vs tors. theta energy: -134.014 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1605.302396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.302396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.482964 (E_RNA) where: Base-Base interactions energy: -1128.346 where: short stacking energy: -467.635 Base-Backbone interact. energy: -3.949 local terms energy: -480.188194 where: bonds (distance) C4'-P energy: -95.878 bonds (distance) P-C4' energy: -83.693 flat angles C4'-P-C4' energy: -104.295 flat angles P-C4'-P energy: -57.403 tors. eta vs tors. theta energy: -138.919 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1479.639724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.639724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.246563 (E_RNA) where: Base-Base interactions energy: -1036.360 where: short stacking energy: -406.156 Base-Backbone interact. energy: -1.393 local terms energy: -445.494200 where: bonds (distance) C4'-P energy: -96.319 bonds (distance) P-C4' energy: -89.941 flat angles C4'-P-C4' energy: -98.227 flat angles P-C4'-P energy: -62.225 tors. eta vs tors. theta energy: -98.782 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1449.192539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.192539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.480227 (E_RNA) where: Base-Base interactions energy: -1005.066 where: short stacking energy: -400.065 Base-Backbone interact. energy: -1.611 local terms energy: -449.803713 where: bonds (distance) C4'-P energy: -87.386 bonds (distance) P-C4' energy: -91.845 flat angles C4'-P-C4' energy: -98.137 flat angles P-C4'-P energy: -57.902 tors. eta vs tors. theta energy: -114.533 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1325.843500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.843500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.038329 (E_RNA) where: Base-Base interactions energy: -920.201 where: short stacking energy: -381.094 Base-Backbone interact. energy: 5.949 local terms energy: -416.785927 where: bonds (distance) C4'-P energy: -82.640 bonds (distance) P-C4' energy: -89.492 flat angles C4'-P-C4' energy: -93.412 flat angles P-C4'-P energy: -54.957 tors. eta vs tors. theta energy: -96.284 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1299.320101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.320101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.825297 (E_RNA) where: Base-Base interactions energy: -899.624 where: short stacking energy: -379.355 Base-Backbone interact. energy: -1.383 local terms energy: -404.818188 where: bonds (distance) C4'-P energy: -94.543 bonds (distance) P-C4' energy: -77.894 flat angles C4'-P-C4' energy: -85.344 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -97.751 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1115.399517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.399517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.164541 (E_RNA) where: Base-Base interactions energy: -781.393 where: short stacking energy: -289.293 Base-Backbone interact. energy: 2.557 local terms energy: -356.328885 where: bonds (distance) C4'-P energy: -77.175 bonds (distance) P-C4' energy: -76.534 flat angles C4'-P-C4' energy: -80.365 flat angles P-C4'-P energy: -59.016 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: 19.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1797.302015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.302015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.238942 (E_RNA) where: Base-Base interactions energy: -1249.219 where: short stacking energy: -527.313 Base-Backbone interact. energy: -1.891 local terms energy: -547.129315 where: bonds (distance) C4'-P energy: -114.639 bonds (distance) P-C4' energy: -100.506 flat angles C4'-P-C4' energy: -119.314 flat angles P-C4'-P energy: -73.015 tors. eta vs tors. theta energy: -139.655 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1737.500014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.500014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.513284 (E_RNA) where: Base-Base interactions energy: -1203.257 where: short stacking energy: -507.144 Base-Backbone interact. energy: -2.856 local terms energy: -533.400860 where: bonds (distance) C4'-P energy: -99.939 bonds (distance) P-C4' energy: -97.002 flat angles C4'-P-C4' energy: -120.632 flat angles P-C4'-P energy: -84.390 tors. eta vs tors. theta energy: -131.438 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1640.317628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.317628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.591428 (E_RNA) where: Base-Base interactions energy: -1154.342 where: short stacking energy: -445.161 Base-Backbone interact. energy: 1.726 local terms energy: -490.975798 where: bonds (distance) C4'-P energy: -106.388 bonds (distance) P-C4' energy: -92.523 flat angles C4'-P-C4' energy: -112.303 flat angles P-C4'-P energy: -62.964 tors. eta vs tors. theta energy: -116.797 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1632.761265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.761265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.469238 (E_RNA) where: Base-Base interactions energy: -1111.734 where: short stacking energy: -482.573 Base-Backbone interact. energy: 2.729 local terms energy: -527.464693 where: bonds (distance) C4'-P energy: -95.900 bonds (distance) P-C4' energy: -102.172 flat angles C4'-P-C4' energy: -109.959 flat angles P-C4'-P energy: -74.707 tors. eta vs tors. theta energy: -144.728 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1577.923430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.923430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.567738 (E_RNA) where: Base-Base interactions energy: -1100.653 where: short stacking energy: -473.114 Base-Backbone interact. energy: -2.283 local terms energy: -478.631486 where: bonds (distance) C4'-P energy: -88.003 bonds (distance) P-C4' energy: -87.903 flat angles C4'-P-C4' energy: -101.328 flat angles P-C4'-P energy: -74.220 tors. eta vs tors. theta energy: -127.179 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1474.149795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.149795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.165075 (E_RNA) where: Base-Base interactions energy: -1054.019 where: short stacking energy: -406.595 Base-Backbone interact. energy: 4.060 local terms energy: -427.206293 where: bonds (distance) C4'-P energy: -80.985 bonds (distance) P-C4' energy: -98.946 flat angles C4'-P-C4' energy: -89.454 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -109.228 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1387.351709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.351709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.526638 (E_RNA) where: Base-Base interactions energy: -953.456 where: short stacking energy: -392.489 Base-Backbone interact. energy: 1.777 local terms energy: -442.847413 where: bonds (distance) C4'-P energy: -99.229 bonds (distance) P-C4' energy: -80.780 flat angles C4'-P-C4' energy: -84.606 flat angles P-C4'-P energy: -67.936 tors. eta vs tors. theta energy: -110.297 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1316.840786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.840786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.521926 (E_RNA) where: Base-Base interactions energy: -935.287 where: short stacking energy: -370.508 Base-Backbone interact. energy: 3.791 local terms energy: -392.026158 where: bonds (distance) C4'-P energy: -71.144 bonds (distance) P-C4' energy: -73.962 flat angles C4'-P-C4' energy: -93.448 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -100.965 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1225.125349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.125349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.093039 (E_RNA) where: Base-Base interactions energy: -866.618 where: short stacking energy: -344.918 Base-Backbone interact. energy: -0.643 local terms energy: -375.831772 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -89.404 flat angles C4'-P-C4' energy: -86.991 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -86.673 Dist. restrs. and SS energy: 17.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1100.021569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.021569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.934963 (E_RNA) where: Base-Base interactions energy: -772.124 where: short stacking energy: -292.284 Base-Backbone interact. energy: -0.586 local terms energy: -344.224785 where: bonds (distance) C4'-P energy: -71.362 bonds (distance) P-C4' energy: -95.671 flat angles C4'-P-C4' energy: -79.869 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -56.735 Dist. restrs. and SS energy: 16.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1795.914362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.914362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.886295 (E_RNA) where: Base-Base interactions energy: -1253.419 where: short stacking energy: -516.211 Base-Backbone interact. energy: -1.734 local terms energy: -541.732927 where: bonds (distance) C4'-P energy: -104.241 bonds (distance) P-C4' energy: -102.600 flat angles C4'-P-C4' energy: -114.829 flat angles P-C4'-P energy: -76.563 tors. eta vs tors. theta energy: -143.502 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1738.902567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.902567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.562707 (E_RNA) where: Base-Base interactions energy: -1195.335 where: short stacking energy: -499.590 Base-Backbone interact. energy: -0.335 local terms energy: -545.892029 where: bonds (distance) C4'-P energy: -106.623 bonds (distance) P-C4' energy: -104.449 flat angles C4'-P-C4' energy: -120.145 flat angles P-C4'-P energy: -79.682 tors. eta vs tors. theta energy: -134.993 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1681.669703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.669703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.294484 (E_RNA) where: Base-Base interactions energy: -1176.499 where: short stacking energy: -464.915 Base-Backbone interact. energy: -1.514 local terms energy: -505.281240 where: bonds (distance) C4'-P energy: -101.746 bonds (distance) P-C4' energy: -107.337 flat angles C4'-P-C4' energy: -99.185 flat angles P-C4'-P energy: -70.350 tors. eta vs tors. theta energy: -126.662 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1616.459617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.459617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.760009 (E_RNA) where: Base-Base interactions energy: -1130.163 where: short stacking energy: -466.149 Base-Backbone interact. energy: -0.931 local terms energy: -490.665834 where: bonds (distance) C4'-P energy: -89.953 bonds (distance) P-C4' energy: -100.839 flat angles C4'-P-C4' energy: -104.372 flat angles P-C4'-P energy: -59.448 tors. eta vs tors. theta energy: -136.055 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1562.270631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.270631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.701826 (E_RNA) where: Base-Base interactions energy: -1084.910 where: short stacking energy: -461.626 Base-Backbone interact. energy: -1.627 local terms energy: -478.164862 where: bonds (distance) C4'-P energy: -90.711 bonds (distance) P-C4' energy: -107.563 flat angles C4'-P-C4' energy: -101.239 flat angles P-C4'-P energy: -54.883 tors. eta vs tors. theta energy: -123.768 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1497.195538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.195538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.599395 (E_RNA) where: Base-Base interactions energy: -1059.487 where: short stacking energy: -433.732 Base-Backbone interact. energy: 1.379 local terms energy: -444.491662 where: bonds (distance) C4'-P energy: -66.230 bonds (distance) P-C4' energy: -82.606 flat angles C4'-P-C4' energy: -104.042 flat angles P-C4'-P energy: -72.317 tors. eta vs tors. theta energy: -119.297 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1386.219751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.219751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.159921 (E_RNA) where: Base-Base interactions energy: -946.652 where: short stacking energy: -389.403 Base-Backbone interact. energy: -1.320 local terms energy: -444.188377 where: bonds (distance) C4'-P energy: -92.655 bonds (distance) P-C4' energy: -95.574 flat angles C4'-P-C4' energy: -95.349 flat angles P-C4'-P energy: -54.639 tors. eta vs tors. theta energy: -105.972 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1349.050985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.050985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.712384 (E_RNA) where: Base-Base interactions energy: -931.402 where: short stacking energy: -360.124 Base-Backbone interact. energy: -1.449 local terms energy: -424.861484 where: bonds (distance) C4'-P energy: -73.061 bonds (distance) P-C4' energy: -91.097 flat angles C4'-P-C4' energy: -104.417 flat angles P-C4'-P energy: -56.754 tors. eta vs tors. theta energy: -99.533 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1239.216311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.216311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.349517 (E_RNA) where: Base-Base interactions energy: -880.584 where: short stacking energy: -334.550 Base-Backbone interact. energy: 1.500 local terms energy: -372.265114 where: bonds (distance) C4'-P energy: -77.130 bonds (distance) P-C4' energy: -89.475 flat angles C4'-P-C4' energy: -88.285 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -85.603 Dist. restrs. and SS energy: 12.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1124.528133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.528133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.530297 (E_RNA) where: Base-Base interactions energy: -796.331 where: short stacking energy: -296.422 Base-Backbone interact. energy: -1.150 local terms energy: -349.049502 where: bonds (distance) C4'-P energy: -71.976 bonds (distance) P-C4' energy: -82.430 flat angles C4'-P-C4' energy: -76.356 flat angles P-C4'-P energy: -57.237 tors. eta vs tors. theta energy: -61.051 Dist. restrs. and SS energy: 22.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1801.869074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.869074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.731977 (E_RNA) where: Base-Base interactions energy: -1262.184 where: short stacking energy: -519.298 Base-Backbone interact. energy: -2.655 local terms energy: -537.892474 where: bonds (distance) C4'-P energy: -105.666 bonds (distance) P-C4' energy: -85.582 flat angles C4'-P-C4' energy: -125.954 flat angles P-C4'-P energy: -61.035 tors. eta vs tors. theta energy: -159.656 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1773.791175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.791175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.774624 (E_RNA) where: Base-Base interactions energy: -1242.876 where: short stacking energy: -507.879 Base-Backbone interact. energy: -1.338 local terms energy: -531.561142 where: bonds (distance) C4'-P energy: -91.157 bonds (distance) P-C4' energy: -96.206 flat angles C4'-P-C4' energy: -116.316 flat angles P-C4'-P energy: -81.246 tors. eta vs tors. theta energy: -146.636 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1667.100899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.100899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.663211 (E_RNA) where: Base-Base interactions energy: -1147.896 where: short stacking energy: -464.925 Base-Backbone interact. energy: 0.765 local terms energy: -522.533077 where: bonds (distance) C4'-P energy: -96.242 bonds (distance) P-C4' energy: -101.282 flat angles C4'-P-C4' energy: -116.504 flat angles P-C4'-P energy: -79.431 tors. eta vs tors. theta energy: -129.075 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1630.904095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.904095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.372788 (E_RNA) where: Base-Base interactions energy: -1125.897 where: short stacking energy: -485.992 Base-Backbone interact. energy: -1.157 local terms energy: -510.318904 where: bonds (distance) C4'-P energy: -81.306 bonds (distance) P-C4' energy: -99.713 flat angles C4'-P-C4' energy: -112.542 flat angles P-C4'-P energy: -84.221 tors. eta vs tors. theta energy: -132.536 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1546.966873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.966873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.157110 (E_RNA) where: Base-Base interactions energy: -1047.984 where: short stacking energy: -417.170 Base-Backbone interact. energy: 1.729 local terms energy: -503.901711 where: bonds (distance) C4'-P energy: -87.200 bonds (distance) P-C4' energy: -104.051 flat angles C4'-P-C4' energy: -112.523 flat angles P-C4'-P energy: -80.811 tors. eta vs tors. theta energy: -119.316 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1507.503490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.503490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.157897 (E_RNA) where: Base-Base interactions energy: -1057.445 where: short stacking energy: -415.817 Base-Backbone interact. energy: -0.778 local terms energy: -452.934912 where: bonds (distance) C4'-P energy: -83.354 bonds (distance) P-C4' energy: -86.622 flat angles C4'-P-C4' energy: -106.521 flat angles P-C4'-P energy: -62.971 tors. eta vs tors. theta energy: -113.467 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1382.336818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.336818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.906763 (E_RNA) where: Base-Base interactions energy: -954.440 where: short stacking energy: -381.918 Base-Backbone interact. energy: 9.679 local terms energy: -442.146487 where: bonds (distance) C4'-P energy: -87.450 bonds (distance) P-C4' energy: -108.740 flat angles C4'-P-C4' energy: -90.686 flat angles P-C4'-P energy: -57.850 tors. eta vs tors. theta energy: -97.420 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1338.232670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.232670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.215689 (E_RNA) where: Base-Base interactions energy: -947.262 where: short stacking energy: -378.414 Base-Backbone interact. energy: 4.593 local terms energy: -402.546953 where: bonds (distance) C4'-P energy: -71.038 bonds (distance) P-C4' energy: -93.835 flat angles C4'-P-C4' energy: -105.622 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -88.409 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1194.742304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.742304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.162886 (E_RNA) where: Base-Base interactions energy: -840.286 where: short stacking energy: -347.699 Base-Backbone interact. energy: -1.554 local terms energy: -362.323416 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -74.807 flat angles C4'-P-C4' energy: -83.593 flat angles P-C4'-P energy: -61.597 tors. eta vs tors. theta energy: -76.774 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1122.157519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.157519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.164416 (E_RNA) where: Base-Base interactions energy: -799.994 where: short stacking energy: -315.729 Base-Backbone interact. energy: 4.375 local terms energy: -352.545371 where: bonds (distance) C4'-P energy: -73.203 bonds (distance) P-C4' energy: -63.653 flat angles C4'-P-C4' energy: -82.098 flat angles P-C4'-P energy: -67.055 tors. eta vs tors. theta energy: -66.536 Dist. restrs. and SS energy: 26.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1826.097864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.097864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.667467 (E_RNA) where: Base-Base interactions energy: -1264.379 where: short stacking energy: -539.033 Base-Backbone interact. energy: -3.968 local terms energy: -558.320051 where: bonds (distance) C4'-P energy: -99.356 bonds (distance) P-C4' energy: -117.712 flat angles C4'-P-C4' energy: -120.085 flat angles P-C4'-P energy: -66.161 tors. eta vs tors. theta energy: -155.006 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1736.218566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.218566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.176191 (E_RNA) where: Base-Base interactions energy: -1212.762 where: short stacking energy: -485.886 Base-Backbone interact. energy: 3.431 local terms energy: -529.845448 where: bonds (distance) C4'-P energy: -108.095 bonds (distance) P-C4' energy: -94.465 flat angles C4'-P-C4' energy: -110.899 flat angles P-C4'-P energy: -70.021 tors. eta vs tors. theta energy: -146.366 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1697.247761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.247761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.034113 (E_RNA) where: Base-Base interactions energy: -1176.127 where: short stacking energy: -486.390 Base-Backbone interact. energy: -0.063 local terms energy: -521.843955 where: bonds (distance) C4'-P energy: -95.733 bonds (distance) P-C4' energy: -107.394 flat angles C4'-P-C4' energy: -113.811 flat angles P-C4'-P energy: -65.348 tors. eta vs tors. theta energy: -139.558 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1627.419747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.419747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.227914 (E_RNA) where: Base-Base interactions energy: -1099.626 where: short stacking energy: -473.007 Base-Backbone interact. energy: -4.471 local terms energy: -531.131171 where: bonds (distance) C4'-P energy: -94.952 bonds (distance) P-C4' energy: -94.433 flat angles C4'-P-C4' energy: -119.082 flat angles P-C4'-P energy: -82.830 tors. eta vs tors. theta energy: -139.834 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1523.398632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.398632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.038849 (E_RNA) where: Base-Base interactions energy: -1078.156 where: short stacking energy: -428.820 Base-Backbone interact. energy: -0.511 local terms energy: -448.371745 where: bonds (distance) C4'-P energy: -90.149 bonds (distance) P-C4' energy: -82.446 flat angles C4'-P-C4' energy: -107.862 flat angles P-C4'-P energy: -59.022 tors. eta vs tors. theta energy: -108.892 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1526.373895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.373895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.514239 (E_RNA) where: Base-Base interactions energy: -1070.922 where: short stacking energy: -412.343 Base-Backbone interact. energy: -6.266 local terms energy: -453.326599 where: bonds (distance) C4'-P energy: -78.237 bonds (distance) P-C4' energy: -90.160 flat angles C4'-P-C4' energy: -99.154 flat angles P-C4'-P energy: -62.921 tors. eta vs tors. theta energy: -122.855 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1418.663796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.663796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.852648 (E_RNA) where: Base-Base interactions energy: -971.515 where: short stacking energy: -396.740 Base-Backbone interact. energy: 1.067 local terms energy: -453.405022 where: bonds (distance) C4'-P energy: -88.702 bonds (distance) P-C4' energy: -86.388 flat angles C4'-P-C4' energy: -98.387 flat angles P-C4'-P energy: -64.763 tors. eta vs tors. theta energy: -115.165 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1319.950142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.950142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.740018 (E_RNA) where: Base-Base interactions energy: -927.746 where: short stacking energy: -384.210 Base-Backbone interact. energy: 3.173 local terms energy: -414.167243 where: bonds (distance) C4'-P energy: -83.125 bonds (distance) P-C4' energy: -70.402 flat angles C4'-P-C4' energy: -95.332 flat angles P-C4'-P energy: -65.029 tors. eta vs tors. theta energy: -100.278 Dist. restrs. and SS energy: 18.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1234.121262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.121262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.149034 (E_RNA) where: Base-Base interactions energy: -866.942 where: short stacking energy: -340.834 Base-Backbone interact. energy: -1.824 local terms energy: -374.383262 where: bonds (distance) C4'-P energy: -87.513 bonds (distance) P-C4' energy: -85.248 flat angles C4'-P-C4' energy: -69.040 flat angles P-C4'-P energy: -51.905 tors. eta vs tors. theta energy: -80.678 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1146.360344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.360344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.003264 (E_RNA) where: Base-Base interactions energy: -817.826 where: short stacking energy: -315.903 Base-Backbone interact. energy: -1.506 local terms energy: -357.671789 where: bonds (distance) C4'-P energy: -73.086 bonds (distance) P-C4' energy: -77.107 flat angles C4'-P-C4' energy: -83.007 flat angles P-C4'-P energy: -55.437 tors. eta vs tors. theta energy: -69.035 Dist. restrs. and SS energy: 30.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1785.602041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.602041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.345674 (E_RNA) where: Base-Base interactions energy: -1239.535 where: short stacking energy: -511.010 Base-Backbone interact. energy: -2.217 local terms energy: -544.593685 where: bonds (distance) C4'-P energy: -106.516 bonds (distance) P-C4' energy: -99.406 flat angles C4'-P-C4' energy: -110.430 flat angles P-C4'-P energy: -74.643 tors. eta vs tors. theta energy: -153.599 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1755.702809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.702809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.980569 (E_RNA) where: Base-Base interactions energy: -1218.946 where: short stacking energy: -472.880 Base-Backbone interact. energy: -0.141 local terms energy: -537.893307 where: bonds (distance) C4'-P energy: -116.470 bonds (distance) P-C4' energy: -103.990 flat angles C4'-P-C4' energy: -110.092 flat angles P-C4'-P energy: -69.550 tors. eta vs tors. theta energy: -137.790 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1705.383941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.383941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.930000 (E_RNA) where: Base-Base interactions energy: -1191.679 where: short stacking energy: -477.442 Base-Backbone interact. energy: -2.841 local terms energy: -512.409718 where: bonds (distance) C4'-P energy: -86.949 bonds (distance) P-C4' energy: -95.711 flat angles C4'-P-C4' energy: -120.592 flat angles P-C4'-P energy: -68.953 tors. eta vs tors. theta energy: -140.204 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1612.585083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.585083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.783345 (E_RNA) where: Base-Base interactions energy: -1126.146 where: short stacking energy: -471.033 Base-Backbone interact. energy: -2.304 local terms energy: -489.332992 where: bonds (distance) C4'-P energy: -93.304 bonds (distance) P-C4' energy: -94.877 flat angles C4'-P-C4' energy: -105.922 flat angles P-C4'-P energy: -67.920 tors. eta vs tors. theta energy: -127.311 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1517.370602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.370602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.892660 (E_RNA) where: Base-Base interactions energy: -1047.616 where: short stacking energy: -404.775 Base-Backbone interact. energy: -1.164 local terms energy: -472.112435 where: bonds (distance) C4'-P energy: -96.505 bonds (distance) P-C4' energy: -103.243 flat angles C4'-P-C4' energy: -99.034 flat angles P-C4'-P energy: -74.031 tors. eta vs tors. theta energy: -99.300 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1480.248792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.248792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.538670 (E_RNA) where: Base-Base interactions energy: -1019.069 where: short stacking energy: -409.789 Base-Backbone interact. energy: -4.077 local terms energy: -460.392635 where: bonds (distance) C4'-P energy: -98.515 bonds (distance) P-C4' energy: -84.872 flat angles C4'-P-C4' energy: -102.744 flat angles P-C4'-P energy: -64.569 tors. eta vs tors. theta energy: -109.692 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1421.395723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.395723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.018231 (E_RNA) where: Base-Base interactions energy: -996.926 where: short stacking energy: -404.430 Base-Backbone interact. energy: -0.554 local terms energy: -435.538023 where: bonds (distance) C4'-P energy: -93.385 bonds (distance) P-C4' energy: -78.458 flat angles C4'-P-C4' energy: -96.375 flat angles P-C4'-P energy: -58.255 tors. eta vs tors. theta energy: -109.065 Dist. restrs. and SS energy: 11.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1292.477329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.477329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.696235 (E_RNA) where: Base-Base interactions energy: -893.819 where: short stacking energy: -358.276 Base-Backbone interact. energy: -1.722 local terms energy: -409.154995 where: bonds (distance) C4'-P energy: -92.221 bonds (distance) P-C4' energy: -79.079 flat angles C4'-P-C4' energy: -93.562 flat angles P-C4'-P energy: -65.416 tors. eta vs tors. theta energy: -78.877 Dist. restrs. and SS energy: 12.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1243.278833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.278833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.185665 (E_RNA) where: Base-Base interactions energy: -855.483 where: short stacking energy: -345.595 Base-Backbone interact. energy: -2.474 local terms energy: -391.228521 where: bonds (distance) C4'-P energy: -70.631 bonds (distance) P-C4' energy: -94.408 flat angles C4'-P-C4' energy: -86.584 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -91.359 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1153.420358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.420358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.917349 (E_RNA) where: Base-Base interactions energy: -788.643 where: short stacking energy: -321.383 Base-Backbone interact. energy: 5.119 local terms energy: -389.393056 where: bonds (distance) C4'-P energy: -89.732 bonds (distance) P-C4' energy: -78.974 flat angles C4'-P-C4' energy: -99.015 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -79.007 Dist. restrs. and SS energy: 19.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1786.600276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.600276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.553934 (E_RNA) where: Base-Base interactions energy: -1256.518 where: short stacking energy: -528.528 Base-Backbone interact. energy: -2.659 local terms energy: -528.376798 where: bonds (distance) C4'-P energy: -92.209 bonds (distance) P-C4' energy: -90.214 flat angles C4'-P-C4' energy: -119.294 flat angles P-C4'-P energy: -69.638 tors. eta vs tors. theta energy: -157.023 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1761.480410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.480410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.319669 (E_RNA) where: Base-Base interactions energy: -1218.809 where: short stacking energy: -503.253 Base-Backbone interact. energy: 2.632 local terms energy: -547.142398 where: bonds (distance) C4'-P energy: -95.205 bonds (distance) P-C4' energy: -111.748 flat angles C4'-P-C4' energy: -123.346 flat angles P-C4'-P energy: -77.175 tors. eta vs tors. theta energy: -139.668 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1633.403144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.403144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.929317 (E_RNA) where: Base-Base interactions energy: -1126.758 where: short stacking energy: -464.016 Base-Backbone interact. energy: -1.196 local terms energy: -508.975264 where: bonds (distance) C4'-P energy: -93.841 bonds (distance) P-C4' energy: -102.563 flat angles C4'-P-C4' energy: -110.117 flat angles P-C4'-P energy: -70.965 tors. eta vs tors. theta energy: -131.490 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1675.581136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.581136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.553309 (E_RNA) where: Base-Base interactions energy: -1173.170 where: short stacking energy: -451.700 Base-Backbone interact. energy: -2.055 local terms energy: -502.328523 where: bonds (distance) C4'-P energy: -101.071 bonds (distance) P-C4' energy: -80.695 flat angles C4'-P-C4' energy: -118.297 flat angles P-C4'-P energy: -73.228 tors. eta vs tors. theta energy: -129.038 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1492.008023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.008023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.972468 (E_RNA) where: Base-Base interactions energy: -1039.018 where: short stacking energy: -419.900 Base-Backbone interact. energy: 4.779 local terms energy: -462.733636 where: bonds (distance) C4'-P energy: -86.674 bonds (distance) P-C4' energy: -87.474 flat angles C4'-P-C4' energy: -103.758 flat angles P-C4'-P energy: -76.470 tors. eta vs tors. theta energy: -108.358 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1479.906548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.906548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.610611 (E_RNA) where: Base-Base interactions energy: -1055.118 where: short stacking energy: -418.843 Base-Backbone interact. energy: -0.978 local terms energy: -426.514523 where: bonds (distance) C4'-P energy: -87.229 bonds (distance) P-C4' energy: -80.162 flat angles C4'-P-C4' energy: -86.260 flat angles P-C4'-P energy: -54.301 tors. eta vs tors. theta energy: -118.563 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1433.945128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.945128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.248487 (E_RNA) where: Base-Base interactions energy: -999.519 where: short stacking energy: -409.315 Base-Backbone interact. energy: 4.463 local terms energy: -445.192710 where: bonds (distance) C4'-P energy: -84.617 bonds (distance) P-C4' energy: -95.720 flat angles C4'-P-C4' energy: -92.351 flat angles P-C4'-P energy: -55.136 tors. eta vs tors. theta energy: -117.368 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1279.343953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.343953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.522926 (E_RNA) where: Base-Base interactions energy: -895.475 where: short stacking energy: -360.456 Base-Backbone interact. energy: -1.271 local terms energy: -389.777259 where: bonds (distance) C4'-P energy: -77.298 bonds (distance) P-C4' energy: -83.573 flat angles C4'-P-C4' energy: -85.849 flat angles P-C4'-P energy: -56.910 tors. eta vs tors. theta energy: -86.147 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1276.450751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.450751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.856077 (E_RNA) where: Base-Base interactions energy: -904.872 where: short stacking energy: -362.720 Base-Backbone interact. energy: 3.232 local terms energy: -384.216009 where: bonds (distance) C4'-P energy: -91.166 bonds (distance) P-C4' energy: -74.151 flat angles C4'-P-C4' energy: -89.111 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -90.140 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1093.939854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.939854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.180615 (E_RNA) where: Base-Base interactions energy: -747.031 where: short stacking energy: -307.398 Base-Backbone interact. energy: 4.899 local terms energy: -379.049169 where: bonds (distance) C4'-P energy: -98.505 bonds (distance) P-C4' energy: -79.598 flat angles C4'-P-C4' energy: -89.685 flat angles P-C4'-P energy: -47.132 tors. eta vs tors. theta energy: -64.129 Dist. restrs. and SS energy: 27.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1771.592354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.592354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.177239 (E_RNA) where: Base-Base interactions energy: -1212.677 where: short stacking energy: -511.407 Base-Backbone interact. energy: 1.634 local terms energy: -562.134678 where: bonds (distance) C4'-P energy: -107.936 bonds (distance) P-C4' energy: -99.564 flat angles C4'-P-C4' energy: -120.127 flat angles P-C4'-P energy: -82.529 tors. eta vs tors. theta energy: -151.979 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1773.471364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.471364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.437206 (E_RNA) where: Base-Base interactions energy: -1235.087 where: short stacking energy: -519.228 Base-Backbone interact. energy: -1.109 local terms energy: -540.241023 where: bonds (distance) C4'-P energy: -106.593 bonds (distance) P-C4' energy: -102.398 flat angles C4'-P-C4' energy: -116.691 flat angles P-C4'-P energy: -76.366 tors. eta vs tors. theta energy: -138.192 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1665.875609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.875609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.766976 (E_RNA) where: Base-Base interactions energy: -1139.765 where: short stacking energy: -472.900 Base-Backbone interact. energy: -2.046 local terms energy: -532.956732 where: bonds (distance) C4'-P energy: -89.774 bonds (distance) P-C4' energy: -100.078 flat angles C4'-P-C4' energy: -116.705 flat angles P-C4'-P energy: -85.820 tors. eta vs tors. theta energy: -140.580 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1620.669323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.669323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.218591 (E_RNA) where: Base-Base interactions energy: -1139.329 where: short stacking energy: -488.241 Base-Backbone interact. energy: -2.421 local terms energy: -481.469017 where: bonds (distance) C4'-P energy: -90.256 bonds (distance) P-C4' energy: -89.155 flat angles C4'-P-C4' energy: -105.207 flat angles P-C4'-P energy: -62.294 tors. eta vs tors. theta energy: -134.557 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1529.949198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.949198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.393238 (E_RNA) where: Base-Base interactions energy: -1076.561 where: short stacking energy: -425.053 Base-Backbone interact. energy: -3.449 local terms energy: -453.383287 where: bonds (distance) C4'-P energy: -76.861 bonds (distance) P-C4' energy: -98.355 flat angles C4'-P-C4' energy: -106.906 flat angles P-C4'-P energy: -61.064 tors. eta vs tors. theta energy: -110.197 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1495.395302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.395302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.976661 (E_RNA) where: Base-Base interactions energy: -1063.352 where: short stacking energy: -422.919 Base-Backbone interact. energy: -4.044 local terms energy: -432.580202 where: bonds (distance) C4'-P energy: -82.908 bonds (distance) P-C4' energy: -68.951 flat angles C4'-P-C4' energy: -93.468 flat angles P-C4'-P energy: -73.016 tors. eta vs tors. theta energy: -114.238 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1464.301254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.301254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.661091 (E_RNA) where: Base-Base interactions energy: -1024.568 where: short stacking energy: -420.049 Base-Backbone interact. energy: 3.860 local terms energy: -444.953437 where: bonds (distance) C4'-P energy: -90.348 bonds (distance) P-C4' energy: -75.955 flat angles C4'-P-C4' energy: -97.396 flat angles P-C4'-P energy: -69.799 tors. eta vs tors. theta energy: -111.456 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1307.686837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.686837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.084332 (E_RNA) where: Base-Base interactions energy: -890.255 where: short stacking energy: -352.277 Base-Backbone interact. energy: -3.333 local terms energy: -417.496544 where: bonds (distance) C4'-P energy: -89.589 bonds (distance) P-C4' energy: -89.007 flat angles C4'-P-C4' energy: -89.058 flat angles P-C4'-P energy: -57.978 tors. eta vs tors. theta energy: -91.865 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1249.857978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.857978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.317075 (E_RNA) where: Base-Base interactions energy: -855.577 where: short stacking energy: -327.726 Base-Backbone interact. energy: -0.223 local terms energy: -403.517672 where: bonds (distance) C4'-P energy: -73.289 bonds (distance) P-C4' energy: -90.353 flat angles C4'-P-C4' energy: -87.764 flat angles P-C4'-P energy: -67.147 tors. eta vs tors. theta energy: -84.964 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1111.805239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.805239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.971397 (E_RNA) where: Base-Base interactions energy: -751.435 where: short stacking energy: -306.406 Base-Backbone interact. energy: 0.880 local terms energy: -390.415694 where: bonds (distance) C4'-P energy: -75.838 bonds (distance) P-C4' energy: -95.277 flat angles C4'-P-C4' energy: -95.174 flat angles P-C4'-P energy: -54.236 tors. eta vs tors. theta energy: -69.890 Dist. restrs. and SS energy: 29.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1768.972990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.972990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.286495 (E_RNA) where: Base-Base interactions energy: -1206.892 where: short stacking energy: -514.748 Base-Backbone interact. energy: -3.543 local terms energy: -559.851381 where: bonds (distance) C4'-P energy: -106.735 bonds (distance) P-C4' energy: -112.824 flat angles C4'-P-C4' energy: -121.897 flat angles P-C4'-P energy: -67.992 tors. eta vs tors. theta energy: -150.404 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1763.590166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.590166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.809948 (E_RNA) where: Base-Base interactions energy: -1221.596 where: short stacking energy: -499.943 Base-Backbone interact. energy: -1.290 local terms energy: -542.924625 where: bonds (distance) C4'-P energy: -100.323 bonds (distance) P-C4' energy: -97.188 flat angles C4'-P-C4' energy: -127.104 flat angles P-C4'-P energy: -82.603 tors. eta vs tors. theta energy: -135.707 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1657.888422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.888422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.177035 (E_RNA) where: Base-Base interactions energy: -1144.870 where: short stacking energy: -477.118 Base-Backbone interact. energy: 2.527 local terms energy: -518.833844 where: bonds (distance) C4'-P energy: -103.962 bonds (distance) P-C4' energy: -104.209 flat angles C4'-P-C4' energy: -106.431 flat angles P-C4'-P energy: -62.940 tors. eta vs tors. theta energy: -141.292 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1608.377937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.377937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.427719 (E_RNA) where: Base-Base interactions energy: -1121.245 where: short stacking energy: -451.928 Base-Backbone interact. energy: -2.243 local terms energy: -487.940412 where: bonds (distance) C4'-P energy: -99.268 bonds (distance) P-C4' energy: -90.157 flat angles C4'-P-C4' energy: -110.772 flat angles P-C4'-P energy: -71.956 tors. eta vs tors. theta energy: -115.787 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1503.704061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.704061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.528897 (E_RNA) where: Base-Base interactions energy: -1053.031 where: short stacking energy: -402.889 Base-Backbone interact. energy: 0.275 local terms energy: -459.773453 where: bonds (distance) C4'-P energy: -85.366 bonds (distance) P-C4' energy: -95.064 flat angles C4'-P-C4' energy: -105.019 flat angles P-C4'-P energy: -72.030 tors. eta vs tors. theta energy: -102.294 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1489.378398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.378398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.596387 (E_RNA) where: Base-Base interactions energy: -1033.558 where: short stacking energy: -414.694 Base-Backbone interact. energy: -1.260 local terms energy: -457.779294 where: bonds (distance) C4'-P energy: -80.148 bonds (distance) P-C4' energy: -103.481 flat angles C4'-P-C4' energy: -106.390 flat angles P-C4'-P energy: -62.740 tors. eta vs tors. theta energy: -105.020 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1475.153535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.153535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.804559 (E_RNA) where: Base-Base interactions energy: -1015.573 where: short stacking energy: -419.719 Base-Backbone interact. energy: 6.873 local terms energy: -470.104303 where: bonds (distance) C4'-P energy: -89.533 bonds (distance) P-C4' energy: -89.809 flat angles C4'-P-C4' energy: -102.026 flat angles P-C4'-P energy: -63.841 tors. eta vs tors. theta energy: -124.895 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1305.882430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.882430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.763404 (E_RNA) where: Base-Base interactions energy: -926.693 where: short stacking energy: -358.554 Base-Backbone interact. energy: -1.528 local terms energy: -384.542711 where: bonds (distance) C4'-P energy: -79.396 bonds (distance) P-C4' energy: -85.075 flat angles C4'-P-C4' energy: -79.341 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -92.891 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1272.542897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.542897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.394474 (E_RNA) where: Base-Base interactions energy: -906.229 where: short stacking energy: -336.224 Base-Backbone interact. energy: 7.855 local terms energy: -383.020365 where: bonds (distance) C4'-P energy: -69.970 bonds (distance) P-C4' energy: -94.976 flat angles C4'-P-C4' energy: -83.975 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -91.405 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1176.598912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.598912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.281671 (E_RNA) where: Base-Base interactions energy: -816.705 where: short stacking energy: -334.108 Base-Backbone interact. energy: 2.402 local terms energy: -381.978422 where: bonds (distance) C4'-P energy: -77.794 bonds (distance) P-C4' energy: -83.867 flat angles C4'-P-C4' energy: -97.987 flat angles P-C4'-P energy: -53.058 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: 19.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1778.630279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.630279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.668397 (E_RNA) where: Base-Base interactions energy: -1215.592 where: short stacking energy: -508.270 Base-Backbone interact. energy: -1.759 local terms energy: -562.317418 where: bonds (distance) C4'-P energy: -108.192 bonds (distance) P-C4' energy: -99.753 flat angles C4'-P-C4' energy: -123.258 flat angles P-C4'-P energy: -84.518 tors. eta vs tors. theta energy: -146.596 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1704.545219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.545219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.635196 (E_RNA) where: Base-Base interactions energy: -1145.838 where: short stacking energy: -493.644 Base-Backbone interact. energy: -1.964 local terms energy: -559.833105 where: bonds (distance) C4'-P energy: -102.869 bonds (distance) P-C4' energy: -109.139 flat angles C4'-P-C4' energy: -121.407 flat angles P-C4'-P energy: -76.563 tors. eta vs tors. theta energy: -149.855 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1736.422070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.422070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.488872 (E_RNA) where: Base-Base interactions energy: -1235.026 where: short stacking energy: -491.963 Base-Backbone interact. energy: -3.032 local terms energy: -500.431321 where: bonds (distance) C4'-P energy: -84.318 bonds (distance) P-C4' energy: -96.058 flat angles C4'-P-C4' energy: -118.576 flat angles P-C4'-P energy: -73.782 tors. eta vs tors. theta energy: -127.697 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1654.941937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.941937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.968287 (E_RNA) where: Base-Base interactions energy: -1138.262 where: short stacking energy: -441.906 Base-Backbone interact. energy: -3.600 local terms energy: -517.106815 where: bonds (distance) C4'-P energy: -104.088 bonds (distance) P-C4' energy: -104.737 flat angles C4'-P-C4' energy: -112.748 flat angles P-C4'-P energy: -73.735 tors. eta vs tors. theta energy: -121.798 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1502.090022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.090022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.598483 (E_RNA) where: Base-Base interactions energy: -1041.460 where: short stacking energy: -424.789 Base-Backbone interact. energy: 3.096 local terms energy: -471.234640 where: bonds (distance) C4'-P energy: -88.550 bonds (distance) P-C4' energy: -92.689 flat angles C4'-P-C4' energy: -107.774 flat angles P-C4'-P energy: -71.664 tors. eta vs tors. theta energy: -110.557 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1503.287818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.287818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.949858 (E_RNA) where: Base-Base interactions energy: -1048.369 where: short stacking energy: -433.513 Base-Backbone interact. energy: -1.242 local terms energy: -458.338793 where: bonds (distance) C4'-P energy: -97.160 bonds (distance) P-C4' energy: -84.824 flat angles C4'-P-C4' energy: -97.135 flat angles P-C4'-P energy: -61.056 tors. eta vs tors. theta energy: -118.164 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1472.779978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.779978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.583782 (E_RNA) where: Base-Base interactions energy: -1017.318 where: short stacking energy: -404.953 Base-Backbone interact. energy: -0.643 local terms energy: -457.623427 where: bonds (distance) C4'-P energy: -81.243 bonds (distance) P-C4' energy: -96.115 flat angles C4'-P-C4' energy: -91.431 flat angles P-C4'-P energy: -69.921 tors. eta vs tors. theta energy: -118.914 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1340.238658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.238658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.220328 (E_RNA) where: Base-Base interactions energy: -907.974 where: short stacking energy: -373.494 Base-Backbone interact. energy: -1.466 local terms energy: -433.781216 where: bonds (distance) C4'-P energy: -97.296 bonds (distance) P-C4' energy: -88.596 flat angles C4'-P-C4' energy: -95.776 flat angles P-C4'-P energy: -59.199 tors. eta vs tors. theta energy: -92.915 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1264.368196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.368196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.434961 (E_RNA) where: Base-Base interactions energy: -886.374 where: short stacking energy: -343.867 Base-Backbone interact. energy: -2.059 local terms energy: -382.001887 where: bonds (distance) C4'-P energy: -78.322 bonds (distance) P-C4' energy: -92.179 flat angles C4'-P-C4' energy: -86.346 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -83.629 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1160.044424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.044424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.282455 (E_RNA) where: Base-Base interactions energy: -793.683 where: short stacking energy: -307.064 Base-Backbone interact. energy: 1.445 local terms energy: -386.044987 where: bonds (distance) C4'-P energy: -100.326 bonds (distance) P-C4' energy: -78.730 flat angles C4'-P-C4' energy: -91.214 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -79.205 Dist. restrs. and SS energy: 18.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1788.928902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.928902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.087556 (E_RNA) where: Base-Base interactions energy: -1222.338 where: short stacking energy: -519.143 Base-Backbone interact. energy: 0.504 local terms energy: -568.253592 where: bonds (distance) C4'-P energy: -104.633 bonds (distance) P-C4' energy: -115.946 flat angles C4'-P-C4' energy: -115.942 flat angles P-C4'-P energy: -76.440 tors. eta vs tors. theta energy: -155.292 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1684.998922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.998922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.061259 (E_RNA) where: Base-Base interactions energy: -1147.715 where: short stacking energy: -491.805 Base-Backbone interact. energy: -3.185 local terms energy: -538.160860 where: bonds (distance) C4'-P energy: -93.041 bonds (distance) P-C4' energy: -103.416 flat angles C4'-P-C4' energy: -129.987 flat angles P-C4'-P energy: -76.401 tors. eta vs tors. theta energy: -135.316 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1698.028188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.028188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.349915 (E_RNA) where: Base-Base interactions energy: -1179.917 where: short stacking energy: -478.071 Base-Backbone interact. energy: 1.857 local terms energy: -523.289192 where: bonds (distance) C4'-P energy: -95.546 bonds (distance) P-C4' energy: -97.501 flat angles C4'-P-C4' energy: -117.485 flat angles P-C4'-P energy: -82.746 tors. eta vs tors. theta energy: -130.010 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1626.876267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.876267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.423641 (E_RNA) where: Base-Base interactions energy: -1103.241 where: short stacking energy: -457.997 Base-Backbone interact. energy: 0.528 local terms energy: -527.711066 where: bonds (distance) C4'-P energy: -110.348 bonds (distance) P-C4' energy: -106.819 flat angles C4'-P-C4' energy: -106.797 flat angles P-C4'-P energy: -73.886 tors. eta vs tors. theta energy: -129.861 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1595.902856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.902856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.023601 (E_RNA) where: Base-Base interactions energy: -1128.026 where: short stacking energy: -483.617 Base-Backbone interact. energy: 1.208 local terms energy: -473.205621 where: bonds (distance) C4'-P energy: -79.906 bonds (distance) P-C4' energy: -86.517 flat angles C4'-P-C4' energy: -99.822 flat angles P-C4'-P energy: -73.757 tors. eta vs tors. theta energy: -133.203 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1483.893407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.893407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.330799 (E_RNA) where: Base-Base interactions energy: -1027.226 where: short stacking energy: -433.819 Base-Backbone interact. energy: -1.486 local terms energy: -462.618612 where: bonds (distance) C4'-P energy: -85.162 bonds (distance) P-C4' energy: -87.196 flat angles C4'-P-C4' energy: -101.327 flat angles P-C4'-P energy: -70.094 tors. eta vs tors. theta energy: -118.840 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1408.312521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.312521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.250293 (E_RNA) where: Base-Base interactions energy: -994.963 where: short stacking energy: -388.433 Base-Backbone interact. energy: -3.078 local terms energy: -415.209703 where: bonds (distance) C4'-P energy: -84.675 bonds (distance) P-C4' energy: -79.890 flat angles C4'-P-C4' energy: -96.405 flat angles P-C4'-P energy: -59.627 tors. eta vs tors. theta energy: -94.612 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1299.380152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.380152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.925082 (E_RNA) where: Base-Base interactions energy: -881.290 where: short stacking energy: -352.339 Base-Backbone interact. energy: 0.387 local terms energy: -429.022304 where: bonds (distance) C4'-P energy: -87.168 bonds (distance) P-C4' energy: -95.006 flat angles C4'-P-C4' energy: -103.322 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -93.176 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1286.368093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.368093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.318327 (E_RNA) where: Base-Base interactions energy: -880.170 where: short stacking energy: -343.696 Base-Backbone interact. energy: -1.003 local terms energy: -421.145369 where: bonds (distance) C4'-P energy: -82.649 bonds (distance) P-C4' energy: -88.420 flat angles C4'-P-C4' energy: -92.918 flat angles P-C4'-P energy: -63.394 tors. eta vs tors. theta energy: -93.765 Dist. restrs. and SS energy: 15.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1228.759605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.759605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.448136 (E_RNA) where: Base-Base interactions energy: -865.989 where: short stacking energy: -338.664 Base-Backbone interact. energy: -1.371 local terms energy: -375.088071 where: bonds (distance) C4'-P energy: -83.814 bonds (distance) P-C4' energy: -87.002 flat angles C4'-P-C4' energy: -70.729 flat angles P-C4'-P energy: -54.678 tors. eta vs tors. theta energy: -78.866 Dist. restrs. and SS energy: 13.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1818.719857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.719857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.576696 (E_RNA) where: Base-Base interactions energy: -1274.659 where: short stacking energy: -557.139 Base-Backbone interact. energy: 0.621 local terms energy: -545.538241 where: bonds (distance) C4'-P energy: -100.522 bonds (distance) P-C4' energy: -92.477 flat angles C4'-P-C4' energy: -116.368 flat angles P-C4'-P energy: -69.118 tors. eta vs tors. theta energy: -167.053 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1725.311055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.311055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.156625 (E_RNA) where: Base-Base interactions energy: -1186.329 where: short stacking energy: -496.523 Base-Backbone interact. energy: -2.460 local terms energy: -538.367155 where: bonds (distance) C4'-P energy: -99.591 bonds (distance) P-C4' energy: -107.956 flat angles C4'-P-C4' energy: -109.633 flat angles P-C4'-P energy: -85.064 tors. eta vs tors. theta energy: -136.124 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1669.674351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.674351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.104318 (E_RNA) where: Base-Base interactions energy: -1163.512 where: short stacking energy: -497.488 Base-Backbone interact. energy: -0.816 local terms energy: -510.776581 where: bonds (distance) C4'-P energy: -93.078 bonds (distance) P-C4' energy: -100.874 flat angles C4'-P-C4' energy: -116.662 flat angles P-C4'-P energy: -69.245 tors. eta vs tors. theta energy: -130.917 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1619.375542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.375542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.722016 (E_RNA) where: Base-Base interactions energy: -1131.677 where: short stacking energy: -457.944 Base-Backbone interact. energy: -3.196 local terms energy: -487.849072 where: bonds (distance) C4'-P energy: -96.223 bonds (distance) P-C4' energy: -85.319 flat angles C4'-P-C4' energy: -118.193 flat angles P-C4'-P energy: -62.332 tors. eta vs tors. theta energy: -125.781 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1587.223113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.223113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.820714 (E_RNA) where: Base-Base interactions energy: -1092.439 where: short stacking energy: -438.474 Base-Backbone interact. energy: -0.516 local terms energy: -495.865704 where: bonds (distance) C4'-P energy: -100.439 bonds (distance) P-C4' energy: -94.028 flat angles C4'-P-C4' energy: -113.094 flat angles P-C4'-P energy: -59.185 tors. eta vs tors. theta energy: -129.119 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1488.958951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.958951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.188842 (E_RNA) where: Base-Base interactions energy: -1066.797 where: short stacking energy: -433.513 Base-Backbone interact. energy: -2.182 local terms energy: -424.210320 where: bonds (distance) C4'-P energy: -70.523 bonds (distance) P-C4' energy: -67.810 flat angles C4'-P-C4' energy: -115.117 flat angles P-C4'-P energy: -60.818 tors. eta vs tors. theta energy: -109.942 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1409.156884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.156884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.673302 (E_RNA) where: Base-Base interactions energy: -985.706 where: short stacking energy: -405.395 Base-Backbone interact. energy: 0.717 local terms energy: -425.683933 where: bonds (distance) C4'-P energy: -86.771 bonds (distance) P-C4' energy: -85.200 flat angles C4'-P-C4' energy: -90.656 flat angles P-C4'-P energy: -54.078 tors. eta vs tors. theta energy: -108.979 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1335.372969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.372969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.910731 (E_RNA) where: Base-Base interactions energy: -940.586 where: short stacking energy: -355.431 Base-Backbone interact. energy: -0.087 local terms energy: -397.238080 where: bonds (distance) C4'-P energy: -90.785 bonds (distance) P-C4' energy: -84.242 flat angles C4'-P-C4' energy: -88.987 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -85.410 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1265.254385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.254385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.492219 (E_RNA) where: Base-Base interactions energy: -866.286 where: short stacking energy: -337.688 Base-Backbone interact. energy: 0.416 local terms energy: -412.622863 where: bonds (distance) C4'-P energy: -73.163 bonds (distance) P-C4' energy: -97.188 flat angles C4'-P-C4' energy: -95.858 flat angles P-C4'-P energy: -57.495 tors. eta vs tors. theta energy: -88.919 Dist. restrs. and SS energy: 13.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1199.523795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.523795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.933728 (E_RNA) where: Base-Base interactions energy: -857.990 where: short stacking energy: -307.893 Base-Backbone interact. energy: 1.054 local terms energy: -349.998009 where: bonds (distance) C4'-P energy: -65.216 bonds (distance) P-C4' energy: -80.218 flat angles C4'-P-C4' energy: -83.558 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -75.681 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1857.042565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.042565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.187396 (E_RNA) where: Base-Base interactions energy: -1277.517 where: short stacking energy: -535.413 Base-Backbone interact. energy: -1.402 local terms energy: -579.268429 where: bonds (distance) C4'-P energy: -111.761 bonds (distance) P-C4' energy: -114.433 flat angles C4'-P-C4' energy: -120.797 flat angles P-C4'-P energy: -69.455 tors. eta vs tors. theta energy: -162.823 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1750.105971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.105971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.533081 (E_RNA) where: Base-Base interactions energy: -1214.377 where: short stacking energy: -497.176 Base-Backbone interact. energy: 0.983 local terms energy: -539.138479 where: bonds (distance) C4'-P energy: -98.404 bonds (distance) P-C4' energy: -105.598 flat angles C4'-P-C4' energy: -110.928 flat angles P-C4'-P energy: -79.443 tors. eta vs tors. theta energy: -144.765 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1669.216783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.216783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.231851 (E_RNA) where: Base-Base interactions energy: -1161.851 where: short stacking energy: -481.914 Base-Backbone interact. energy: -1.183 local terms energy: -510.198184 where: bonds (distance) C4'-P energy: -91.760 bonds (distance) P-C4' energy: -106.040 flat angles C4'-P-C4' energy: -111.618 flat angles P-C4'-P energy: -67.824 tors. eta vs tors. theta energy: -132.957 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1613.047258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.047258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.756972 (E_RNA) where: Base-Base interactions energy: -1107.046 where: short stacking energy: -483.175 Base-Backbone interact. energy: 0.858 local terms energy: -509.568634 where: bonds (distance) C4'-P energy: -93.162 bonds (distance) P-C4' energy: -94.429 flat angles C4'-P-C4' energy: -114.748 flat angles P-C4'-P energy: -70.707 tors. eta vs tors. theta energy: -136.523 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1513.922106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.922106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.465903 (E_RNA) where: Base-Base interactions energy: -1070.288 where: short stacking energy: -400.330 Base-Backbone interact. energy: -1.389 local terms energy: -446.789227 where: bonds (distance) C4'-P energy: -96.011 bonds (distance) P-C4' energy: -83.751 flat angles C4'-P-C4' energy: -102.349 flat angles P-C4'-P energy: -65.321 tors. eta vs tors. theta energy: -99.358 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1538.743736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.743736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.941527 (E_RNA) where: Base-Base interactions energy: -1077.249 where: short stacking energy: -442.085 Base-Backbone interact. energy: -1.770 local terms energy: -463.921720 where: bonds (distance) C4'-P energy: -88.967 bonds (distance) P-C4' energy: -86.488 flat angles C4'-P-C4' energy: -94.620 flat angles P-C4'-P energy: -66.045 tors. eta vs tors. theta energy: -127.801 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1448.011845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.011845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.209498 (E_RNA) where: Base-Base interactions energy: -995.041 where: short stacking energy: -416.246 Base-Backbone interact. energy: 0.826 local terms energy: -459.994899 where: bonds (distance) C4'-P energy: -98.527 bonds (distance) P-C4' energy: -81.564 flat angles C4'-P-C4' energy: -106.136 flat angles P-C4'-P energy: -69.954 tors. eta vs tors. theta energy: -103.814 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1331.130490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.130490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.005077 (E_RNA) where: Base-Base interactions energy: -936.028 where: short stacking energy: -354.900 Base-Backbone interact. energy: -1.939 local terms energy: -395.037806 where: bonds (distance) C4'-P energy: -86.273 bonds (distance) P-C4' energy: -80.792 flat angles C4'-P-C4' energy: -92.756 flat angles P-C4'-P energy: -50.207 tors. eta vs tors. theta energy: -85.009 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1226.404007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.404007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.225468 (E_RNA) where: Base-Base interactions energy: -888.289 where: short stacking energy: -357.874 Base-Backbone interact. energy: 1.747 local terms energy: -349.683849 where: bonds (distance) C4'-P energy: -86.076 bonds (distance) P-C4' energy: -77.563 flat angles C4'-P-C4' energy: -74.580 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -69.593 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1218.735206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.735206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.734441 (E_RNA) where: Base-Base interactions energy: -851.796 where: short stacking energy: -342.434 Base-Backbone interact. energy: -3.039 local terms energy: -371.898773 where: bonds (distance) C4'-P energy: -80.068 bonds (distance) P-C4' energy: -90.960 flat angles C4'-P-C4' energy: -82.669 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -79.213 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1821.293400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.293400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.054650 (E_RNA) where: Base-Base interactions energy: -1255.272 where: short stacking energy: -551.279 Base-Backbone interact. energy: 1.575 local terms energy: -568.356840 where: bonds (distance) C4'-P energy: -102.137 bonds (distance) P-C4' energy: -103.823 flat angles C4'-P-C4' energy: -127.456 flat angles P-C4'-P energy: -81.594 tors. eta vs tors. theta energy: -153.347 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1737.776649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.776649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.226763 (E_RNA) where: Base-Base interactions energy: -1219.673 where: short stacking energy: -517.992 Base-Backbone interact. energy: -2.475 local terms energy: -517.079119 where: bonds (distance) C4'-P energy: -94.093 bonds (distance) P-C4' energy: -102.493 flat angles C4'-P-C4' energy: -108.338 flat angles P-C4'-P energy: -69.690 tors. eta vs tors. theta energy: -142.465 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1716.926025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.926025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.060820 (E_RNA) where: Base-Base interactions energy: -1198.566 where: short stacking energy: -510.219 Base-Backbone interact. energy: -2.737 local terms energy: -518.757354 where: bonds (distance) C4'-P energy: -97.632 bonds (distance) P-C4' energy: -94.172 flat angles C4'-P-C4' energy: -106.318 flat angles P-C4'-P energy: -78.432 tors. eta vs tors. theta energy: -142.203 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1588.175561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.175561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.244607 (E_RNA) where: Base-Base interactions energy: -1093.353 where: short stacking energy: -425.906 Base-Backbone interact. energy: -0.368 local terms energy: -498.524179 where: bonds (distance) C4'-P energy: -93.801 bonds (distance) P-C4' energy: -103.017 flat angles C4'-P-C4' energy: -104.125 flat angles P-C4'-P energy: -78.426 tors. eta vs tors. theta energy: -119.155 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1585.772898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.772898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.439244 (E_RNA) where: Base-Base interactions energy: -1096.589 where: short stacking energy: -454.594 Base-Backbone interact. energy: -2.105 local terms energy: -492.744763 where: bonds (distance) C4'-P energy: -105.846 bonds (distance) P-C4' energy: -88.859 flat angles C4'-P-C4' energy: -100.512 flat angles P-C4'-P energy: -71.329 tors. eta vs tors. theta energy: -126.200 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1497.182324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.182324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.555429 (E_RNA) where: Base-Base interactions energy: -998.287 where: short stacking energy: -390.184 Base-Backbone interact. energy: -0.358 local terms energy: -499.909999 where: bonds (distance) C4'-P energy: -93.942 bonds (distance) P-C4' energy: -110.237 flat angles C4'-P-C4' energy: -120.499 flat angles P-C4'-P energy: -68.941 tors. eta vs tors. theta energy: -106.291 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1462.788836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.788836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.934411 (E_RNA) where: Base-Base interactions energy: -1024.951 where: short stacking energy: -421.968 Base-Backbone interact. energy: -3.479 local terms energy: -437.504005 where: bonds (distance) C4'-P energy: -83.886 bonds (distance) P-C4' energy: -90.625 flat angles C4'-P-C4' energy: -96.772 flat angles P-C4'-P energy: -56.787 tors. eta vs tors. theta energy: -109.434 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1256.531787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.531787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.316972 (E_RNA) where: Base-Base interactions energy: -870.282 where: short stacking energy: -357.890 Base-Backbone interact. energy: -0.881 local terms energy: -401.154383 where: bonds (distance) C4'-P energy: -78.246 bonds (distance) P-C4' energy: -85.210 flat angles C4'-P-C4' energy: -106.591 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -82.573 Dist. restrs. and SS energy: 15.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1321.325229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.325229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.760620 (E_RNA) where: Base-Base interactions energy: -922.142 where: short stacking energy: -391.988 Base-Backbone interact. energy: 1.145 local terms energy: -404.763724 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -77.551 flat angles C4'-P-C4' energy: -86.231 flat angles P-C4'-P energy: -64.337 tors. eta vs tors. theta energy: -104.360 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1244.496589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.496589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.211791 (E_RNA) where: Base-Base interactions energy: -866.737 where: short stacking energy: -329.724 Base-Backbone interact. energy: -3.960 local terms energy: -382.514778 where: bonds (distance) C4'-P energy: -93.147 bonds (distance) P-C4' energy: -77.087 flat angles C4'-P-C4' energy: -82.043 flat angles P-C4'-P energy: -45.917 tors. eta vs tors. theta energy: -84.321 Dist. restrs. and SS energy: 8.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1795.100348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.100348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.300031 (E_RNA) where: Base-Base interactions energy: -1223.274 where: short stacking energy: -536.438 Base-Backbone interact. energy: -2.145 local terms energy: -570.881673 where: bonds (distance) C4'-P energy: -108.702 bonds (distance) P-C4' energy: -99.406 flat angles C4'-P-C4' energy: -131.059 flat angles P-C4'-P energy: -73.483 tors. eta vs tors. theta energy: -158.232 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1748.238095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.238095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.320909 (E_RNA) where: Base-Base interactions energy: -1226.199 where: short stacking energy: -506.169 Base-Backbone interact. energy: -1.702 local terms energy: -524.420440 where: bonds (distance) C4'-P energy: -97.961 bonds (distance) P-C4' energy: -97.993 flat angles C4'-P-C4' energy: -120.236 flat angles P-C4'-P energy: -78.291 tors. eta vs tors. theta energy: -129.939 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1679.966803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.966803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.274448 (E_RNA) where: Base-Base interactions energy: -1154.549 where: short stacking energy: -496.180 Base-Backbone interact. energy: -2.316 local terms energy: -525.409623 where: bonds (distance) C4'-P energy: -99.158 bonds (distance) P-C4' energy: -100.903 flat angles C4'-P-C4' energy: -109.897 flat angles P-C4'-P energy: -68.683 tors. eta vs tors. theta energy: -146.769 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1594.855687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.855687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.294748 (E_RNA) where: Base-Base interactions energy: -1108.962 where: short stacking energy: -439.074 Base-Backbone interact. energy: 4.214 local terms energy: -494.546645 where: bonds (distance) C4'-P energy: -97.718 bonds (distance) P-C4' energy: -97.981 flat angles C4'-P-C4' energy: -113.514 flat angles P-C4'-P energy: -59.187 tors. eta vs tors. theta energy: -126.147 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1574.625230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.625230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.698299 (E_RNA) where: Base-Base interactions energy: -1084.833 where: short stacking energy: -426.845 Base-Backbone interact. energy: -3.618 local terms energy: -490.247616 where: bonds (distance) C4'-P energy: -93.185 bonds (distance) P-C4' energy: -96.399 flat angles C4'-P-C4' energy: -111.522 flat angles P-C4'-P energy: -74.077 tors. eta vs tors. theta energy: -115.065 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1489.664963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.664963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.667040 (E_RNA) where: Base-Base interactions energy: -1039.227 where: short stacking energy: -416.235 Base-Backbone interact. energy: -0.460 local terms energy: -451.980187 where: bonds (distance) C4'-P energy: -87.910 bonds (distance) P-C4' energy: -89.588 flat angles C4'-P-C4' energy: -95.123 flat angles P-C4'-P energy: -68.747 tors. eta vs tors. theta energy: -110.613 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1467.447216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.447216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.310315 (E_RNA) where: Base-Base interactions energy: -1017.042 where: short stacking energy: -429.885 Base-Backbone interact. energy: -1.102 local terms energy: -452.166721 where: bonds (distance) C4'-P energy: -94.263 bonds (distance) P-C4' energy: -83.656 flat angles C4'-P-C4' energy: -95.487 flat angles P-C4'-P energy: -64.977 tors. eta vs tors. theta energy: -113.783 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1288.736515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.736515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.510915 (E_RNA) where: Base-Base interactions energy: -901.254 where: short stacking energy: -369.333 Base-Backbone interact. energy: -0.288 local terms energy: -399.969125 where: bonds (distance) C4'-P energy: -72.923 bonds (distance) P-C4' energy: -92.788 flat angles C4'-P-C4' energy: -96.309 flat angles P-C4'-P energy: -60.374 tors. eta vs tors. theta energy: -77.575 Dist. restrs. and SS energy: 12.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1267.950801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.950801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.760048 (E_RNA) where: Base-Base interactions energy: -869.396 where: short stacking energy: -352.376 Base-Backbone interact. energy: -0.747 local terms energy: -405.616974 where: bonds (distance) C4'-P energy: -85.822 bonds (distance) P-C4' energy: -94.300 flat angles C4'-P-C4' energy: -84.732 flat angles P-C4'-P energy: -56.667 tors. eta vs tors. theta energy: -84.097 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1212.497704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.497704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.138226 (E_RNA) where: Base-Base interactions energy: -836.347 where: short stacking energy: -337.313 Base-Backbone interact. energy: -1.927 local terms energy: -380.864279 where: bonds (distance) C4'-P energy: -83.400 bonds (distance) P-C4' energy: -64.098 flat angles C4'-P-C4' energy: -102.064 flat angles P-C4'-P energy: -51.974 tors. eta vs tors. theta energy: -79.329 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1812.093125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.093125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.481258 (E_RNA) where: Base-Base interactions energy: -1251.766 where: short stacking energy: -532.214 Base-Backbone interact. energy: -0.921 local terms energy: -560.793645 where: bonds (distance) C4'-P energy: -105.000 bonds (distance) P-C4' energy: -103.385 flat angles C4'-P-C4' energy: -119.847 flat angles P-C4'-P energy: -78.234 tors. eta vs tors. theta energy: -154.328 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1731.226684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.226684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.874487 (E_RNA) where: Base-Base interactions energy: -1226.586 where: short stacking energy: -515.309 Base-Backbone interact. energy: -0.685 local terms energy: -508.603349 where: bonds (distance) C4'-P energy: -91.462 bonds (distance) P-C4' energy: -94.238 flat angles C4'-P-C4' energy: -117.000 flat angles P-C4'-P energy: -72.020 tors. eta vs tors. theta energy: -133.883 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1646.224805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.224805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.424268 (E_RNA) where: Base-Base interactions energy: -1147.126 where: short stacking energy: -478.662 Base-Backbone interact. energy: -3.769 local terms energy: -496.529409 where: bonds (distance) C4'-P energy: -88.526 bonds (distance) P-C4' energy: -93.061 flat angles C4'-P-C4' energy: -103.977 flat angles P-C4'-P energy: -70.992 tors. eta vs tors. theta energy: -139.974 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1610.517048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.517048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.925696 (E_RNA) where: Base-Base interactions energy: -1109.833 where: short stacking energy: -472.638 Base-Backbone interact. energy: -0.656 local terms energy: -508.436446 where: bonds (distance) C4'-P energy: -101.619 bonds (distance) P-C4' energy: -85.113 flat angles C4'-P-C4' energy: -115.175 flat angles P-C4'-P energy: -70.801 tors. eta vs tors. theta energy: -135.727 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1514.380565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.380565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.878642 (E_RNA) where: Base-Base interactions energy: -1050.029 where: short stacking energy: -437.739 Base-Backbone interact. energy: -2.096 local terms energy: -470.753148 where: bonds (distance) C4'-P energy: -87.060 bonds (distance) P-C4' energy: -90.470 flat angles C4'-P-C4' energy: -111.328 flat angles P-C4'-P energy: -61.973 tors. eta vs tors. theta energy: -119.921 Dist. restrs. and SS energy: 8.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1518.575834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.575834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.916823 (E_RNA) where: Base-Base interactions energy: -1059.637 where: short stacking energy: -433.913 Base-Backbone interact. energy: 1.412 local terms energy: -462.691872 where: bonds (distance) C4'-P energy: -95.091 bonds (distance) P-C4' energy: -88.325 flat angles C4'-P-C4' energy: -101.381 flat angles P-C4'-P energy: -59.589 tors. eta vs tors. theta energy: -118.306 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1474.092945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.092945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.829555 (E_RNA) where: Base-Base interactions energy: -1063.672 where: short stacking energy: -412.809 Base-Backbone interact. energy: 1.194 local terms energy: -414.350713 where: bonds (distance) C4'-P energy: -86.303 bonds (distance) P-C4' energy: -78.924 flat angles C4'-P-C4' energy: -97.563 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -105.761 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1336.948562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.948562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.823948 (E_RNA) where: Base-Base interactions energy: -948.282 where: short stacking energy: -392.310 Base-Backbone interact. energy: -2.828 local terms energy: -401.713743 where: bonds (distance) C4'-P energy: -64.174 bonds (distance) P-C4' energy: -91.543 flat angles C4'-P-C4' energy: -95.106 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -101.560 Dist. restrs. and SS energy: 15.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1230.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.310887 (E_RNA) where: Base-Base interactions energy: -841.554 where: short stacking energy: -334.119 Base-Backbone interact. energy: 1.781 local terms energy: -405.538215 where: bonds (distance) C4'-P energy: -82.486 bonds (distance) P-C4' energy: -92.035 flat angles C4'-P-C4' energy: -81.903 flat angles P-C4'-P energy: -60.956 tors. eta vs tors. theta energy: -88.158 Dist. restrs. and SS energy: 14.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1269.804112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.804112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.433351 (E_RNA) where: Base-Base interactions energy: -891.953 where: short stacking energy: -350.287 Base-Backbone interact. energy: -0.917 local terms energy: -379.563588 where: bonds (distance) C4'-P energy: -61.463 bonds (distance) P-C4' energy: -78.930 flat angles C4'-P-C4' energy: -89.891 flat angles P-C4'-P energy: -49.289 tors. eta vs tors. theta energy: -99.990 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1847.853488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.853488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.453325 (E_RNA) where: Base-Base interactions energy: -1272.707 where: short stacking energy: -531.395 Base-Backbone interact. energy: -1.160 local terms energy: -575.585785 where: bonds (distance) C4'-P energy: -117.461 bonds (distance) P-C4' energy: -104.561 flat angles C4'-P-C4' energy: -117.493 flat angles P-C4'-P energy: -81.509 tors. eta vs tors. theta energy: -154.562 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1798.792600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.792600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.629447 (E_RNA) where: Base-Base interactions energy: -1271.273 where: short stacking energy: -526.762 Base-Backbone interact. energy: -2.147 local terms energy: -528.209499 where: bonds (distance) C4'-P energy: -101.196 bonds (distance) P-C4' energy: -102.899 flat angles C4'-P-C4' energy: -113.274 flat angles P-C4'-P energy: -69.674 tors. eta vs tors. theta energy: -141.167 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1675.966516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.966516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.568414 (E_RNA) where: Base-Base interactions energy: -1152.617 where: short stacking energy: -475.041 Base-Backbone interact. energy: 2.204 local terms energy: -528.155004 where: bonds (distance) C4'-P energy: -104.901 bonds (distance) P-C4' energy: -86.743 flat angles C4'-P-C4' energy: -112.149 flat angles P-C4'-P energy: -81.991 tors. eta vs tors. theta energy: -142.371 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1612.747912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.747912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.286919 (E_RNA) where: Base-Base interactions energy: -1119.304 where: short stacking energy: -466.147 Base-Backbone interact. energy: -2.233 local terms energy: -495.750281 where: bonds (distance) C4'-P energy: -78.578 bonds (distance) P-C4' energy: -106.667 flat angles C4'-P-C4' energy: -103.938 flat angles P-C4'-P energy: -68.698 tors. eta vs tors. theta energy: -137.869 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1516.867991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.867991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.466775 (E_RNA) where: Base-Base interactions energy: -1041.981 where: short stacking energy: -430.556 Base-Backbone interact. energy: -3.223 local terms energy: -477.263056 where: bonds (distance) C4'-P energy: -94.205 bonds (distance) P-C4' energy: -96.864 flat angles C4'-P-C4' energy: -110.943 flat angles P-C4'-P energy: -57.144 tors. eta vs tors. theta energy: -118.106 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1470.565234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.565234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.370193 (E_RNA) where: Base-Base interactions energy: -1019.220 where: short stacking energy: -404.029 Base-Backbone interact. energy: -0.501 local terms energy: -453.649030 where: bonds (distance) C4'-P energy: -91.026 bonds (distance) P-C4' energy: -90.393 flat angles C4'-P-C4' energy: -99.044 flat angles P-C4'-P energy: -61.556 tors. eta vs tors. theta energy: -111.629 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1485.536132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.536132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.574102 (E_RNA) where: Base-Base interactions energy: -1034.938 where: short stacking energy: -418.038 Base-Backbone interact. energy: 1.882 local terms energy: -457.517871 where: bonds (distance) C4'-P energy: -84.624 bonds (distance) P-C4' energy: -102.559 flat angles C4'-P-C4' energy: -97.733 flat angles P-C4'-P energy: -55.427 tors. eta vs tors. theta energy: -117.175 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1335.723179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.723179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.054776 (E_RNA) where: Base-Base interactions energy: -925.478 where: short stacking energy: -372.225 Base-Backbone interact. energy: -3.610 local terms energy: -415.966819 where: bonds (distance) C4'-P energy: -75.195 bonds (distance) P-C4' energy: -87.329 flat angles C4'-P-C4' energy: -100.825 flat angles P-C4'-P energy: -58.579 tors. eta vs tors. theta energy: -94.039 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1297.074316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.074316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.187160 (E_RNA) where: Base-Base interactions energy: -903.967 where: short stacking energy: -347.908 Base-Backbone interact. energy: 1.737 local terms energy: -397.957279 where: bonds (distance) C4'-P energy: -80.734 bonds (distance) P-C4' energy: -80.278 flat angles C4'-P-C4' energy: -85.128 flat angles P-C4'-P energy: -69.559 tors. eta vs tors. theta energy: -82.257 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1197.290726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.290726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.157029 (E_RNA) where: Base-Base interactions energy: -832.624 where: short stacking energy: -333.193 Base-Backbone interact. energy: -3.001 local terms energy: -371.532589 where: bonds (distance) C4'-P energy: -88.640 bonds (distance) P-C4' energy: -79.222 flat angles C4'-P-C4' energy: -87.780 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -80.179 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1842.310089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.310089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.680476 (E_RNA) where: Base-Base interactions energy: -1271.760 where: short stacking energy: -556.393 Base-Backbone interact. energy: -1.439 local terms energy: -570.482291 where: bonds (distance) C4'-P energy: -110.317 bonds (distance) P-C4' energy: -95.443 flat angles C4'-P-C4' energy: -118.004 flat angles P-C4'-P energy: -86.502 tors. eta vs tors. theta energy: -160.216 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1783.925886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.925886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.320873 (E_RNA) where: Base-Base interactions energy: -1243.479 where: short stacking energy: -500.652 Base-Backbone interact. energy: 0.942 local terms energy: -545.783387 where: bonds (distance) C4'-P energy: -106.711 bonds (distance) P-C4' energy: -106.541 flat angles C4'-P-C4' energy: -108.364 flat angles P-C4'-P energy: -79.539 tors. eta vs tors. theta energy: -144.628 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1685.435001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.435001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.108271 (E_RNA) where: Base-Base interactions energy: -1164.159 where: short stacking energy: -497.610 Base-Backbone interact. energy: -3.663 local terms energy: -520.286503 where: bonds (distance) C4'-P energy: -91.870 bonds (distance) P-C4' energy: -98.538 flat angles C4'-P-C4' energy: -118.558 flat angles P-C4'-P energy: -78.459 tors. eta vs tors. theta energy: -132.862 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1646.602213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.602213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.414881 (E_RNA) where: Base-Base interactions energy: -1139.869 where: short stacking energy: -479.894 Base-Backbone interact. energy: -3.875 local terms energy: -506.671659 where: bonds (distance) C4'-P energy: -96.050 bonds (distance) P-C4' energy: -91.500 flat angles C4'-P-C4' energy: -107.997 flat angles P-C4'-P energy: -73.951 tors. eta vs tors. theta energy: -137.174 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1564.746364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.746364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.331601 (E_RNA) where: Base-Base interactions energy: -1081.944 where: short stacking energy: -457.773 Base-Backbone interact. energy: 1.461 local terms energy: -488.848758 where: bonds (distance) C4'-P energy: -87.409 bonds (distance) P-C4' energy: -97.427 flat angles C4'-P-C4' energy: -98.400 flat angles P-C4'-P energy: -70.057 tors. eta vs tors. theta energy: -135.556 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1477.601769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.601769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.522767 (E_RNA) where: Base-Base interactions energy: -1016.370 where: short stacking energy: -421.189 Base-Backbone interact. energy: -2.520 local terms energy: -463.632670 where: bonds (distance) C4'-P energy: -82.525 bonds (distance) P-C4' energy: -84.902 flat angles C4'-P-C4' energy: -102.498 flat angles P-C4'-P energy: -81.596 tors. eta vs tors. theta energy: -112.113 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1476.853775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.853775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.521537 (E_RNA) where: Base-Base interactions energy: -1024.155 where: short stacking energy: -417.539 Base-Backbone interact. energy: -0.474 local terms energy: -453.892626 where: bonds (distance) C4'-P energy: -89.445 bonds (distance) P-C4' energy: -99.218 flat angles C4'-P-C4' energy: -103.884 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -118.144 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1355.088800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.088800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.168762 (E_RNA) where: Base-Base interactions energy: -953.061 where: short stacking energy: -377.317 Base-Backbone interact. energy: -2.159 local terms energy: -403.948795 where: bonds (distance) C4'-P energy: -73.825 bonds (distance) P-C4' energy: -88.949 flat angles C4'-P-C4' energy: -77.754 flat angles P-C4'-P energy: -62.351 tors. eta vs tors. theta energy: -101.070 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1291.429602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.429602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.588217 (E_RNA) where: Base-Base interactions energy: -891.367 where: short stacking energy: -360.690 Base-Backbone interact. energy: -3.664 local terms energy: -403.557112 where: bonds (distance) C4'-P energy: -82.239 bonds (distance) P-C4' energy: -76.108 flat angles C4'-P-C4' energy: -99.681 flat angles P-C4'-P energy: -60.531 tors. eta vs tors. theta energy: -84.998 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1196.359169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.359169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.682632 (E_RNA) where: Base-Base interactions energy: -845.223 where: short stacking energy: -315.900 Base-Backbone interact. energy: 1.052 local terms energy: -362.512221 where: bonds (distance) C4'-P energy: -85.583 bonds (distance) P-C4' energy: -65.630 flat angles C4'-P-C4' energy: -90.408 flat angles P-C4'-P energy: -55.566 tors. eta vs tors. theta energy: -65.325 Dist. restrs. and SS energy: 10.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1807.962877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.962877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.750712 (E_RNA) where: Base-Base interactions energy: -1264.216 where: short stacking energy: -514.461 Base-Backbone interact. energy: -2.772 local terms energy: -545.762519 where: bonds (distance) C4'-P energy: -100.800 bonds (distance) P-C4' energy: -104.240 flat angles C4'-P-C4' energy: -124.273 flat angles P-C4'-P energy: -71.429 tors. eta vs tors. theta energy: -145.020 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1762.988810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.988810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.690820 (E_RNA) where: Base-Base interactions energy: -1210.259 where: short stacking energy: -524.589 Base-Backbone interact. energy: -0.433 local terms energy: -554.998846 where: bonds (distance) C4'-P energy: -110.456 bonds (distance) P-C4' energy: -93.067 flat angles C4'-P-C4' energy: -119.239 flat angles P-C4'-P energy: -74.136 tors. eta vs tors. theta energy: -158.102 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1687.170597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.170597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.263466 (E_RNA) where: Base-Base interactions energy: -1176.822 where: short stacking energy: -497.524 Base-Backbone interact. energy: 7.704 local terms energy: -521.144707 where: bonds (distance) C4'-P energy: -99.745 bonds (distance) P-C4' energy: -102.389 flat angles C4'-P-C4' energy: -107.553 flat angles P-C4'-P energy: -76.832 tors. eta vs tors. theta energy: -134.626 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1619.536421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.536421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.729588 (E_RNA) where: Base-Base interactions energy: -1146.293 where: short stacking energy: -485.874 Base-Backbone interact. energy: -2.753 local terms energy: -474.684228 where: bonds (distance) C4'-P energy: -73.979 bonds (distance) P-C4' energy: -93.621 flat angles C4'-P-C4' energy: -105.240 flat angles P-C4'-P energy: -73.107 tors. eta vs tors. theta energy: -128.739 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1512.525532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.525532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.092986 (E_RNA) where: Base-Base interactions energy: -1028.236 where: short stacking energy: -398.816 Base-Backbone interact. energy: -2.069 local terms energy: -487.788603 where: bonds (distance) C4'-P energy: -98.428 bonds (distance) P-C4' energy: -94.457 flat angles C4'-P-C4' energy: -105.066 flat angles P-C4'-P energy: -65.301 tors. eta vs tors. theta energy: -124.537 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1487.005724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.005724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.168356 (E_RNA) where: Base-Base interactions energy: -1022.343 where: short stacking energy: -423.672 Base-Backbone interact. energy: -0.196 local terms energy: -466.629492 where: bonds (distance) C4'-P energy: -89.008 bonds (distance) P-C4' energy: -94.113 flat angles C4'-P-C4' energy: -99.974 flat angles P-C4'-P energy: -66.065 tors. eta vs tors. theta energy: -117.468 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1363.364867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.364867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.316294 (E_RNA) where: Base-Base interactions energy: -972.282 where: short stacking energy: -392.281 Base-Backbone interact. energy: 0.678 local terms energy: -395.712271 where: bonds (distance) C4'-P energy: -74.314 bonds (distance) P-C4' energy: -85.447 flat angles C4'-P-C4' energy: -93.331 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -98.630 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1372.838785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.838785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.708784 (E_RNA) where: Base-Base interactions energy: -966.843 where: short stacking energy: -385.043 Base-Backbone interact. energy: 1.740 local terms energy: -409.605854 where: bonds (distance) C4'-P energy: -65.234 bonds (distance) P-C4' energy: -90.453 flat angles C4'-P-C4' energy: -99.822 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -103.113 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1224.447688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.447688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.234675 (E_RNA) where: Base-Base interactions energy: -855.294 where: short stacking energy: -350.711 Base-Backbone interact. energy: -3.041 local terms energy: -373.900624 where: bonds (distance) C4'-P energy: -80.520 bonds (distance) P-C4' energy: -85.274 flat angles C4'-P-C4' energy: -71.542 flat angles P-C4'-P energy: -50.027 tors. eta vs tors. theta energy: -86.538 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1191.943888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.943888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.644869 (E_RNA) where: Base-Base interactions energy: -828.163 where: short stacking energy: -316.754 Base-Backbone interact. energy: -2.851 local terms energy: -374.630295 where: bonds (distance) C4'-P energy: -85.419 bonds (distance) P-C4' energy: -89.878 flat angles C4'-P-C4' energy: -94.487 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -62.338 Dist. restrs. and SS energy: 13.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1788.677086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.677086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.326850 (E_RNA) where: Base-Base interactions energy: -1252.724 where: short stacking energy: -522.047 Base-Backbone interact. energy: -1.994 local terms energy: -537.608697 where: bonds (distance) C4'-P energy: -107.982 bonds (distance) P-C4' energy: -105.815 flat angles C4'-P-C4' energy: -115.551 flat angles P-C4'-P energy: -59.421 tors. eta vs tors. theta energy: -148.840 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1785.801381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.801381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.498313 (E_RNA) where: Base-Base interactions energy: -1227.519 where: short stacking energy: -513.780 Base-Backbone interact. energy: -1.328 local terms energy: -557.652163 where: bonds (distance) C4'-P energy: -101.450 bonds (distance) P-C4' energy: -111.703 flat angles C4'-P-C4' energy: -118.503 flat angles P-C4'-P energy: -72.700 tors. eta vs tors. theta energy: -153.297 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1691.405489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.405489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.485427 (E_RNA) where: Base-Base interactions energy: -1187.252 where: short stacking energy: -491.649 Base-Backbone interact. energy: -2.270 local terms energy: -503.963616 where: bonds (distance) C4'-P energy: -95.952 bonds (distance) P-C4' energy: -102.799 flat angles C4'-P-C4' energy: -101.281 flat angles P-C4'-P energy: -70.752 tors. eta vs tors. theta energy: -133.180 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1600.830312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.830312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.406620 (E_RNA) where: Base-Base interactions energy: -1104.324 where: short stacking energy: -442.694 Base-Backbone interact. energy: -1.324 local terms energy: -498.758550 where: bonds (distance) C4'-P energy: -95.446 bonds (distance) P-C4' energy: -89.588 flat angles C4'-P-C4' energy: -110.933 flat angles P-C4'-P energy: -77.819 tors. eta vs tors. theta energy: -124.972 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1509.766118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.766118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.528238 (E_RNA) where: Base-Base interactions energy: -1052.744 where: short stacking energy: -423.486 Base-Backbone interact. energy: 0.413 local terms energy: -466.197514 where: bonds (distance) C4'-P energy: -86.368 bonds (distance) P-C4' energy: -87.476 flat angles C4'-P-C4' energy: -103.740 flat angles P-C4'-P energy: -66.991 tors. eta vs tors. theta energy: -121.622 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1463.255576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.255576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.152720 (E_RNA) where: Base-Base interactions energy: -1000.429 where: short stacking energy: -395.404 Base-Backbone interact. energy: -2.195 local terms energy: -463.528479 where: bonds (distance) C4'-P energy: -99.103 bonds (distance) P-C4' energy: -92.042 flat angles C4'-P-C4' energy: -87.127 flat angles P-C4'-P energy: -71.619 tors. eta vs tors. theta energy: -113.637 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1428.128394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.128394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.968180 (E_RNA) where: Base-Base interactions energy: -990.967 where: short stacking energy: -390.888 Base-Backbone interact. energy: 0.335 local terms energy: -442.336149 where: bonds (distance) C4'-P energy: -97.663 bonds (distance) P-C4' energy: -84.222 flat angles C4'-P-C4' energy: -91.945 flat angles P-C4'-P energy: -61.431 tors. eta vs tors. theta energy: -107.075 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1387.572173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.572173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.779544 (E_RNA) where: Base-Base interactions energy: -937.315 where: short stacking energy: -386.056 Base-Backbone interact. energy: 2.198 local terms energy: -454.662131 where: bonds (distance) C4'-P energy: -91.405 bonds (distance) P-C4' energy: -93.336 flat angles C4'-P-C4' energy: -84.237 flat angles P-C4'-P energy: -65.914 tors. eta vs tors. theta energy: -119.770 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1209.474130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.474130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.868876 (E_RNA) where: Base-Base interactions energy: -830.844 where: short stacking energy: -342.663 Base-Backbone interact. energy: -1.902 local terms energy: -395.122335 where: bonds (distance) C4'-P energy: -88.661 bonds (distance) P-C4' energy: -91.810 flat angles C4'-P-C4' energy: -79.367 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -87.150 Dist. restrs. and SS energy: 18.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1147.248089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.248089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.224406 (E_RNA) where: Base-Base interactions energy: -804.407 where: short stacking energy: -329.363 Base-Backbone interact. energy: 0.964 local terms energy: -362.781427 where: bonds (distance) C4'-P energy: -71.468 bonds (distance) P-C4' energy: -72.477 flat angles C4'-P-C4' energy: -82.615 flat angles P-C4'-P energy: -57.967 tors. eta vs tors. theta energy: -78.255 Dist. restrs. and SS energy: 18.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1801.606214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.606214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.909316 (E_RNA) where: Base-Base interactions energy: -1262.365 where: short stacking energy: -522.899 Base-Backbone interact. energy: -1.892 local terms energy: -540.651877 where: bonds (distance) C4'-P energy: -100.440 bonds (distance) P-C4' energy: -107.247 flat angles C4'-P-C4' energy: -103.439 flat angles P-C4'-P energy: -82.759 tors. eta vs tors. theta energy: -146.768 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1777.596263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.596263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.045232 (E_RNA) where: Base-Base interactions energy: -1215.819 where: short stacking energy: -523.653 Base-Backbone interact. energy: -1.835 local terms energy: -561.391344 where: bonds (distance) C4'-P energy: -104.609 bonds (distance) P-C4' energy: -105.537 flat angles C4'-P-C4' energy: -121.948 flat angles P-C4'-P energy: -70.661 tors. eta vs tors. theta energy: -158.636 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1681.024886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.024886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.501551 (E_RNA) where: Base-Base interactions energy: -1166.569 where: short stacking energy: -482.137 Base-Backbone interact. energy: 0.610 local terms energy: -517.542280 where: bonds (distance) C4'-P energy: -103.399 bonds (distance) P-C4' energy: -100.252 flat angles C4'-P-C4' energy: -114.386 flat angles P-C4'-P energy: -63.102 tors. eta vs tors. theta energy: -136.404 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1595.716503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.716503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.372371 (E_RNA) where: Base-Base interactions energy: -1117.414 where: short stacking energy: -449.419 Base-Backbone interact. energy: -3.317 local terms energy: -479.641206 where: bonds (distance) C4'-P energy: -84.155 bonds (distance) P-C4' energy: -83.835 flat angles C4'-P-C4' energy: -111.022 flat angles P-C4'-P energy: -73.838 tors. eta vs tors. theta energy: -126.791 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1527.821219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.821219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.975746 (E_RNA) where: Base-Base interactions energy: -1064.131 where: short stacking energy: -420.287 Base-Backbone interact. energy: 0.206 local terms energy: -467.051198 where: bonds (distance) C4'-P energy: -84.495 bonds (distance) P-C4' energy: -95.150 flat angles C4'-P-C4' energy: -109.133 flat angles P-C4'-P energy: -69.422 tors. eta vs tors. theta energy: -108.851 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1500.755245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.755245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.369537 (E_RNA) where: Base-Base interactions energy: -1018.740 where: short stacking energy: -423.616 Base-Backbone interact. energy: 0.740 local terms energy: -487.369514 where: bonds (distance) C4'-P energy: -85.109 bonds (distance) P-C4' energy: -100.278 flat angles C4'-P-C4' energy: -112.290 flat angles P-C4'-P energy: -73.201 tors. eta vs tors. theta energy: -116.492 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1431.494868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.494868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.790046 (E_RNA) where: Base-Base interactions energy: -973.575 where: short stacking energy: -394.476 Base-Backbone interact. energy: -2.408 local terms energy: -458.807716 where: bonds (distance) C4'-P energy: -83.963 bonds (distance) P-C4' energy: -96.495 flat angles C4'-P-C4' energy: -106.375 flat angles P-C4'-P energy: -58.518 tors. eta vs tors. theta energy: -113.457 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1347.647970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.647970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.564856 (E_RNA) where: Base-Base interactions energy: -948.382 where: short stacking energy: -370.434 Base-Backbone interact. energy: 5.839 local terms energy: -407.021834 where: bonds (distance) C4'-P energy: -84.533 bonds (distance) P-C4' energy: -105.917 flat angles C4'-P-C4' energy: -75.400 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -96.894 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1229.008138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.008138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.010545 (E_RNA) where: Base-Base interactions energy: -850.101 where: short stacking energy: -334.806 Base-Backbone interact. energy: -0.015 local terms energy: -390.894424 where: bonds (distance) C4'-P energy: -78.683 bonds (distance) P-C4' energy: -92.821 flat angles C4'-P-C4' energy: -91.431 flat angles P-C4'-P energy: -49.183 tors. eta vs tors. theta energy: -78.776 Dist. restrs. and SS energy: 12.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1157.123588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.123588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.658786 (E_RNA) where: Base-Base interactions energy: -818.543 where: short stacking energy: -316.938 Base-Backbone interact. energy: -0.132 local terms energy: -351.984600 where: bonds (distance) C4'-P energy: -83.336 bonds (distance) P-C4' energy: -74.068 flat angles C4'-P-C4' energy: -86.163 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: 13.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1799.833133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.833133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.028592 (E_RNA) where: Base-Base interactions energy: -1244.429 where: short stacking energy: -520.239 Base-Backbone interact. energy: -0.361 local terms energy: -557.239302 where: bonds (distance) C4'-P energy: -104.579 bonds (distance) P-C4' energy: -110.100 flat angles C4'-P-C4' energy: -122.285 flat angles P-C4'-P energy: -74.566 tors. eta vs tors. theta energy: -145.710 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1764.799653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.799653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.915884 (E_RNA) where: Base-Base interactions energy: -1236.143 where: short stacking energy: -528.916 Base-Backbone interact. energy: -2.907 local terms energy: -526.865884 where: bonds (distance) C4'-P energy: -100.628 bonds (distance) P-C4' energy: -105.404 flat angles C4'-P-C4' energy: -102.093 flat angles P-C4'-P energy: -75.825 tors. eta vs tors. theta energy: -142.916 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1681.471961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.471961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.893701 (E_RNA) where: Base-Base interactions energy: -1172.331 where: short stacking energy: -488.399 Base-Backbone interact. energy: -3.215 local terms energy: -512.348108 where: bonds (distance) C4'-P energy: -91.919 bonds (distance) P-C4' energy: -83.962 flat angles C4'-P-C4' energy: -116.255 flat angles P-C4'-P energy: -79.097 tors. eta vs tors. theta energy: -141.116 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1612.762098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.762098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.337160 (E_RNA) where: Base-Base interactions energy: -1109.005 where: short stacking energy: -473.082 Base-Backbone interact. energy: -2.912 local terms energy: -504.419947 where: bonds (distance) C4'-P energy: -102.704 bonds (distance) P-C4' energy: -97.935 flat angles C4'-P-C4' energy: -93.307 flat angles P-C4'-P energy: -77.407 tors. eta vs tors. theta energy: -133.066 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1519.227304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.227304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.264845 (E_RNA) where: Base-Base interactions energy: -1030.999 where: short stacking energy: -418.833 Base-Backbone interact. energy: -1.924 local terms energy: -489.341351 where: bonds (distance) C4'-P energy: -83.820 bonds (distance) P-C4' energy: -105.748 flat angles C4'-P-C4' energy: -110.535 flat angles P-C4'-P energy: -72.923 tors. eta vs tors. theta energy: -116.315 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1482.492758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.492758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.361553 (E_RNA) where: Base-Base interactions energy: -1053.246 where: short stacking energy: -419.334 Base-Backbone interact. energy: 0.796 local terms energy: -432.911955 where: bonds (distance) C4'-P energy: -89.529 bonds (distance) P-C4' energy: -93.411 flat angles C4'-P-C4' energy: -88.270 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -119.412 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1462.508868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.508868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.187762 (E_RNA) where: Base-Base interactions energy: -1023.275 where: short stacking energy: -428.506 Base-Backbone interact. energy: -5.967 local terms energy: -441.945661 where: bonds (distance) C4'-P energy: -71.050 bonds (distance) P-C4' energy: -88.691 flat angles C4'-P-C4' energy: -98.937 flat angles P-C4'-P energy: -63.801 tors. eta vs tors. theta energy: -119.468 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1366.316531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.316531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.168494 (E_RNA) where: Base-Base interactions energy: -940.543 where: short stacking energy: -389.796 Base-Backbone interact. energy: -1.114 local terms energy: -429.511905 where: bonds (distance) C4'-P energy: -85.584 bonds (distance) P-C4' energy: -89.464 flat angles C4'-P-C4' energy: -100.272 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -105.214 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1229.553045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.553045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.476139 (E_RNA) where: Base-Base interactions energy: -856.202 where: short stacking energy: -340.637 Base-Backbone interact. energy: -1.400 local terms energy: -382.873944 where: bonds (distance) C4'-P energy: -86.408 bonds (distance) P-C4' energy: -84.200 flat angles C4'-P-C4' energy: -79.079 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -87.997 Dist. restrs. and SS energy: 10.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1195.683745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.683745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.203402 (E_RNA) where: Base-Base interactions energy: -841.502 where: short stacking energy: -331.606 Base-Backbone interact. energy: -0.883 local terms energy: -365.818720 where: bonds (distance) C4'-P energy: -76.369 bonds (distance) P-C4' energy: -89.834 flat angles C4'-P-C4' energy: -83.464 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -73.226 Dist. restrs. and SS energy: 12.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1796.413826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.413826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.337905 (E_RNA) where: Base-Base interactions energy: -1255.397 where: short stacking energy: -518.416 Base-Backbone interact. energy: -2.255 local terms energy: -541.686184 where: bonds (distance) C4'-P energy: -97.475 bonds (distance) P-C4' energy: -100.847 flat angles C4'-P-C4' energy: -115.056 flat angles P-C4'-P energy: -81.411 tors. eta vs tors. theta energy: -146.896 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1760.933893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.933893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.038308 (E_RNA) where: Base-Base interactions energy: -1199.508 where: short stacking energy: -506.064 Base-Backbone interact. energy: -2.164 local terms energy: -560.365880 where: bonds (distance) C4'-P energy: -107.604 bonds (distance) P-C4' energy: -109.712 flat angles C4'-P-C4' energy: -115.676 flat angles P-C4'-P energy: -81.329 tors. eta vs tors. theta energy: -146.045 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1668.376291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.376291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.390892 (E_RNA) where: Base-Base interactions energy: -1146.815 where: short stacking energy: -458.121 Base-Backbone interact. energy: -3.551 local terms energy: -520.025257 where: bonds (distance) C4'-P energy: -89.312 bonds (distance) P-C4' energy: -104.791 flat angles C4'-P-C4' energy: -117.538 flat angles P-C4'-P energy: -74.070 tors. eta vs tors. theta energy: -134.315 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1613.812609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.812609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.394560 (E_RNA) where: Base-Base interactions energy: -1107.116 where: short stacking energy: -456.450 Base-Backbone interact. energy: -4.807 local terms energy: -508.471210 where: bonds (distance) C4'-P energy: -100.090 bonds (distance) P-C4' energy: -107.953 flat angles C4'-P-C4' energy: -103.585 flat angles P-C4'-P energy: -63.531 tors. eta vs tors. theta energy: -133.313 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1549.849046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.849046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.270331 (E_RNA) where: Base-Base interactions energy: -1060.486 where: short stacking energy: -457.017 Base-Backbone interact. energy: 0.070 local terms energy: -492.854178 where: bonds (distance) C4'-P energy: -95.957 bonds (distance) P-C4' energy: -101.793 flat angles C4'-P-C4' energy: -99.519 flat angles P-C4'-P energy: -69.093 tors. eta vs tors. theta energy: -126.493 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1433.017463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.017463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.603788 (E_RNA) where: Base-Base interactions energy: -999.409 where: short stacking energy: -404.344 Base-Backbone interact. energy: 5.608 local terms energy: -443.803128 where: bonds (distance) C4'-P energy: -88.696 bonds (distance) P-C4' energy: -91.184 flat angles C4'-P-C4' energy: -98.959 flat angles P-C4'-P energy: -63.370 tors. eta vs tors. theta energy: -101.594 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1490.158337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.158337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.221413 (E_RNA) where: Base-Base interactions energy: -998.993 where: short stacking energy: -404.594 Base-Backbone interact. energy: -2.437 local terms energy: -492.791442 where: bonds (distance) C4'-P energy: -97.886 bonds (distance) P-C4' energy: -94.870 flat angles C4'-P-C4' energy: -103.438 flat angles P-C4'-P energy: -66.375 tors. eta vs tors. theta energy: -130.223 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1357.887042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.887042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.629580 (E_RNA) where: Base-Base interactions energy: -942.157 where: short stacking energy: -379.150 Base-Backbone interact. energy: -1.655 local terms energy: -417.816863 where: bonds (distance) C4'-P energy: -63.148 bonds (distance) P-C4' energy: -85.803 flat angles C4'-P-C4' energy: -106.829 flat angles P-C4'-P energy: -51.242 tors. eta vs tors. theta energy: -110.796 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1274.603015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.603015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.495538 (E_RNA) where: Base-Base interactions energy: -895.104 where: short stacking energy: -358.775 Base-Backbone interact. energy: -1.033 local terms energy: -386.359416 where: bonds (distance) C4'-P energy: -86.779 bonds (distance) P-C4' energy: -73.368 flat angles C4'-P-C4' energy: -86.773 flat angles P-C4'-P energy: -46.076 tors. eta vs tors. theta energy: -93.364 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1186.806458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.806458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.152720 (E_RNA) where: Base-Base interactions energy: -818.074 where: short stacking energy: -311.437 Base-Backbone interact. energy: -0.207 local terms energy: -382.871616 where: bonds (distance) C4'-P energy: -82.858 bonds (distance) P-C4' energy: -74.664 flat angles C4'-P-C4' energy: -94.990 flat angles P-C4'-P energy: -57.890 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: 14.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1799.331151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.331151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.739296 (E_RNA) where: Base-Base interactions energy: -1248.968 where: short stacking energy: -502.837 Base-Backbone interact. energy: -1.884 local terms energy: -550.887150 where: bonds (distance) C4'-P energy: -110.744 bonds (distance) P-C4' energy: -112.587 flat angles C4'-P-C4' energy: -103.774 flat angles P-C4'-P energy: -83.585 tors. eta vs tors. theta energy: -140.197 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1782.053605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.053605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.096764 (E_RNA) where: Base-Base interactions energy: -1226.971 where: short stacking energy: -516.428 Base-Backbone interact. energy: -1.815 local terms energy: -554.311224 where: bonds (distance) C4'-P energy: -109.220 bonds (distance) P-C4' energy: -101.072 flat angles C4'-P-C4' energy: -123.242 flat angles P-C4'-P energy: -75.925 tors. eta vs tors. theta energy: -144.851 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1674.427401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.427401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.106859 (E_RNA) where: Base-Base interactions energy: -1158.799 where: short stacking energy: -486.429 Base-Backbone interact. energy: -2.617 local terms energy: -515.690972 where: bonds (distance) C4'-P energy: -97.542 bonds (distance) P-C4' energy: -102.407 flat angles C4'-P-C4' energy: -107.849 flat angles P-C4'-P energy: -73.861 tors. eta vs tors. theta energy: -134.032 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1639.479289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.479289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.590135 (E_RNA) where: Base-Base interactions energy: -1129.735 where: short stacking energy: -487.616 Base-Backbone interact. energy: -3.429 local terms energy: -510.426234 where: bonds (distance) C4'-P energy: -91.242 bonds (distance) P-C4' energy: -105.267 flat angles C4'-P-C4' energy: -101.246 flat angles P-C4'-P energy: -70.127 tors. eta vs tors. theta energy: -142.545 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1512.086555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.086555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.543378 (E_RNA) where: Base-Base interactions energy: -1044.809 where: short stacking energy: -417.720 Base-Backbone interact. energy: -1.400 local terms energy: -468.334162 where: bonds (distance) C4'-P energy: -85.973 bonds (distance) P-C4' energy: -104.594 flat angles C4'-P-C4' energy: -100.423 flat angles P-C4'-P energy: -61.838 tors. eta vs tors. theta energy: -115.505 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1509.980679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.980679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.015392 (E_RNA) where: Base-Base interactions energy: -1036.152 where: short stacking energy: -431.742 Base-Backbone interact. energy: -2.396 local terms energy: -473.466860 where: bonds (distance) C4'-P energy: -94.602 bonds (distance) P-C4' energy: -99.028 flat angles C4'-P-C4' energy: -100.488 flat angles P-C4'-P energy: -62.732 tors. eta vs tors. theta energy: -116.618 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1392.235189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.235189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.625666 (E_RNA) where: Base-Base interactions energy: -987.299 where: short stacking energy: -376.558 Base-Backbone interact. energy: 9.780 local terms energy: -428.106853 where: bonds (distance) C4'-P energy: -89.450 bonds (distance) P-C4' energy: -89.069 flat angles C4'-P-C4' energy: -98.430 flat angles P-C4'-P energy: -55.983 tors. eta vs tors. theta energy: -95.175 Dist. restrs. and SS energy: 13.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1322.217654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.217654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.880933 (E_RNA) where: Base-Base interactions energy: -908.991 where: short stacking energy: -354.110 Base-Backbone interact. energy: -0.842 local terms energy: -423.047670 where: bonds (distance) C4'-P energy: -82.124 bonds (distance) P-C4' energy: -85.790 flat angles C4'-P-C4' energy: -99.500 flat angles P-C4'-P energy: -60.570 tors. eta vs tors. theta energy: -95.064 Dist. restrs. and SS energy: 10.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1314.311880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.311880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.899102 (E_RNA) where: Base-Base interactions energy: -955.606 where: short stacking energy: -375.252 Base-Backbone interact. energy: 3.763 local terms energy: -367.055749 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -88.126 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -68.585 tors. eta vs tors. theta energy: -92.063 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1210.121560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.121560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.139570 (E_RNA) where: Base-Base interactions energy: -852.854 where: short stacking energy: -330.886 Base-Backbone interact. energy: 6.204 local terms energy: -376.489619 where: bonds (distance) C4'-P energy: -90.266 bonds (distance) P-C4' energy: -79.758 flat angles C4'-P-C4' energy: -89.210 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -73.119 Dist. restrs. and SS energy: 13.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1808.562619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.562619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.737504 (E_RNA) where: Base-Base interactions energy: -1266.209 where: short stacking energy: -520.890 Base-Backbone interact. energy: -1.863 local terms energy: -541.665337 where: bonds (distance) C4'-P energy: -103.383 bonds (distance) P-C4' energy: -97.335 flat angles C4'-P-C4' energy: -115.063 flat angles P-C4'-P energy: -75.438 tors. eta vs tors. theta energy: -150.446 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1750.271495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.271495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.858564 (E_RNA) where: Base-Base interactions energy: -1213.512 where: short stacking energy: -502.719 Base-Backbone interact. energy: -2.904 local terms energy: -536.443000 where: bonds (distance) C4'-P energy: -105.561 bonds (distance) P-C4' energy: -103.394 flat angles C4'-P-C4' energy: -112.622 flat angles P-C4'-P energy: -73.980 tors. eta vs tors. theta energy: -140.885 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1695.953470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.953470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.169531 (E_RNA) where: Base-Base interactions energy: -1145.875 where: short stacking energy: -497.223 Base-Backbone interact. energy: -4.739 local terms energy: -550.555387 where: bonds (distance) C4'-P energy: -110.676 bonds (distance) P-C4' energy: -101.246 flat angles C4'-P-C4' energy: -122.740 flat angles P-C4'-P energy: -75.056 tors. eta vs tors. theta energy: -140.838 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1598.956690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.956690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.191294 (E_RNA) where: Base-Base interactions energy: -1109.264 where: short stacking energy: -447.206 Base-Backbone interact. energy: -3.138 local terms energy: -488.788938 where: bonds (distance) C4'-P energy: -102.354 bonds (distance) P-C4' energy: -95.614 flat angles C4'-P-C4' energy: -108.118 flat angles P-C4'-P energy: -60.957 tors. eta vs tors. theta energy: -121.746 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1587.282253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.282253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.408781 (E_RNA) where: Base-Base interactions energy: -1085.681 where: short stacking energy: -459.916 Base-Backbone interact. energy: 1.517 local terms energy: -507.245530 where: bonds (distance) C4'-P energy: -99.397 bonds (distance) P-C4' energy: -101.821 flat angles C4'-P-C4' energy: -104.462 flat angles P-C4'-P energy: -68.924 tors. eta vs tors. theta energy: -132.641 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1490.623056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.623056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.367665 (E_RNA) where: Base-Base interactions energy: -1018.747 where: short stacking energy: -423.248 Base-Backbone interact. energy: -3.172 local terms energy: -473.448867 where: bonds (distance) C4'-P energy: -92.760 bonds (distance) P-C4' energy: -87.733 flat angles C4'-P-C4' energy: -103.144 flat angles P-C4'-P energy: -63.938 tors. eta vs tors. theta energy: -125.875 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1385.606070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.606070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.872493 (E_RNA) where: Base-Base interactions energy: -985.306 where: short stacking energy: -388.371 Base-Backbone interact. energy: -3.509 local terms energy: -408.056892 where: bonds (distance) C4'-P energy: -82.681 bonds (distance) P-C4' energy: -70.781 flat angles C4'-P-C4' energy: -93.097 flat angles P-C4'-P energy: -59.343 tors. eta vs tors. theta energy: -102.156 Dist. restrs. and SS energy: 11.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1280.516987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.516987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.509167 (E_RNA) where: Base-Base interactions energy: -869.961 where: short stacking energy: -351.761 Base-Backbone interact. energy: 0.388 local terms energy: -419.936291 where: bonds (distance) C4'-P energy: -80.706 bonds (distance) P-C4' energy: -92.132 flat angles C4'-P-C4' energy: -99.087 flat angles P-C4'-P energy: -60.498 tors. eta vs tors. theta energy: -87.513 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1352.905539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.905539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.627866 (E_RNA) where: Base-Base interactions energy: -939.192 where: short stacking energy: -362.659 Base-Backbone interact. energy: -1.426 local terms energy: -419.010105 where: bonds (distance) C4'-P energy: -83.900 bonds (distance) P-C4' energy: -93.325 flat angles C4'-P-C4' energy: -87.735 flat angles P-C4'-P energy: -55.333 tors. eta vs tors. theta energy: -98.717 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1224.206941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.206941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.626299 (E_RNA) where: Base-Base interactions energy: -885.585 where: short stacking energy: -322.131 Base-Backbone interact. energy: 0.520 local terms energy: -350.561444 where: bonds (distance) C4'-P energy: -77.453 bonds (distance) P-C4' energy: -87.286 flat angles C4'-P-C4' energy: -59.991 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -76.015 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1835.144508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.144508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.878297 (E_RNA) where: Base-Base interactions energy: -1276.228 where: short stacking energy: -537.229 Base-Backbone interact. energy: -1.353 local terms energy: -558.297112 where: bonds (distance) C4'-P energy: -110.333 bonds (distance) P-C4' energy: -97.755 flat angles C4'-P-C4' energy: -123.485 flat angles P-C4'-P energy: -76.328 tors. eta vs tors. theta energy: -150.395 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1787.478749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.478749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.338291 (E_RNA) where: Base-Base interactions energy: -1238.214 where: short stacking energy: -492.408 Base-Backbone interact. energy: 0.809 local terms energy: -552.933049 where: bonds (distance) C4'-P energy: -102.902 bonds (distance) P-C4' energy: -106.943 flat angles C4'-P-C4' energy: -115.891 flat angles P-C4'-P energy: -86.874 tors. eta vs tors. theta energy: -140.323 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1655.504868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.504868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.928918 (E_RNA) where: Base-Base interactions energy: -1152.956 where: short stacking energy: -476.371 Base-Backbone interact. energy: 3.121 local terms energy: -508.093506 where: bonds (distance) C4'-P energy: -107.864 bonds (distance) P-C4' energy: -106.295 flat angles C4'-P-C4' energy: -104.206 flat angles P-C4'-P energy: -68.381 tors. eta vs tors. theta energy: -121.348 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1673.912570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.912570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.713036 (E_RNA) where: Base-Base interactions energy: -1131.145 where: short stacking energy: -469.956 Base-Backbone interact. energy: -2.681 local terms energy: -543.886682 where: bonds (distance) C4'-P energy: -111.407 bonds (distance) P-C4' energy: -102.115 flat angles C4'-P-C4' energy: -114.105 flat angles P-C4'-P energy: -74.474 tors. eta vs tors. theta energy: -141.785 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1544.335178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.335178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.461726 (E_RNA) where: Base-Base interactions energy: -1065.716 where: short stacking energy: -442.801 Base-Backbone interact. energy: -0.616 local terms energy: -483.129480 where: bonds (distance) C4'-P energy: -91.927 bonds (distance) P-C4' energy: -96.676 flat angles C4'-P-C4' energy: -96.111 flat angles P-C4'-P energy: -73.846 tors. eta vs tors. theta energy: -124.569 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1448.426319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.426319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.127671 (E_RNA) where: Base-Base interactions energy: -1010.297 where: short stacking energy: -422.452 Base-Backbone interact. energy: -3.114 local terms energy: -439.716752 where: bonds (distance) C4'-P energy: -92.001 bonds (distance) P-C4' energy: -90.522 flat angles C4'-P-C4' energy: -94.456 flat angles P-C4'-P energy: -59.063 tors. eta vs tors. theta energy: -103.675 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1402.976589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.976589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.313836 (E_RNA) where: Base-Base interactions energy: -990.167 where: short stacking energy: -381.161 Base-Backbone interact. energy: -2.720 local terms energy: -416.427241 where: bonds (distance) C4'-P energy: -78.325 bonds (distance) P-C4' energy: -96.802 flat angles C4'-P-C4' energy: -93.344 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -95.417 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1351.052859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.052859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.575704 (E_RNA) where: Base-Base interactions energy: -943.986 where: short stacking energy: -376.364 Base-Backbone interact. energy: -1.591 local terms energy: -407.998420 where: bonds (distance) C4'-P energy: -90.780 bonds (distance) P-C4' energy: -86.480 flat angles C4'-P-C4' energy: -84.002 flat angles P-C4'-P energy: -47.288 tors. eta vs tors. theta energy: -99.448 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1263.238932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.238932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.913340 (E_RNA) where: Base-Base interactions energy: -895.297 where: short stacking energy: -341.252 Base-Backbone interact. energy: -1.604 local terms energy: -377.013046 where: bonds (distance) C4'-P energy: -74.167 bonds (distance) P-C4' energy: -83.993 flat angles C4'-P-C4' energy: -94.208 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -81.944 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1143.123594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.123594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.407107 (E_RNA) where: Base-Base interactions energy: -828.059 where: short stacking energy: -316.802 Base-Backbone interact. energy: 4.589 local terms energy: -335.936642 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -90.007 flat angles C4'-P-C4' energy: -80.502 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -68.450 Dist. restrs. and SS energy: 16.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1819.045569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.045569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.142168 (E_RNA) where: Base-Base interactions energy: -1273.549 where: short stacking energy: -533.963 Base-Backbone interact. energy: -3.883 local terms energy: -542.709989 where: bonds (distance) C4'-P energy: -105.672 bonds (distance) P-C4' energy: -99.241 flat angles C4'-P-C4' energy: -104.827 flat angles P-C4'-P energy: -77.468 tors. eta vs tors. theta energy: -155.501 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1764.835287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.835287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.493493 (E_RNA) where: Base-Base interactions energy: -1225.872 where: short stacking energy: -496.659 Base-Backbone interact. energy: 0.196 local terms energy: -542.817118 where: bonds (distance) C4'-P energy: -104.889 bonds (distance) P-C4' energy: -96.918 flat angles C4'-P-C4' energy: -111.769 flat angles P-C4'-P energy: -89.869 tors. eta vs tors. theta energy: -139.372 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1673.947050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.947050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.961866 (E_RNA) where: Base-Base interactions energy: -1167.280 where: short stacking energy: -489.227 Base-Backbone interact. energy: -4.252 local terms energy: -504.429805 where: bonds (distance) C4'-P energy: -100.151 bonds (distance) P-C4' energy: -92.755 flat angles C4'-P-C4' energy: -104.898 flat angles P-C4'-P energy: -73.646 tors. eta vs tors. theta energy: -132.979 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1626.546937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.546937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.417302 (E_RNA) where: Base-Base interactions energy: -1134.579 where: short stacking energy: -472.303 Base-Backbone interact. energy: -4.127 local terms energy: -491.711093 where: bonds (distance) C4'-P energy: -79.331 bonds (distance) P-C4' energy: -96.191 flat angles C4'-P-C4' energy: -103.609 flat angles P-C4'-P energy: -70.485 tors. eta vs tors. theta energy: -142.094 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1550.057416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.057416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.753770 (E_RNA) where: Base-Base interactions energy: -1072.163 where: short stacking energy: -438.924 Base-Backbone interact. energy: -4.469 local terms energy: -477.121526 where: bonds (distance) C4'-P energy: -86.740 bonds (distance) P-C4' energy: -92.865 flat angles C4'-P-C4' energy: -104.796 flat angles P-C4'-P energy: -71.997 tors. eta vs tors. theta energy: -120.725 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1447.431929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.431929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.544466 (E_RNA) where: Base-Base interactions energy: -983.645 where: short stacking energy: -427.434 Base-Backbone interact. energy: -0.434 local terms energy: -468.465364 where: bonds (distance) C4'-P energy: -89.717 bonds (distance) P-C4' energy: -79.303 flat angles C4'-P-C4' energy: -111.955 flat angles P-C4'-P energy: -69.023 tors. eta vs tors. theta energy: -118.467 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1428.333964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.333964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.696028 (E_RNA) where: Base-Base interactions energy: -1005.948 where: short stacking energy: -393.381 Base-Backbone interact. energy: -0.055 local terms energy: -425.692800 where: bonds (distance) C4'-P energy: -91.885 bonds (distance) P-C4' energy: -77.361 flat angles C4'-P-C4' energy: -100.230 flat angles P-C4'-P energy: -62.527 tors. eta vs tors. theta energy: -93.689 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1361.464330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.464330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.942218 (E_RNA) where: Base-Base interactions energy: -958.548 where: short stacking energy: -384.594 Base-Backbone interact. energy: -0.591 local terms energy: -404.802561 where: bonds (distance) C4'-P energy: -70.554 bonds (distance) P-C4' energy: -79.959 flat angles C4'-P-C4' energy: -99.826 flat angles P-C4'-P energy: -64.000 tors. eta vs tors. theta energy: -90.465 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1285.516289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.516289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.401550 (E_RNA) where: Base-Base interactions energy: -901.646 where: short stacking energy: -392.488 Base-Backbone interact. energy: -1.147 local terms energy: -395.609010 where: bonds (distance) C4'-P energy: -97.784 bonds (distance) P-C4' energy: -83.538 flat angles C4'-P-C4' energy: -80.943 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -89.969 Dist. restrs. and SS energy: 12.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1177.625000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.625000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.313697 (E_RNA) where: Base-Base interactions energy: -810.910 where: short stacking energy: -325.699 Base-Backbone interact. energy: 1.933 local terms energy: -385.336766 where: bonds (distance) C4'-P energy: -73.222 bonds (distance) P-C4' energy: -99.869 flat angles C4'-P-C4' energy: -93.654 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -75.158 Dist. restrs. and SS energy: 16.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1806.774140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.774140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.006383 (E_RNA) where: Base-Base interactions energy: -1260.137 where: short stacking energy: -531.473 Base-Backbone interact. energy: -2.560 local terms energy: -545.309389 where: bonds (distance) C4'-P energy: -91.448 bonds (distance) P-C4' energy: -95.633 flat angles C4'-P-C4' energy: -113.011 flat angles P-C4'-P energy: -84.163 tors. eta vs tors. theta energy: -161.055 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1730.858246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.858246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.970718 (E_RNA) where: Base-Base interactions energy: -1183.345 where: short stacking energy: -476.291 Base-Backbone interact. energy: -2.731 local terms energy: -547.894692 where: bonds (distance) C4'-P energy: -97.051 bonds (distance) P-C4' energy: -105.618 flat angles C4'-P-C4' energy: -111.896 flat angles P-C4'-P energy: -90.914 tors. eta vs tors. theta energy: -142.416 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1690.201736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.201736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.475124 (E_RNA) where: Base-Base interactions energy: -1180.708 where: short stacking energy: -512.796 Base-Backbone interact. energy: -2.363 local terms energy: -510.403797 where: bonds (distance) C4'-P energy: -82.946 bonds (distance) P-C4' energy: -100.550 flat angles C4'-P-C4' energy: -115.613 flat angles P-C4'-P energy: -70.456 tors. eta vs tors. theta energy: -140.839 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1649.607388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.607388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.272685 (E_RNA) where: Base-Base interactions energy: -1148.605 where: short stacking energy: -468.375 Base-Backbone interact. energy: -0.051 local terms energy: -505.617087 where: bonds (distance) C4'-P energy: -95.277 bonds (distance) P-C4' energy: -98.319 flat angles C4'-P-C4' energy: -108.610 flat angles P-C4'-P energy: -65.796 tors. eta vs tors. theta energy: -137.615 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1560.656558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.656558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.215017 (E_RNA) where: Base-Base interactions energy: -1067.078 where: short stacking energy: -463.461 Base-Backbone interact. energy: -2.727 local terms energy: -498.410093 where: bonds (distance) C4'-P energy: -96.376 bonds (distance) P-C4' energy: -104.070 flat angles C4'-P-C4' energy: -113.615 flat angles P-C4'-P energy: -54.660 tors. eta vs tors. theta energy: -129.689 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1485.307984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.307984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.129078 (E_RNA) where: Base-Base interactions energy: -1037.844 where: short stacking energy: -416.677 Base-Backbone interact. energy: -0.836 local terms energy: -449.449413 where: bonds (distance) C4'-P energy: -87.883 bonds (distance) P-C4' energy: -91.652 flat angles C4'-P-C4' energy: -104.434 flat angles P-C4'-P energy: -58.632 tors. eta vs tors. theta energy: -106.849 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1379.733524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.733524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.773160 (E_RNA) where: Base-Base interactions energy: -958.159 where: short stacking energy: -374.094 Base-Backbone interact. energy: -2.429 local terms energy: -424.185280 where: bonds (distance) C4'-P energy: -83.066 bonds (distance) P-C4' energy: -89.656 flat angles C4'-P-C4' energy: -104.070 flat angles P-C4'-P energy: -57.657 tors. eta vs tors. theta energy: -89.736 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1393.152353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.152353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.340333 (E_RNA) where: Base-Base interactions energy: -981.012 where: short stacking energy: -387.521 Base-Backbone interact. energy: 2.254 local terms energy: -416.582729 where: bonds (distance) C4'-P energy: -71.445 bonds (distance) P-C4' energy: -86.982 flat angles C4'-P-C4' energy: -90.973 flat angles P-C4'-P energy: -59.816 tors. eta vs tors. theta energy: -107.368 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1301.492375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.492375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.126402 (E_RNA) where: Base-Base interactions energy: -910.390 where: short stacking energy: -354.235 Base-Backbone interact. energy: 6.456 local terms energy: -406.192444 where: bonds (distance) C4'-P energy: -82.885 bonds (distance) P-C4' energy: -94.664 flat angles C4'-P-C4' energy: -79.436 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -94.409 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1167.978959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.978959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.482483 (E_RNA) where: Base-Base interactions energy: -813.306 where: short stacking energy: -311.470 Base-Backbone interact. energy: -3.738 local terms energy: -361.438339 where: bonds (distance) C4'-P energy: -77.482 bonds (distance) P-C4' energy: -88.141 flat angles C4'-P-C4' energy: -90.131 flat angles P-C4'-P energy: -50.568 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1814.757174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.757174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.961948 (E_RNA) where: Base-Base interactions energy: -1253.326 where: short stacking energy: -530.514 Base-Backbone interact. energy: -0.524 local terms energy: -562.111834 where: bonds (distance) C4'-P energy: -103.523 bonds (distance) P-C4' energy: -107.772 flat angles C4'-P-C4' energy: -119.296 flat angles P-C4'-P energy: -72.954 tors. eta vs tors. theta energy: -158.567 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1731.737096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.737096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.350354 (E_RNA) where: Base-Base interactions energy: -1202.654 where: short stacking energy: -497.964 Base-Backbone interact. energy: 1.338 local terms energy: -533.035148 where: bonds (distance) C4'-P energy: -102.789 bonds (distance) P-C4' energy: -102.823 flat angles C4'-P-C4' energy: -107.521 flat angles P-C4'-P energy: -78.830 tors. eta vs tors. theta energy: -141.073 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1687.813332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.813332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.457801 (E_RNA) where: Base-Base interactions energy: -1158.533 where: short stacking energy: -479.091 Base-Backbone interact. energy: -1.457 local terms energy: -532.467457 where: bonds (distance) C4'-P energy: -103.645 bonds (distance) P-C4' energy: -95.766 flat angles C4'-P-C4' energy: -113.510 flat angles P-C4'-P energy: -76.685 tors. eta vs tors. theta energy: -142.861 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1597.241225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.241225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.700382 (E_RNA) where: Base-Base interactions energy: -1142.845 where: short stacking energy: -475.303 Base-Backbone interact. energy: -0.185 local terms energy: -456.670069 where: bonds (distance) C4'-P energy: -67.816 bonds (distance) P-C4' energy: -93.944 flat angles C4'-P-C4' energy: -99.689 flat angles P-C4'-P energy: -71.078 tors. eta vs tors. theta energy: -124.144 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1546.458267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.458267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.041392 (E_RNA) where: Base-Base interactions energy: -1061.330 where: short stacking energy: -456.719 Base-Backbone interact. energy: -3.005 local terms energy: -493.707180 where: bonds (distance) C4'-P energy: -98.145 bonds (distance) P-C4' energy: -94.832 flat angles C4'-P-C4' energy: -105.333 flat angles P-C4'-P energy: -72.915 tors. eta vs tors. theta energy: -122.482 Dist. restrs. and SS energy: 11.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1426.301443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.301443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.640778 (E_RNA) where: Base-Base interactions energy: -1010.715 where: short stacking energy: -389.709 Base-Backbone interact. energy: -0.071 local terms energy: -421.854813 where: bonds (distance) C4'-P energy: -85.848 bonds (distance) P-C4' energy: -76.444 flat angles C4'-P-C4' energy: -94.134 flat angles P-C4'-P energy: -68.227 tors. eta vs tors. theta energy: -97.202 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1410.214331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.214331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.691088 (E_RNA) where: Base-Base interactions energy: -990.231 where: short stacking energy: -388.246 Base-Backbone interact. energy: 0.511 local terms energy: -422.971583 where: bonds (distance) C4'-P energy: -77.328 bonds (distance) P-C4' energy: -91.622 flat angles C4'-P-C4' energy: -95.279 flat angles P-C4'-P energy: -55.969 tors. eta vs tors. theta energy: -102.774 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1363.200024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.200024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.968873 (E_RNA) where: Base-Base interactions energy: -959.993 where: short stacking energy: -372.659 Base-Backbone interact. energy: -1.675 local terms energy: -406.300171 where: bonds (distance) C4'-P energy: -71.523 bonds (distance) P-C4' energy: -101.289 flat angles C4'-P-C4' energy: -89.817 flat angles P-C4'-P energy: -53.197 tors. eta vs tors. theta energy: -90.474 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1247.869835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.869835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.590238 (E_RNA) where: Base-Base interactions energy: -847.458 where: short stacking energy: -328.522 Base-Backbone interact. energy: 3.302 local terms energy: -421.434416 where: bonds (distance) C4'-P energy: -78.123 bonds (distance) P-C4' energy: -88.636 flat angles C4'-P-C4' energy: -100.571 flat angles P-C4'-P energy: -58.749 tors. eta vs tors. theta energy: -95.356 Dist. restrs. and SS energy: 17.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1110.962140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.962140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.479011 (E_RNA) where: Base-Base interactions energy: -783.543 where: short stacking energy: -308.902 Base-Backbone interact. energy: -3.277 local terms energy: -334.658568 where: bonds (distance) C4'-P energy: -82.240 bonds (distance) P-C4' energy: -86.529 flat angles C4'-P-C4' energy: -79.625 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -54.342 Dist. restrs. and SS energy: 10.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Hovlinc-2338dbb0_01 ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1830.978749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.978749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.111642 (E_RNA) where: Base-Base interactions energy: -1266.730 where: short stacking energy: -529.146 Base-Backbone interact. energy: 0.730 local terms energy: -566.112042 where: bonds (distance) C4'-P energy: -96.874 bonds (distance) P-C4' energy: -109.991 flat angles C4'-P-C4' energy: -117.281 flat angles P-C4'-P energy: -85.079 tors. eta vs tors. theta energy: -156.887 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1747.123555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.123555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.796390 (E_RNA) where: Base-Base interactions energy: -1220.847 where: short stacking energy: -491.567 Base-Backbone interact. energy: 2.455 local terms energy: -530.404675 where: bonds (distance) C4'-P energy: -89.171 bonds (distance) P-C4' energy: -108.505 flat angles C4'-P-C4' energy: -118.511 flat angles P-C4'-P energy: -64.175 tors. eta vs tors. theta energy: -150.042 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1691.580257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.580257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.241856 (E_RNA) where: Base-Base interactions energy: -1168.960 where: short stacking energy: -462.779 Base-Backbone interact. energy: -2.734 local terms energy: -523.548217 where: bonds (distance) C4'-P energy: -97.346 bonds (distance) P-C4' energy: -93.297 flat angles C4'-P-C4' energy: -116.688 flat angles P-C4'-P energy: -72.611 tors. eta vs tors. theta energy: -143.607 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1637.821960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.821960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.939057 (E_RNA) where: Base-Base interactions energy: -1152.207 where: short stacking energy: -459.963 Base-Backbone interact. energy: 0.297 local terms energy: -487.028287 where: bonds (distance) C4'-P energy: -91.615 bonds (distance) P-C4' energy: -103.246 flat angles C4'-P-C4' energy: -97.589 flat angles P-C4'-P energy: -70.609 tors. eta vs tors. theta energy: -123.969 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1536.302949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.302949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.110202 (E_RNA) where: Base-Base interactions energy: -1068.131 where: short stacking energy: -442.108 Base-Backbone interact. energy: -2.139 local terms energy: -468.840173 where: bonds (distance) C4'-P energy: -88.106 bonds (distance) P-C4' energy: -93.335 flat angles C4'-P-C4' energy: -99.090 flat angles P-C4'-P energy: -66.396 tors. eta vs tors. theta energy: -121.913 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1458.647392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.647392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.201283 (E_RNA) where: Base-Base interactions energy: -1011.449 where: short stacking energy: -387.644 Base-Backbone interact. energy: 3.250 local terms energy: -457.001794 where: bonds (distance) C4'-P energy: -92.216 bonds (distance) P-C4' energy: -97.737 flat angles C4'-P-C4' energy: -104.844 flat angles P-C4'-P energy: -66.414 tors. eta vs tors. theta energy: -95.791 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1432.458216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.458216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.625076 (E_RNA) where: Base-Base interactions energy: -998.843 where: short stacking energy: -399.940 Base-Backbone interact. energy: 5.353 local terms energy: -440.134603 where: bonds (distance) C4'-P energy: -80.122 bonds (distance) P-C4' energy: -86.450 flat angles C4'-P-C4' energy: -93.781 flat angles P-C4'-P energy: -68.364 tors. eta vs tors. theta energy: -111.418 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1293.563694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.563694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.656702 (E_RNA) where: Base-Base interactions energy: -895.096 where: short stacking energy: -363.605 Base-Backbone interact. energy: 4.433 local terms energy: -408.993089 where: bonds (distance) C4'-P energy: -90.710 bonds (distance) P-C4' energy: -80.151 flat angles C4'-P-C4' energy: -90.600 flat angles P-C4'-P energy: -53.837 tors. eta vs tors. theta energy: -93.695 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1277.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.761650 (E_RNA) where: Base-Base interactions energy: -885.711 where: short stacking energy: -367.517 Base-Backbone interact. energy: -2.305 local terms energy: -398.745034 where: bonds (distance) C4'-P energy: -90.082 bonds (distance) P-C4' energy: -80.433 flat angles C4'-P-C4' energy: -96.532 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -87.856 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1171.094153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.094153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.055792 (E_RNA) where: Base-Base interactions energy: -829.081 where: short stacking energy: -303.854 Base-Backbone interact. energy: 1.228 local terms energy: -364.202473 where: bonds (distance) C4'-P energy: -84.219 bonds (distance) P-C4' energy: -89.603 flat angles C4'-P-C4' energy: -86.817 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: 20.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1822.886979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.886979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.439632 (E_RNA) where: Base-Base interactions energy: -1256.071 where: short stacking energy: -512.532 Base-Backbone interact. energy: -3.696 local terms energy: -563.672958 where: bonds (distance) C4'-P energy: -112.801 bonds (distance) P-C4' energy: -102.087 flat angles C4'-P-C4' energy: -121.354 flat angles P-C4'-P energy: -80.603 tors. eta vs tors. theta energy: -146.828 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1746.810503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.810503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.994565 (E_RNA) where: Base-Base interactions energy: -1236.500 where: short stacking energy: -517.988 Base-Backbone interact. energy: -2.461 local terms energy: -509.033335 where: bonds (distance) C4'-P energy: -96.518 bonds (distance) P-C4' energy: -84.828 flat angles C4'-P-C4' energy: -103.936 flat angles P-C4'-P energy: -69.528 tors. eta vs tors. theta energy: -154.223 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1729.721743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.721743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.164821 (E_RNA) where: Base-Base interactions energy: -1190.208 where: short stacking energy: -489.161 Base-Backbone interact. energy: -1.034 local terms energy: -542.922653 where: bonds (distance) C4'-P energy: -107.831 bonds (distance) P-C4' energy: -100.713 flat angles C4'-P-C4' energy: -121.086 flat angles P-C4'-P energy: -72.816 tors. eta vs tors. theta energy: -140.477 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1619.422681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.422681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.918558 (E_RNA) where: Base-Base interactions energy: -1127.285 where: short stacking energy: -465.368 Base-Backbone interact. energy: -0.097 local terms energy: -498.536543 where: bonds (distance) C4'-P energy: -100.936 bonds (distance) P-C4' energy: -103.282 flat angles C4'-P-C4' energy: -112.679 flat angles P-C4'-P energy: -63.039 tors. eta vs tors. theta energy: -118.601 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1568.037004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.037004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.707049 (E_RNA) where: Base-Base interactions energy: -1078.799 where: short stacking energy: -439.595 Base-Backbone interact. energy: -2.771 local terms energy: -488.137302 where: bonds (distance) C4'-P energy: -91.654 bonds (distance) P-C4' energy: -93.940 flat angles C4'-P-C4' energy: -109.696 flat angles P-C4'-P energy: -66.266 tors. eta vs tors. theta energy: -126.582 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1410.536837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.536837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.793284 (E_RNA) where: Base-Base interactions energy: -981.409 where: short stacking energy: -413.319 Base-Backbone interact. energy: 0.713 local terms energy: -434.097678 where: bonds (distance) C4'-P energy: -82.518 bonds (distance) P-C4' energy: -92.737 flat angles C4'-P-C4' energy: -90.058 flat angles P-C4'-P energy: -65.830 tors. eta vs tors. theta energy: -102.955 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1425.977207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.977207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.273707 (E_RNA) where: Base-Base interactions energy: -980.642 where: short stacking energy: -410.543 Base-Backbone interact. energy: -2.937 local terms energy: -450.694865 where: bonds (distance) C4'-P energy: -91.466 bonds (distance) P-C4' energy: -90.279 flat angles C4'-P-C4' energy: -96.675 flat angles P-C4'-P energy: -57.817 tors. eta vs tors. theta energy: -114.458 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1325.737778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.737778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.437957 (E_RNA) where: Base-Base interactions energy: -883.444 where: short stacking energy: -369.019 Base-Backbone interact. energy: -0.153 local terms energy: -445.840819 where: bonds (distance) C4'-P energy: -89.008 bonds (distance) P-C4' energy: -98.021 flat angles C4'-P-C4' energy: -93.533 flat angles P-C4'-P energy: -68.333 tors. eta vs tors. theta energy: -96.946 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1266.355069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.355069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.137756 (E_RNA) where: Base-Base interactions energy: -867.463 where: short stacking energy: -364.047 Base-Backbone interact. energy: -4.598 local terms energy: -409.076809 where: bonds (distance) C4'-P energy: -94.854 bonds (distance) P-C4' energy: -87.644 flat angles C4'-P-C4' energy: -88.821 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -96.347 Dist. restrs. and SS energy: 14.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1168.400530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.400530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.957341 (E_RNA) where: Base-Base interactions energy: -816.460 where: short stacking energy: -290.565 Base-Backbone interact. energy: -1.055 local terms energy: -361.441960 where: bonds (distance) C4'-P energy: -82.977 bonds (distance) P-C4' energy: -100.269 flat angles C4'-P-C4' energy: -67.723 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: 10.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1813.977762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.977762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.692412 (E_RNA) where: Base-Base interactions energy: -1258.742 where: short stacking energy: -526.942 Base-Backbone interact. energy: -0.931 local terms energy: -555.018657 where: bonds (distance) C4'-P energy: -90.780 bonds (distance) P-C4' energy: -113.479 flat angles C4'-P-C4' energy: -121.459 flat angles P-C4'-P energy: -77.939 tors. eta vs tors. theta energy: -151.362 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1746.164838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.164838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.957968 (E_RNA) where: Base-Base interactions energy: -1205.091 where: short stacking energy: -490.106 Base-Backbone interact. energy: -4.105 local terms energy: -538.761603 where: bonds (distance) C4'-P energy: -100.184 bonds (distance) P-C4' energy: -103.768 flat angles C4'-P-C4' energy: -118.949 flat angles P-C4'-P energy: -68.243 tors. eta vs tors. theta energy: -147.618 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1702.756395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.756395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.854892 (E_RNA) where: Base-Base interactions energy: -1182.187 where: short stacking energy: -459.167 Base-Backbone interact. energy: -2.834 local terms energy: -522.834760 where: bonds (distance) C4'-P energy: -98.309 bonds (distance) P-C4' energy: -96.066 flat angles C4'-P-C4' energy: -109.212 flat angles P-C4'-P energy: -78.022 tors. eta vs tors. theta energy: -141.225 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1636.920522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.920522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.388957 (E_RNA) where: Base-Base interactions energy: -1150.405 where: short stacking energy: -462.003 Base-Backbone interact. energy: 0.937 local terms energy: -488.921217 where: bonds (distance) C4'-P energy: -97.182 bonds (distance) P-C4' energy: -92.245 flat angles C4'-P-C4' energy: -99.218 flat angles P-C4'-P energy: -72.627 tors. eta vs tors. theta energy: -127.649 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1556.283436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.283436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.301335 (E_RNA) where: Base-Base interactions energy: -1067.826 where: short stacking energy: -451.537 Base-Backbone interact. energy: -2.783 local terms energy: -489.692618 where: bonds (distance) C4'-P energy: -89.171 bonds (distance) P-C4' energy: -96.837 flat angles C4'-P-C4' energy: -106.815 flat angles P-C4'-P energy: -66.435 tors. eta vs tors. theta energy: -130.435 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1487.719648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.719648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.379494 (E_RNA) where: Base-Base interactions energy: -1015.372 where: short stacking energy: -404.190 Base-Backbone interact. energy: -2.034 local terms energy: -471.974080 where: bonds (distance) C4'-P energy: -94.732 bonds (distance) P-C4' energy: -104.057 flat angles C4'-P-C4' energy: -86.811 flat angles P-C4'-P energy: -67.198 tors. eta vs tors. theta energy: -119.174 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1327.578582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.578582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.065330 (E_RNA) where: Base-Base interactions energy: -918.565 where: short stacking energy: -372.800 Base-Backbone interact. energy: 1.925 local terms energy: -422.424646 where: bonds (distance) C4'-P energy: -64.802 bonds (distance) P-C4' energy: -95.248 flat angles C4'-P-C4' energy: -107.027 flat angles P-C4'-P energy: -70.357 tors. eta vs tors. theta energy: -84.990 Dist. restrs. and SS energy: 11.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1353.806958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.806958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.857821 (E_RNA) where: Base-Base interactions energy: -937.791 where: short stacking energy: -395.914 Base-Backbone interact. energy: -0.361 local terms energy: -418.705699 where: bonds (distance) C4'-P energy: -77.625 bonds (distance) P-C4' energy: -76.913 flat angles C4'-P-C4' energy: -106.227 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -110.827 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1271.174005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.174005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.436434 (E_RNA) where: Base-Base interactions energy: -878.105 where: short stacking energy: -364.569 Base-Backbone interact. energy: -1.951 local terms energy: -402.380743 where: bonds (distance) C4'-P energy: -85.557 bonds (distance) P-C4' energy: -78.593 flat angles C4'-P-C4' energy: -90.052 flat angles P-C4'-P energy: -60.901 tors. eta vs tors. theta energy: -87.277 Dist. restrs. and SS energy: 11.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1189.876797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.876797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.864271 (E_RNA) where: Base-Base interactions energy: -844.668 where: short stacking energy: -319.936 Base-Backbone interact. energy: -3.396 local terms energy: -354.800376 where: bonds (distance) C4'-P energy: -78.605 bonds (distance) P-C4' energy: -90.906 flat angles C4'-P-C4' energy: -77.802 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -70.790 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1841.754849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.754849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.052636 (E_RNA) where: Base-Base interactions energy: -1279.063 where: short stacking energy: -543.574 Base-Backbone interact. energy: -0.039 local terms energy: -563.950469 where: bonds (distance) C4'-P energy: -98.776 bonds (distance) P-C4' energy: -102.321 flat angles C4'-P-C4' energy: -116.826 flat angles P-C4'-P energy: -81.770 tors. eta vs tors. theta energy: -164.257 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1749.984271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.984271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.957191 (E_RNA) where: Base-Base interactions energy: -1202.828 where: short stacking energy: -497.500 Base-Backbone interact. energy: -3.693 local terms energy: -547.435781 where: bonds (distance) C4'-P energy: -98.789 bonds (distance) P-C4' energy: -106.861 flat angles C4'-P-C4' energy: -116.950 flat angles P-C4'-P energy: -82.376 tors. eta vs tors. theta energy: -142.460 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1693.347181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.347181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.832899 (E_RNA) where: Base-Base interactions energy: -1182.548 where: short stacking energy: -483.823 Base-Backbone interact. energy: -3.878 local terms energy: -511.407281 where: bonds (distance) C4'-P energy: -80.592 bonds (distance) P-C4' energy: -106.842 flat angles C4'-P-C4' energy: -112.930 flat angles P-C4'-P energy: -71.318 tors. eta vs tors. theta energy: -139.726 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1638.319823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.319823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.328045 (E_RNA) where: Base-Base interactions energy: -1134.982 where: short stacking energy: -466.999 Base-Backbone interact. energy: -0.779 local terms energy: -505.566829 where: bonds (distance) C4'-P energy: -90.215 bonds (distance) P-C4' energy: -110.732 flat angles C4'-P-C4' energy: -118.086 flat angles P-C4'-P energy: -69.007 tors. eta vs tors. theta energy: -117.527 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1588.296297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.296297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.080431 (E_RNA) where: Base-Base interactions energy: -1103.867 where: short stacking energy: -443.386 Base-Backbone interact. energy: -4.775 local terms energy: -481.437903 where: bonds (distance) C4'-P energy: -97.613 bonds (distance) P-C4' energy: -88.952 flat angles C4'-P-C4' energy: -100.100 flat angles P-C4'-P energy: -65.602 tors. eta vs tors. theta energy: -129.171 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1451.208800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.208800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.394253 (E_RNA) where: Base-Base interactions energy: -1006.389 where: short stacking energy: -421.801 Base-Backbone interact. energy: 3.739 local terms energy: -450.745187 where: bonds (distance) C4'-P energy: -84.664 bonds (distance) P-C4' energy: -85.756 flat angles C4'-P-C4' energy: -98.877 flat angles P-C4'-P energy: -59.112 tors. eta vs tors. theta energy: -122.336 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1358.195391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.195391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.469615 (E_RNA) where: Base-Base interactions energy: -939.638 where: short stacking energy: -397.861 Base-Backbone interact. energy: -0.849 local terms energy: -421.982393 where: bonds (distance) C4'-P energy: -86.092 bonds (distance) P-C4' energy: -82.032 flat angles C4'-P-C4' energy: -90.855 flat angles P-C4'-P energy: -63.939 tors. eta vs tors. theta energy: -99.064 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1364.818733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.818733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.968247 (E_RNA) where: Base-Base interactions energy: -950.621 where: short stacking energy: -382.668 Base-Backbone interact. energy: 1.728 local terms energy: -424.075011 where: bonds (distance) C4'-P energy: -90.919 bonds (distance) P-C4' energy: -95.413 flat angles C4'-P-C4' energy: -85.396 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -110.349 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1278.792692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.792692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.969232 (E_RNA) where: Base-Base interactions energy: -853.897 where: short stacking energy: -355.378 Base-Backbone interact. energy: -5.285 local terms energy: -433.786629 where: bonds (distance) C4'-P energy: -78.519 bonds (distance) P-C4' energy: -88.934 flat angles C4'-P-C4' energy: -105.244 flat angles P-C4'-P energy: -66.978 tors. eta vs tors. theta energy: -94.112 Dist. restrs. and SS energy: 14.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1159.890821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.890821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.186796 (E_RNA) where: Base-Base interactions energy: -803.697 where: short stacking energy: -330.888 Base-Backbone interact. energy: 3.911 local terms energy: -380.400523 where: bonds (distance) C4'-P energy: -63.361 bonds (distance) P-C4' energy: -90.708 flat angles C4'-P-C4' energy: -84.914 flat angles P-C4'-P energy: -66.853 tors. eta vs tors. theta energy: -74.565 Dist. restrs. and SS energy: 20.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1861.102131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.102131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.381949 (E_RNA) where: Base-Base interactions energy: -1303.445 where: short stacking energy: -553.393 Base-Backbone interact. energy: 0.670 local terms energy: -559.606767 where: bonds (distance) C4'-P energy: -98.979 bonds (distance) P-C4' energy: -106.198 flat angles C4'-P-C4' energy: -113.367 flat angles P-C4'-P energy: -79.884 tors. eta vs tors. theta energy: -161.178 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1714.887332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.887332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.716124 (E_RNA) where: Base-Base interactions energy: -1179.493 where: short stacking energy: -481.014 Base-Backbone interact. energy: -0.653 local terms energy: -536.569439 where: bonds (distance) C4'-P energy: -98.169 bonds (distance) P-C4' energy: -104.588 flat angles C4'-P-C4' energy: -108.401 flat angles P-C4'-P energy: -81.375 tors. eta vs tors. theta energy: -144.035 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1655.627252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.627252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.688761 (E_RNA) where: Base-Base interactions energy: -1144.863 where: short stacking energy: -465.976 Base-Backbone interact. energy: -3.223 local terms energy: -510.603100 where: bonds (distance) C4'-P energy: -100.391 bonds (distance) P-C4' energy: -113.622 flat angles C4'-P-C4' energy: -104.699 flat angles P-C4'-P energy: -68.625 tors. eta vs tors. theta energy: -123.266 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1613.907976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.907976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.102539 (E_RNA) where: Base-Base interactions energy: -1104.899 where: short stacking energy: -436.331 Base-Backbone interact. energy: 0.479 local terms energy: -512.682166 where: bonds (distance) C4'-P energy: -98.143 bonds (distance) P-C4' energy: -88.576 flat angles C4'-P-C4' energy: -121.285 flat angles P-C4'-P energy: -73.942 tors. eta vs tors. theta energy: -130.736 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1570.733782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.733782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.705003 (E_RNA) where: Base-Base interactions energy: -1083.683 where: short stacking energy: -434.702 Base-Backbone interact. energy: 0.423 local terms energy: -491.445624 where: bonds (distance) C4'-P energy: -85.064 bonds (distance) P-C4' energy: -104.702 flat angles C4'-P-C4' energy: -110.409 flat angles P-C4'-P energy: -66.598 tors. eta vs tors. theta energy: -124.672 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1479.916585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.916585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.052377 (E_RNA) where: Base-Base interactions energy: -1045.085 where: short stacking energy: -418.432 Base-Backbone interact. energy: 4.261 local terms energy: -440.228532 where: bonds (distance) C4'-P energy: -78.100 bonds (distance) P-C4' energy: -83.139 flat angles C4'-P-C4' energy: -107.881 flat angles P-C4'-P energy: -69.918 tors. eta vs tors. theta energy: -101.191 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1387.210402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.210402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.469628 (E_RNA) where: Base-Base interactions energy: -936.441 where: short stacking energy: -359.836 Base-Backbone interact. energy: -1.439 local terms energy: -451.590005 where: bonds (distance) C4'-P energy: -98.291 bonds (distance) P-C4' energy: -97.735 flat angles C4'-P-C4' energy: -100.086 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -105.314 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1313.699372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.699372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.236882 (E_RNA) where: Base-Base interactions energy: -938.238 where: short stacking energy: -362.514 Base-Backbone interact. energy: -4.455 local terms energy: -381.543629 where: bonds (distance) C4'-P energy: -79.699 bonds (distance) P-C4' energy: -88.472 flat angles C4'-P-C4' energy: -78.942 flat angles P-C4'-P energy: -64.531 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1297.226358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.226358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.837000 (E_RNA) where: Base-Base interactions energy: -901.788 where: short stacking energy: -377.518 Base-Backbone interact. energy: 1.308 local terms energy: -404.356790 where: bonds (distance) C4'-P energy: -75.074 bonds (distance) P-C4' energy: -86.327 flat angles C4'-P-C4' energy: -88.452 flat angles P-C4'-P energy: -58.230 tors. eta vs tors. theta energy: -96.273 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1166.782461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.782461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.030957 (E_RNA) where: Base-Base interactions energy: -846.192 where: short stacking energy: -333.318 Base-Backbone interact. energy: 13.260 local terms energy: -357.099218 where: bonds (distance) C4'-P energy: -74.736 bonds (distance) P-C4' energy: -81.770 flat angles C4'-P-C4' energy: -80.151 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -75.639 Dist. restrs. and SS energy: 23.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1836.589954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.589954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.372487 (E_RNA) where: Base-Base interactions energy: -1271.814 where: short stacking energy: -517.498 Base-Backbone interact. energy: -7.367 local terms energy: -559.191905 where: bonds (distance) C4'-P energy: -113.094 bonds (distance) P-C4' energy: -104.985 flat angles C4'-P-C4' energy: -118.102 flat angles P-C4'-P energy: -74.215 tors. eta vs tors. theta energy: -148.795 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1756.554392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.554392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.974918 (E_RNA) where: Base-Base interactions energy: -1211.070 where: short stacking energy: -491.357 Base-Backbone interact. energy: -2.043 local terms energy: -546.861978 where: bonds (distance) C4'-P energy: -97.411 bonds (distance) P-C4' energy: -104.933 flat angles C4'-P-C4' energy: -118.105 flat angles P-C4'-P energy: -80.158 tors. eta vs tors. theta energy: -146.255 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1650.596263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.596263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.522666 (E_RNA) where: Base-Base interactions energy: -1160.970 where: short stacking energy: -470.334 Base-Backbone interact. energy: 2.382 local terms energy: -494.934552 where: bonds (distance) C4'-P energy: -88.278 bonds (distance) P-C4' energy: -104.952 flat angles C4'-P-C4' energy: -100.250 flat angles P-C4'-P energy: -69.370 tors. eta vs tors. theta energy: -132.086 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1606.223599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.223599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.376810 (E_RNA) where: Base-Base interactions energy: -1118.314 where: short stacking energy: -491.642 Base-Backbone interact. energy: 1.786 local terms energy: -492.849013 where: bonds (distance) C4'-P energy: -77.575 bonds (distance) P-C4' energy: -91.209 flat angles C4'-P-C4' energy: -112.805 flat angles P-C4'-P energy: -72.519 tors. eta vs tors. theta energy: -138.741 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1565.352444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.352444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.649056 (E_RNA) where: Base-Base interactions energy: -1082.959 where: short stacking energy: -428.953 Base-Backbone interact. energy: -2.747 local terms energy: -486.943511 where: bonds (distance) C4'-P energy: -94.440 bonds (distance) P-C4' energy: -101.282 flat angles C4'-P-C4' energy: -105.498 flat angles P-C4'-P energy: -67.049 tors. eta vs tors. theta energy: -118.674 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1487.509642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.509642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.030616 (E_RNA) where: Base-Base interactions energy: -1025.223 where: short stacking energy: -409.465 Base-Backbone interact. energy: 1.389 local terms energy: -465.196078 where: bonds (distance) C4'-P energy: -91.878 bonds (distance) P-C4' energy: -102.797 flat angles C4'-P-C4' energy: -100.528 flat angles P-C4'-P energy: -55.739 tors. eta vs tors. theta energy: -114.255 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1397.772371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.772371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.220001 (E_RNA) where: Base-Base interactions energy: -978.055 where: short stacking energy: -390.105 Base-Backbone interact. energy: 2.398 local terms energy: -427.563721 where: bonds (distance) C4'-P energy: -84.764 bonds (distance) P-C4' energy: -90.759 flat angles C4'-P-C4' energy: -90.769 flat angles P-C4'-P energy: -58.008 tors. eta vs tors. theta energy: -103.263 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1324.191922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.191922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.656701 (E_RNA) where: Base-Base interactions energy: -923.262 where: short stacking energy: -328.629 Base-Backbone interact. energy: -1.435 local terms energy: -407.959123 where: bonds (distance) C4'-P energy: -81.983 bonds (distance) P-C4' energy: -82.195 flat angles C4'-P-C4' energy: -96.524 flat angles P-C4'-P energy: -66.686 tors. eta vs tors. theta energy: -80.571 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1245.526360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.526360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.948119 (E_RNA) where: Base-Base interactions energy: -860.867 where: short stacking energy: -354.734 Base-Backbone interact. energy: -1.495 local terms energy: -401.585617 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -91.861 flat angles C4'-P-C4' energy: -104.134 flat angles P-C4'-P energy: -53.798 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: 18.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1195.511194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.511194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.547793 (E_RNA) where: Base-Base interactions energy: -856.816 where: short stacking energy: -347.962 Base-Backbone interact. energy: -4.738 local terms energy: -345.994052 where: bonds (distance) C4'-P energy: -61.431 bonds (distance) P-C4' energy: -84.238 flat angles C4'-P-C4' energy: -81.437 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -71.884 Dist. restrs. and SS energy: 12.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1813.132401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.132401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.561703 (E_RNA) where: Base-Base interactions energy: -1252.590 where: short stacking energy: -530.509 Base-Backbone interact. energy: -4.756 local terms energy: -557.216090 where: bonds (distance) C4'-P energy: -98.621 bonds (distance) P-C4' energy: -111.594 flat angles C4'-P-C4' energy: -127.344 flat angles P-C4'-P energy: -73.755 tors. eta vs tors. theta energy: -145.902 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1759.676154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.676154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.542227 (E_RNA) where: Base-Base interactions energy: -1222.423 where: short stacking energy: -525.726 Base-Backbone interact. energy: -0.010 local terms energy: -539.109038 where: bonds (distance) C4'-P energy: -111.406 bonds (distance) P-C4' energy: -108.745 flat angles C4'-P-C4' energy: -118.953 flat angles P-C4'-P energy: -55.242 tors. eta vs tors. theta energy: -144.762 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1679.903828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.903828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.495745 (E_RNA) where: Base-Base interactions energy: -1164.360 where: short stacking energy: -475.254 Base-Backbone interact. energy: -2.789 local terms energy: -519.347141 where: bonds (distance) C4'-P energy: -98.191 bonds (distance) P-C4' energy: -97.033 flat angles C4'-P-C4' energy: -110.374 flat angles P-C4'-P energy: -73.543 tors. eta vs tors. theta energy: -140.206 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1647.196182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.196182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.022925 (E_RNA) where: Base-Base interactions energy: -1130.423 where: short stacking energy: -464.798 Base-Backbone interact. energy: -1.690 local terms energy: -517.910079 where: bonds (distance) C4'-P energy: -104.464 bonds (distance) P-C4' energy: -105.195 flat angles C4'-P-C4' energy: -107.154 flat angles P-C4'-P energy: -66.122 tors. eta vs tors. theta energy: -134.975 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1585.049696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.049696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.614587 (E_RNA) where: Base-Base interactions energy: -1129.838 where: short stacking energy: -460.753 Base-Backbone interact. energy: -3.663 local terms energy: -455.113587 where: bonds (distance) C4'-P energy: -87.967 bonds (distance) P-C4' energy: -85.062 flat angles C4'-P-C4' energy: -100.153 flat angles P-C4'-P energy: -57.709 tors. eta vs tors. theta energy: -124.224 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1445.749149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.749149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.497102 (E_RNA) where: Base-Base interactions energy: -997.039 where: short stacking energy: -408.173 Base-Backbone interact. energy: -2.121 local terms energy: -448.337136 where: bonds (distance) C4'-P energy: -86.809 bonds (distance) P-C4' energy: -84.530 flat angles C4'-P-C4' energy: -103.267 flat angles P-C4'-P energy: -60.092 tors. eta vs tors. theta energy: -113.639 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1409.557217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.557217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.443880 (E_RNA) where: Base-Base interactions energy: -970.539 where: short stacking energy: -407.067 Base-Backbone interact. energy: 1.878 local terms energy: -443.782785 where: bonds (distance) C4'-P energy: -85.996 bonds (distance) P-C4' energy: -103.237 flat angles C4'-P-C4' energy: -87.818 flat angles P-C4'-P energy: -70.171 tors. eta vs tors. theta energy: -96.562 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1373.326079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.326079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.341470 (E_RNA) where: Base-Base interactions energy: -946.729 where: short stacking energy: -415.284 Base-Backbone interact. energy: -0.086 local terms energy: -439.526504 where: bonds (distance) C4'-P energy: -92.141 bonds (distance) P-C4' energy: -80.326 flat angles C4'-P-C4' energy: -92.094 flat angles P-C4'-P energy: -63.551 tors. eta vs tors. theta energy: -111.415 Dist. restrs. and SS energy: 13.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1264.703079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.703079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.634383 (E_RNA) where: Base-Base interactions energy: -873.304 where: short stacking energy: -355.256 Base-Backbone interact. energy: 3.643 local terms energy: -406.972890 where: bonds (distance) C4'-P energy: -86.245 bonds (distance) P-C4' energy: -92.071 flat angles C4'-P-C4' energy: -85.454 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -92.701 Dist. restrs. and SS energy: 11.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1160.943101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.943101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.414317 (E_RNA) where: Base-Base interactions energy: -815.347 where: short stacking energy: -319.712 Base-Backbone interact. energy: -1.538 local terms energy: -364.529318 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -95.701 flat angles C4'-P-C4' energy: -82.142 flat angles P-C4'-P energy: -49.818 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: 20.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1824.421676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.421676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.366207 (E_RNA) where: Base-Base interactions energy: -1274.864 where: short stacking energy: -553.637 Base-Backbone interact. energy: 0.100 local terms energy: -550.601778 where: bonds (distance) C4'-P energy: -98.161 bonds (distance) P-C4' energy: -100.478 flat angles C4'-P-C4' energy: -113.641 flat angles P-C4'-P energy: -83.256 tors. eta vs tors. theta energy: -155.066 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1773.802557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.802557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.795538 (E_RNA) where: Base-Base interactions energy: -1262.283 where: short stacking energy: -534.005 Base-Backbone interact. energy: -1.070 local terms energy: -511.442422 where: bonds (distance) C4'-P energy: -92.556 bonds (distance) P-C4' energy: -87.629 flat angles C4'-P-C4' energy: -115.188 flat angles P-C4'-P energy: -73.931 tors. eta vs tors. theta energy: -142.139 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1686.322394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.322394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.224371 (E_RNA) where: Base-Base interactions energy: -1182.998 where: short stacking energy: -472.657 Base-Backbone interact. energy: -2.440 local terms energy: -504.785943 where: bonds (distance) C4'-P energy: -94.013 bonds (distance) P-C4' energy: -85.838 flat angles C4'-P-C4' energy: -114.055 flat angles P-C4'-P energy: -75.508 tors. eta vs tors. theta energy: -135.372 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1634.925599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.925599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.774410 (E_RNA) where: Base-Base interactions energy: -1128.362 where: short stacking energy: -461.213 Base-Backbone interact. energy: -2.583 local terms energy: -505.830023 where: bonds (distance) C4'-P energy: -84.534 bonds (distance) P-C4' energy: -107.998 flat angles C4'-P-C4' energy: -114.124 flat angles P-C4'-P energy: -62.180 tors. eta vs tors. theta energy: -136.993 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1616.823307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.823307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.513337 (E_RNA) where: Base-Base interactions energy: -1135.720 where: short stacking energy: -447.944 Base-Backbone interact. energy: -0.810 local terms energy: -484.984248 where: bonds (distance) C4'-P energy: -92.747 bonds (distance) P-C4' energy: -97.923 flat angles C4'-P-C4' energy: -97.677 flat angles P-C4'-P energy: -71.964 tors. eta vs tors. theta energy: -124.674 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1461.497976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.497976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.102259 (E_RNA) where: Base-Base interactions energy: -1016.582 where: short stacking energy: -414.994 Base-Backbone interact. energy: 1.127 local terms energy: -449.647099 where: bonds (distance) C4'-P energy: -85.988 bonds (distance) P-C4' energy: -89.221 flat angles C4'-P-C4' energy: -97.352 flat angles P-C4'-P energy: -57.446 tors. eta vs tors. theta energy: -119.640 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1375.301483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.301483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.990043 (E_RNA) where: Base-Base interactions energy: -954.470 where: short stacking energy: -374.531 Base-Backbone interact. energy: -2.408 local terms energy: -431.112218 where: bonds (distance) C4'-P energy: -79.384 bonds (distance) P-C4' energy: -95.260 flat angles C4'-P-C4' energy: -94.841 flat angles P-C4'-P energy: -65.375 tors. eta vs tors. theta energy: -96.253 Dist. restrs. and SS energy: 12.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1329.479533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.479533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.795145 (E_RNA) where: Base-Base interactions energy: -950.043 where: short stacking energy: -390.398 Base-Backbone interact. energy: 0.678 local terms energy: -392.430242 where: bonds (distance) C4'-P energy: -70.541 bonds (distance) P-C4' energy: -87.889 flat angles C4'-P-C4' energy: -92.152 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -98.843 Dist. restrs. and SS energy: 12.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1250.075963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.075963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.897081 (E_RNA) where: Base-Base interactions energy: -848.813 where: short stacking energy: -347.120 Base-Backbone interact. energy: -0.802 local terms energy: -419.282690 where: bonds (distance) C4'-P energy: -87.518 bonds (distance) P-C4' energy: -92.897 flat angles C4'-P-C4' energy: -89.198 flat angles P-C4'-P energy: -56.491 tors. eta vs tors. theta energy: -93.177 Dist. restrs. and SS energy: 18.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1176.350375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.350375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.371922 (E_RNA) where: Base-Base interactions energy: -828.896 where: short stacking energy: -326.084 Base-Backbone interact. energy: -0.826 local terms energy: -370.650562 where: bonds (distance) C4'-P energy: -72.894 bonds (distance) P-C4' energy: -78.252 flat angles C4'-P-C4' energy: -84.762 flat angles P-C4'-P energy: -59.874 tors. eta vs tors. theta energy: -74.869 Dist. restrs. and SS energy: 24.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1832.174644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.174644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.131471 (E_RNA) where: Base-Base interactions energy: -1268.633 where: short stacking energy: -546.933 Base-Backbone interact. energy: -2.003 local terms energy: -562.495673 where: bonds (distance) C4'-P energy: -99.113 bonds (distance) P-C4' energy: -99.617 flat angles C4'-P-C4' energy: -122.872 flat angles P-C4'-P energy: -79.948 tors. eta vs tors. theta energy: -160.946 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1753.615009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.615009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.703214 (E_RNA) where: Base-Base interactions energy: -1236.872 where: short stacking energy: -519.455 Base-Backbone interact. energy: 3.795 local terms energy: -522.626180 where: bonds (distance) C4'-P energy: -96.974 bonds (distance) P-C4' energy: -94.450 flat angles C4'-P-C4' energy: -112.246 flat angles P-C4'-P energy: -68.307 tors. eta vs tors. theta energy: -150.649 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1670.532533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.532533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.431405 (E_RNA) where: Base-Base interactions energy: -1173.308 where: short stacking energy: -473.979 Base-Backbone interact. energy: -2.391 local terms energy: -499.732615 where: bonds (distance) C4'-P energy: -92.921 bonds (distance) P-C4' energy: -99.149 flat angles C4'-P-C4' energy: -106.231 flat angles P-C4'-P energy: -62.844 tors. eta vs tors. theta energy: -138.586 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1670.801751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.801751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.406348 (E_RNA) where: Base-Base interactions energy: -1157.812 where: short stacking energy: -473.342 Base-Backbone interact. energy: -0.606 local terms energy: -513.988146 where: bonds (distance) C4'-P energy: -91.010 bonds (distance) P-C4' energy: -107.476 flat angles C4'-P-C4' energy: -112.718 flat angles P-C4'-P energy: -70.684 tors. eta vs tors. theta energy: -132.100 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1575.855187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.855187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.919256 (E_RNA) where: Base-Base interactions energy: -1078.472 where: short stacking energy: -458.439 Base-Backbone interact. energy: -0.071 local terms energy: -499.376183 where: bonds (distance) C4'-P energy: -96.448 bonds (distance) P-C4' energy: -94.131 flat angles C4'-P-C4' energy: -94.808 flat angles P-C4'-P energy: -76.182 tors. eta vs tors. theta energy: -137.807 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1527.522104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.522104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.724626 (E_RNA) where: Base-Base interactions energy: -1062.222 where: short stacking energy: -466.967 Base-Backbone interact. energy: -2.771 local terms energy: -464.732010 where: bonds (distance) C4'-P energy: -83.756 bonds (distance) P-C4' energy: -89.415 flat angles C4'-P-C4' energy: -95.101 flat angles P-C4'-P energy: -75.299 tors. eta vs tors. theta energy: -121.160 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1405.118222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.118222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.407688 (E_RNA) where: Base-Base interactions energy: -974.115 where: short stacking energy: -410.229 Base-Backbone interact. energy: -1.957 local terms energy: -444.336647 where: bonds (distance) C4'-P energy: -77.783 bonds (distance) P-C4' energy: -98.082 flat angles C4'-P-C4' energy: -98.659 flat angles P-C4'-P energy: -61.296 tors. eta vs tors. theta energy: -108.516 Dist. restrs. and SS energy: 15.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1373.264192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.264192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.082572 (E_RNA) where: Base-Base interactions energy: -966.007 where: short stacking energy: -391.149 Base-Backbone interact. energy: 1.252 local terms energy: -417.327607 where: bonds (distance) C4'-P energy: -83.761 bonds (distance) P-C4' energy: -83.479 flat angles C4'-P-C4' energy: -83.020 flat angles P-C4'-P energy: -69.028 tors. eta vs tors. theta energy: -98.039 Dist. restrs. and SS energy: 8.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1258.882714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.882714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.107563 (E_RNA) where: Base-Base interactions energy: -870.222 where: short stacking energy: -363.187 Base-Backbone interact. energy: 3.482 local terms energy: -406.367852 where: bonds (distance) C4'-P energy: -72.977 bonds (distance) P-C4' energy: -79.422 flat angles C4'-P-C4' energy: -86.310 flat angles P-C4'-P energy: -75.467 tors. eta vs tors. theta energy: -92.191 Dist. restrs. and SS energy: 14.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1161.911011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.911011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.818379 (E_RNA) where: Base-Base interactions energy: -823.184 where: short stacking energy: -320.600 Base-Backbone interact. energy: 4.617 local terms energy: -354.251094 where: bonds (distance) C4'-P energy: -63.647 bonds (distance) P-C4' energy: -82.184 flat angles C4'-P-C4' energy: -87.752 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -75.310 Dist. restrs. and SS energy: 10.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1809.302416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.302416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.439998 (E_RNA) where: Base-Base interactions energy: -1258.607 where: short stacking energy: -528.618 Base-Backbone interact. energy: 0.613 local terms energy: -553.446245 where: bonds (distance) C4'-P energy: -102.409 bonds (distance) P-C4' energy: -111.703 flat angles C4'-P-C4' energy: -118.790 flat angles P-C4'-P energy: -68.281 tors. eta vs tors. theta energy: -152.262 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1777.014135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.014135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.930238 (E_RNA) where: Base-Base interactions energy: -1237.249 where: short stacking energy: -528.777 Base-Backbone interact. energy: -2.847 local terms energy: -537.834946 where: bonds (distance) C4'-P energy: -93.837 bonds (distance) P-C4' energy: -100.956 flat angles C4'-P-C4' energy: -118.383 flat angles P-C4'-P energy: -76.194 tors. eta vs tors. theta energy: -148.466 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1694.055002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.055002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.573090 (E_RNA) where: Base-Base interactions energy: -1156.022 where: short stacking energy: -470.756 Base-Backbone interact. energy: -5.337 local terms energy: -540.214472 where: bonds (distance) C4'-P energy: -115.794 bonds (distance) P-C4' energy: -112.058 flat angles C4'-P-C4' energy: -104.711 flat angles P-C4'-P energy: -66.218 tors. eta vs tors. theta energy: -141.433 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1661.858749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.858749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.468140 (E_RNA) where: Base-Base interactions energy: -1171.772 where: short stacking energy: -469.606 Base-Backbone interact. energy: -3.851 local terms energy: -490.844288 where: bonds (distance) C4'-P energy: -93.374 bonds (distance) P-C4' energy: -88.858 flat angles C4'-P-C4' energy: -115.875 flat angles P-C4'-P energy: -60.455 tors. eta vs tors. theta energy: -132.283 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1586.300722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.300722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.596846 (E_RNA) where: Base-Base interactions energy: -1098.449 where: short stacking energy: -471.132 Base-Backbone interact. energy: -3.794 local terms energy: -490.353599 where: bonds (distance) C4'-P energy: -88.551 bonds (distance) P-C4' energy: -103.507 flat angles C4'-P-C4' energy: -106.268 flat angles P-C4'-P energy: -59.178 tors. eta vs tors. theta energy: -132.850 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1506.568920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.568920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.781886 (E_RNA) where: Base-Base interactions energy: -1005.074 where: short stacking energy: -392.622 Base-Backbone interact. energy: -1.125 local terms energy: -503.582744 where: bonds (distance) C4'-P energy: -91.745 bonds (distance) P-C4' energy: -99.534 flat angles C4'-P-C4' energy: -105.600 flat angles P-C4'-P energy: -78.685 tors. eta vs tors. theta energy: -128.019 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1402.614533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.614533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.054636 (E_RNA) where: Base-Base interactions energy: -983.602 where: short stacking energy: -389.671 Base-Backbone interact. energy: -1.589 local terms energy: -422.863208 where: bonds (distance) C4'-P energy: -88.557 bonds (distance) P-C4' energy: -84.882 flat angles C4'-P-C4' energy: -90.558 flat angles P-C4'-P energy: -57.932 tors. eta vs tors. theta energy: -100.934 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1405.480608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.480608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.392394 (E_RNA) where: Base-Base interactions energy: -965.748 where: short stacking energy: -384.700 Base-Backbone interact. energy: -0.757 local terms energy: -447.887465 where: bonds (distance) C4'-P energy: -90.539 bonds (distance) P-C4' energy: -88.111 flat angles C4'-P-C4' energy: -100.697 flat angles P-C4'-P energy: -56.179 tors. eta vs tors. theta energy: -112.361 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1245.944857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.944857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.685081 (E_RNA) where: Base-Base interactions energy: -858.014 where: short stacking energy: -362.450 Base-Backbone interact. energy: -1.267 local terms energy: -396.403638 where: bonds (distance) C4'-P energy: -69.552 bonds (distance) P-C4' energy: -80.340 flat angles C4'-P-C4' energy: -102.506 flat angles P-C4'-P energy: -55.446 tors. eta vs tors. theta energy: -88.560 Dist. restrs. and SS energy: 9.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1202.227948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.227948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.028407 (E_RNA) where: Base-Base interactions energy: -905.414 where: short stacking energy: -356.181 Base-Backbone interact. energy: 6.699 local terms energy: -314.313102 where: bonds (distance) C4'-P energy: -70.002 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -75.092 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -69.235 Dist. restrs. and SS energy: 10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1790.976574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.976574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.115517 (E_RNA) where: Base-Base interactions energy: -1253.197 where: short stacking energy: -526.278 Base-Backbone interact. energy: -0.721 local terms energy: -540.197817 where: bonds (distance) C4'-P energy: -97.827 bonds (distance) P-C4' energy: -97.696 flat angles C4'-P-C4' energy: -115.598 flat angles P-C4'-P energy: -77.300 tors. eta vs tors. theta energy: -151.777 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1753.073347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.073347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.978413 (E_RNA) where: Base-Base interactions energy: -1210.045 where: short stacking energy: -493.321 Base-Backbone interact. energy: 3.721 local terms energy: -547.654894 where: bonds (distance) C4'-P energy: -109.569 bonds (distance) P-C4' energy: -104.594 flat angles C4'-P-C4' energy: -114.285 flat angles P-C4'-P energy: -75.162 tors. eta vs tors. theta energy: -144.044 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1688.273950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.273950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.804227 (E_RNA) where: Base-Base interactions energy: -1169.779 where: short stacking energy: -495.116 Base-Backbone interact. energy: -3.161 local terms energy: -520.865058 where: bonds (distance) C4'-P energy: -89.371 bonds (distance) P-C4' energy: -107.441 flat angles C4'-P-C4' energy: -113.458 flat angles P-C4'-P energy: -71.034 tors. eta vs tors. theta energy: -139.561 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1620.232279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.232279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.738074 (E_RNA) where: Base-Base interactions energy: -1147.889 where: short stacking energy: -469.647 Base-Backbone interact. energy: 3.415 local terms energy: -485.263882 where: bonds (distance) C4'-P energy: -82.742 bonds (distance) P-C4' energy: -96.686 flat angles C4'-P-C4' energy: -121.901 flat angles P-C4'-P energy: -56.533 tors. eta vs tors. theta energy: -127.401 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1568.017956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.017956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.066434 (E_RNA) where: Base-Base interactions energy: -1084.412 where: short stacking energy: -460.437 Base-Backbone interact. energy: -2.745 local terms energy: -482.909189 where: bonds (distance) C4'-P energy: -80.909 bonds (distance) P-C4' energy: -92.077 flat angles C4'-P-C4' energy: -113.237 flat angles P-C4'-P energy: -62.960 tors. eta vs tors. theta energy: -133.726 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1517.508444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.508444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.628559 (E_RNA) where: Base-Base interactions energy: -1043.080 where: short stacking energy: -413.567 Base-Backbone interact. energy: 2.801 local terms energy: -479.349582 where: bonds (distance) C4'-P energy: -94.953 bonds (distance) P-C4' energy: -101.455 flat angles C4'-P-C4' energy: -99.053 flat angles P-C4'-P energy: -69.107 tors. eta vs tors. theta energy: -114.781 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1374.370595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.370595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.518740 (E_RNA) where: Base-Base interactions energy: -983.472 where: short stacking energy: -368.753 Base-Backbone interact. energy: -2.690 local terms energy: -391.356832 where: bonds (distance) C4'-P energy: -75.724 bonds (distance) P-C4' energy: -77.107 flat angles C4'-P-C4' energy: -91.841 flat angles P-C4'-P energy: -56.399 tors. eta vs tors. theta energy: -90.286 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1352.868495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.868495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.380309 (E_RNA) where: Base-Base interactions energy: -934.799 where: short stacking energy: -384.248 Base-Backbone interact. energy: -0.517 local terms energy: -429.064819 where: bonds (distance) C4'-P energy: -80.352 bonds (distance) P-C4' energy: -96.475 flat angles C4'-P-C4' energy: -95.503 flat angles P-C4'-P energy: -62.108 tors. eta vs tors. theta energy: -94.626 Dist. restrs. and SS energy: 11.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1237.995218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.995218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.422273 (E_RNA) where: Base-Base interactions energy: -867.276 where: short stacking energy: -346.803 Base-Backbone interact. energy: -1.668 local terms energy: -377.477610 where: bonds (distance) C4'-P energy: -63.608 bonds (distance) P-C4' energy: -74.471 flat angles C4'-P-C4' energy: -89.154 flat angles P-C4'-P energy: -58.611 tors. eta vs tors. theta energy: -91.633 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1155.442133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.442133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.840151 (E_RNA) where: Base-Base interactions energy: -810.704 where: short stacking energy: -306.056 Base-Backbone interact. energy: 2.466 local terms energy: -365.602359 where: bonds (distance) C4'-P energy: -83.401 bonds (distance) P-C4' energy: -79.677 flat angles C4'-P-C4' energy: -92.234 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -65.558 Dist. restrs. and SS energy: 18.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1792.628719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.628719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.191813 (E_RNA) where: Base-Base interactions energy: -1252.045 where: short stacking energy: -497.729 Base-Backbone interact. energy: -2.149 local terms energy: -542.998495 where: bonds (distance) C4'-P energy: -95.444 bonds (distance) P-C4' energy: -106.297 flat angles C4'-P-C4' energy: -114.769 flat angles P-C4'-P energy: -72.438 tors. eta vs tors. theta energy: -154.051 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1776.830288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.830288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.641055 (E_RNA) where: Base-Base interactions energy: -1232.721 where: short stacking energy: -524.414 Base-Backbone interact. energy: 0.619 local terms energy: -545.538929 where: bonds (distance) C4'-P energy: -95.730 bonds (distance) P-C4' energy: -104.129 flat angles C4'-P-C4' energy: -116.218 flat angles P-C4'-P energy: -69.609 tors. eta vs tors. theta energy: -159.853 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1699.950246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.950246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.586247 (E_RNA) where: Base-Base interactions energy: -1210.894 where: short stacking energy: -491.162 Base-Backbone interact. energy: 1.496 local terms energy: -495.187708 where: bonds (distance) C4'-P energy: -97.770 bonds (distance) P-C4' energy: -101.473 flat angles C4'-P-C4' energy: -99.787 flat angles P-C4'-P energy: -69.672 tors. eta vs tors. theta energy: -126.486 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1655.806470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.806470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.943281 (E_RNA) where: Base-Base interactions energy: -1155.198 where: short stacking energy: -464.253 Base-Backbone interact. energy: -0.416 local terms energy: -504.329482 where: bonds (distance) C4'-P energy: -91.760 bonds (distance) P-C4' energy: -100.235 flat angles C4'-P-C4' energy: -110.992 flat angles P-C4'-P energy: -66.878 tors. eta vs tors. theta energy: -134.465 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1525.517200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.517200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.544729 (E_RNA) where: Base-Base interactions energy: -1021.479 where: short stacking energy: -419.180 Base-Backbone interact. energy: -2.707 local terms energy: -505.358842 where: bonds (distance) C4'-P energy: -110.059 bonds (distance) P-C4' energy: -100.104 flat angles C4'-P-C4' energy: -97.131 flat angles P-C4'-P energy: -67.843 tors. eta vs tors. theta energy: -130.222 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1504.499044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.499044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.845020 (E_RNA) where: Base-Base interactions energy: -1052.911 where: short stacking energy: -426.789 Base-Backbone interact. energy: -2.250 local terms energy: -451.684090 where: bonds (distance) C4'-P energy: -88.403 bonds (distance) P-C4' energy: -77.369 flat angles C4'-P-C4' energy: -102.649 flat angles P-C4'-P energy: -63.177 tors. eta vs tors. theta energy: -120.085 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1360.909916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.909916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.481630 (E_RNA) where: Base-Base interactions energy: -952.870 where: short stacking energy: -404.103 Base-Backbone interact. energy: 0.855 local terms energy: -418.466522 where: bonds (distance) C4'-P energy: -64.718 bonds (distance) P-C4' energy: -79.123 flat angles C4'-P-C4' energy: -102.571 flat angles P-C4'-P energy: -65.323 tors. eta vs tors. theta energy: -106.733 Dist. restrs. and SS energy: 9.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1316.368696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.368696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.937690 (E_RNA) where: Base-Base interactions energy: -920.345 where: short stacking energy: -315.661 Base-Backbone interact. energy: -1.917 local terms energy: -398.675809 where: bonds (distance) C4'-P energy: -91.361 bonds (distance) P-C4' energy: -78.403 flat angles C4'-P-C4' energy: -98.134 flat angles P-C4'-P energy: -47.332 tors. eta vs tors. theta energy: -83.445 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1224.453081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.453081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.866647 (E_RNA) where: Base-Base interactions energy: -854.212 where: short stacking energy: -351.271 Base-Backbone interact. energy: -0.737 local terms energy: -383.917878 where: bonds (distance) C4'-P energy: -70.771 bonds (distance) P-C4' energy: -87.917 flat angles C4'-P-C4' energy: -87.107 flat angles P-C4'-P energy: -52.797 tors. eta vs tors. theta energy: -85.326 Dist. restrs. and SS energy: 14.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1258.094142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.094142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.250686 (E_RNA) where: Base-Base interactions energy: -882.074 where: short stacking energy: -335.539 Base-Backbone interact. energy: 4.979 local terms energy: -390.155286 where: bonds (distance) C4'-P energy: -88.913 bonds (distance) P-C4' energy: -89.895 flat angles C4'-P-C4' energy: -82.514 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -83.704 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1801.721963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.721963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.076945 (E_RNA) where: Base-Base interactions energy: -1246.010 where: short stacking energy: -526.366 Base-Backbone interact. energy: -2.926 local terms energy: -556.141401 where: bonds (distance) C4'-P energy: -103.611 bonds (distance) P-C4' energy: -114.290 flat angles C4'-P-C4' energy: -111.895 flat angles P-C4'-P energy: -70.779 tors. eta vs tors. theta energy: -155.567 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1791.288528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.288528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.453556 (E_RNA) where: Base-Base interactions energy: -1237.066 where: short stacking energy: -531.677 Base-Backbone interact. energy: 0.588 local terms energy: -555.974856 where: bonds (distance) C4'-P energy: -109.390 bonds (distance) P-C4' energy: -87.824 flat angles C4'-P-C4' energy: -122.809 flat angles P-C4'-P energy: -84.940 tors. eta vs tors. theta energy: -151.011 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1683.844711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.844711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.498689 (E_RNA) where: Base-Base interactions energy: -1163.668 where: short stacking energy: -457.603 Base-Backbone interact. energy: -2.241 local terms energy: -525.589223 where: bonds (distance) C4'-P energy: -100.010 bonds (distance) P-C4' energy: -102.726 flat angles C4'-P-C4' energy: -106.159 flat angles P-C4'-P energy: -85.599 tors. eta vs tors. theta energy: -131.096 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1618.601867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.601867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.481285 (E_RNA) where: Base-Base interactions energy: -1120.341 where: short stacking energy: -459.905 Base-Backbone interact. energy: 3.370 local terms energy: -508.510266 where: bonds (distance) C4'-P energy: -99.468 bonds (distance) P-C4' energy: -85.238 flat angles C4'-P-C4' energy: -118.824 flat angles P-C4'-P energy: -71.813 tors. eta vs tors. theta energy: -133.167 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1516.712756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.712756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.277193 (E_RNA) where: Base-Base interactions energy: -1044.078 where: short stacking energy: -438.676 Base-Backbone interact. energy: -1.010 local terms energy: -477.188843 where: bonds (distance) C4'-P energy: -91.697 bonds (distance) P-C4' energy: -96.293 flat angles C4'-P-C4' energy: -106.659 flat angles P-C4'-P energy: -64.118 tors. eta vs tors. theta energy: -118.422 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1540.438015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.438015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.668661 (E_RNA) where: Base-Base interactions energy: -1064.694 where: short stacking energy: -416.517 Base-Backbone interact. energy: 5.803 local terms energy: -482.777695 where: bonds (distance) C4'-P energy: -91.319 bonds (distance) P-C4' energy: -104.190 flat angles C4'-P-C4' energy: -98.074 flat angles P-C4'-P energy: -58.568 tors. eta vs tors. theta energy: -130.627 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1405.848374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.848374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.465818 (E_RNA) where: Base-Base interactions energy: -975.615 where: short stacking energy: -397.668 Base-Backbone interact. energy: 1.136 local terms energy: -441.986883 where: bonds (distance) C4'-P energy: -79.434 bonds (distance) P-C4' energy: -91.179 flat angles C4'-P-C4' energy: -100.501 flat angles P-C4'-P energy: -64.008 tors. eta vs tors. theta energy: -106.865 Dist. restrs. and SS energy: 10.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1293.969960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.969960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.250192 (E_RNA) where: Base-Base interactions energy: -930.499 where: short stacking energy: -352.375 Base-Backbone interact. energy: 1.246 local terms energy: -367.996308 where: bonds (distance) C4'-P energy: -92.023 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -79.778 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -87.973 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1234.731063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.731063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.954753 (E_RNA) where: Base-Base interactions energy: -859.778 where: short stacking energy: -347.799 Base-Backbone interact. energy: -2.684 local terms energy: -377.493127 where: bonds (distance) C4'-P energy: -83.094 bonds (distance) P-C4' energy: -74.296 flat angles C4'-P-C4' energy: -86.495 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -92.379 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1239.622910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.622910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.698820 (E_RNA) where: Base-Base interactions energy: -859.305 where: short stacking energy: -317.458 Base-Backbone interact. energy: -0.244 local terms energy: -394.150694 where: bonds (distance) C4'-P energy: -76.787 bonds (distance) P-C4' energy: -89.863 flat angles C4'-P-C4' energy: -87.745 flat angles P-C4'-P energy: -53.463 tors. eta vs tors. theta energy: -86.292 Dist. restrs. and SS energy: 14.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1811.022960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.022960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.181934 (E_RNA) where: Base-Base interactions energy: -1243.202 where: short stacking energy: -550.008 Base-Backbone interact. energy: 0.228 local terms energy: -569.207748 where: bonds (distance) C4'-P energy: -109.710 bonds (distance) P-C4' energy: -109.221 flat angles C4'-P-C4' energy: -107.395 flat angles P-C4'-P energy: -85.307 tors. eta vs tors. theta energy: -157.574 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1792.325684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.325684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.012954 (E_RNA) where: Base-Base interactions energy: -1246.712 where: short stacking energy: -513.154 Base-Backbone interact. energy: -2.899 local terms energy: -545.401892 where: bonds (distance) C4'-P energy: -99.426 bonds (distance) P-C4' energy: -106.461 flat angles C4'-P-C4' energy: -108.335 flat angles P-C4'-P energy: -82.761 tors. eta vs tors. theta energy: -148.419 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1702.299830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.299830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.147071 (E_RNA) where: Base-Base interactions energy: -1189.370 where: short stacking energy: -477.126 Base-Backbone interact. energy: -2.341 local terms energy: -515.436444 where: bonds (distance) C4'-P energy: -106.678 bonds (distance) P-C4' energy: -99.753 flat angles C4'-P-C4' energy: -109.934 flat angles P-C4'-P energy: -69.446 tors. eta vs tors. theta energy: -129.626 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1633.362385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.362385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.140699 (E_RNA) where: Base-Base interactions energy: -1128.828 where: short stacking energy: -469.313 Base-Backbone interact. energy: -2.762 local terms energy: -506.550552 where: bonds (distance) C4'-P energy: -88.761 bonds (distance) P-C4' energy: -101.901 flat angles C4'-P-C4' energy: -109.382 flat angles P-C4'-P energy: -66.943 tors. eta vs tors. theta energy: -139.563 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1584.992509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.992509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.172137 (E_RNA) where: Base-Base interactions energy: -1109.976 where: short stacking energy: -465.492 Base-Backbone interact. energy: -2.400 local terms energy: -476.796301 where: bonds (distance) C4'-P energy: -92.840 bonds (distance) P-C4' energy: -75.958 flat angles C4'-P-C4' energy: -112.162 flat angles P-C4'-P energy: -70.106 tors. eta vs tors. theta energy: -125.731 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1521.430802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.430802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.551192 (E_RNA) where: Base-Base interactions energy: -1061.948 where: short stacking energy: -433.563 Base-Backbone interact. energy: -0.654 local terms energy: -462.949016 where: bonds (distance) C4'-P energy: -90.137 bonds (distance) P-C4' energy: -84.735 flat angles C4'-P-C4' energy: -112.910 flat angles P-C4'-P energy: -61.822 tors. eta vs tors. theta energy: -113.345 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1377.446039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.446039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.732166 (E_RNA) where: Base-Base interactions energy: -984.432 where: short stacking energy: -385.285 Base-Backbone interact. energy: 1.428 local terms energy: -402.728826 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -83.604 flat angles C4'-P-C4' energy: -106.700 flat angles P-C4'-P energy: -57.865 tors. eta vs tors. theta energy: -101.768 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1327.702592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.702592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.155537 (E_RNA) where: Base-Base interactions energy: -903.473 where: short stacking energy: -375.081 Base-Backbone interact. energy: -0.342 local terms energy: -432.340082 where: bonds (distance) C4'-P energy: -87.260 bonds (distance) P-C4' energy: -93.983 flat angles C4'-P-C4' energy: -93.237 flat angles P-C4'-P energy: -53.703 tors. eta vs tors. theta energy: -104.157 Dist. restrs. and SS energy: 8.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1229.574358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.574358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.253528 (E_RNA) where: Base-Base interactions energy: -827.934 where: short stacking energy: -334.255 Base-Backbone interact. energy: -3.119 local terms energy: -408.200566 where: bonds (distance) C4'-P energy: -83.329 bonds (distance) P-C4' energy: -73.726 flat angles C4'-P-C4' energy: -89.719 flat angles P-C4'-P energy: -69.058 tors. eta vs tors. theta energy: -92.368 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1224.173134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.173134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.481941 (E_RNA) where: Base-Base interactions energy: -844.412 where: short stacking energy: -341.408 Base-Backbone interact. energy: -2.069 local terms energy: -394.001410 where: bonds (distance) C4'-P energy: -80.256 bonds (distance) P-C4' energy: -81.167 flat angles C4'-P-C4' energy: -104.057 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -82.708 Dist. restrs. and SS energy: 16.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1825.665142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.665142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.198231 (E_RNA) where: Base-Base interactions energy: -1268.470 where: short stacking energy: -544.543 Base-Backbone interact. energy: -2.457 local terms energy: -556.271087 where: bonds (distance) C4'-P energy: -108.013 bonds (distance) P-C4' energy: -99.495 flat angles C4'-P-C4' energy: -117.236 flat angles P-C4'-P energy: -81.074 tors. eta vs tors. theta energy: -150.453 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1782.090956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.090956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.148147 (E_RNA) where: Base-Base interactions energy: -1256.179 where: short stacking energy: -520.898 Base-Backbone interact. energy: -1.685 local terms energy: -525.284119 where: bonds (distance) C4'-P energy: -93.000 bonds (distance) P-C4' energy: -88.775 flat angles C4'-P-C4' energy: -117.137 flat angles P-C4'-P energy: -78.463 tors. eta vs tors. theta energy: -147.908 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1726.292048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.292048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.382548 (E_RNA) where: Base-Base interactions energy: -1211.502 where: short stacking energy: -480.952 Base-Backbone interact. energy: -0.945 local terms energy: -515.935220 where: bonds (distance) C4'-P energy: -84.848 bonds (distance) P-C4' energy: -98.368 flat angles C4'-P-C4' energy: -104.656 flat angles P-C4'-P energy: -78.599 tors. eta vs tors. theta energy: -149.464 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1639.320793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.320793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.353934 (E_RNA) where: Base-Base interactions energy: -1150.088 where: short stacking energy: -476.823 Base-Backbone interact. energy: -1.188 local terms energy: -493.078047 where: bonds (distance) C4'-P energy: -94.150 bonds (distance) P-C4' energy: -97.082 flat angles C4'-P-C4' energy: -98.739 flat angles P-C4'-P energy: -73.650 tors. eta vs tors. theta energy: -129.457 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1553.786415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.786415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.425482 (E_RNA) where: Base-Base interactions energy: -1071.669 where: short stacking energy: -459.560 Base-Backbone interact. energy: -2.155 local terms energy: -484.602029 where: bonds (distance) C4'-P energy: -78.651 bonds (distance) P-C4' energy: -86.275 flat angles C4'-P-C4' energy: -114.422 flat angles P-C4'-P energy: -74.636 tors. eta vs tors. theta energy: -130.618 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1526.507660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.507660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.111482 (E_RNA) where: Base-Base interactions energy: -1051.604 where: short stacking energy: -426.513 Base-Backbone interact. energy: 0.971 local terms energy: -480.477815 where: bonds (distance) C4'-P energy: -89.291 bonds (distance) P-C4' energy: -108.552 flat angles C4'-P-C4' energy: -94.911 flat angles P-C4'-P energy: -68.674 tors. eta vs tors. theta energy: -119.050 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1393.703187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.703187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.741670 (E_RNA) where: Base-Base interactions energy: -966.278 where: short stacking energy: -409.152 Base-Backbone interact. energy: -1.253 local terms energy: -434.210065 where: bonds (distance) C4'-P energy: -82.530 bonds (distance) P-C4' energy: -87.919 flat angles C4'-P-C4' energy: -94.601 flat angles P-C4'-P energy: -59.978 tors. eta vs tors. theta energy: -109.181 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1337.912271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.912271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.028607 (E_RNA) where: Base-Base interactions energy: -945.421 where: short stacking energy: -393.555 Base-Backbone interact. energy: -0.855 local terms energy: -395.752667 where: bonds (distance) C4'-P energy: -69.838 bonds (distance) P-C4' energy: -83.466 flat angles C4'-P-C4' energy: -82.161 flat angles P-C4'-P energy: -61.644 tors. eta vs tors. theta energy: -98.644 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1208.966754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.966754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.051821 (E_RNA) where: Base-Base interactions energy: -839.711 where: short stacking energy: -327.745 Base-Backbone interact. energy: 1.577 local terms energy: -387.917854 where: bonds (distance) C4'-P energy: -85.871 bonds (distance) P-C4' energy: -76.048 flat angles C4'-P-C4' energy: -76.797 flat angles P-C4'-P energy: -68.290 tors. eta vs tors. theta energy: -80.913 Dist. restrs. and SS energy: 17.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1198.021456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.021456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.276343 (E_RNA) where: Base-Base interactions energy: -837.075 where: short stacking energy: -345.879 Base-Backbone interact. energy: -1.161 local terms energy: -379.041092 where: bonds (distance) C4'-P energy: -68.111 bonds (distance) P-C4' energy: -93.362 flat angles C4'-P-C4' energy: -74.391 flat angles P-C4'-P energy: -61.628 tors. eta vs tors. theta energy: -81.549 Dist. restrs. and SS energy: 19.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1807.585238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.585238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.056919 (E_RNA) where: Base-Base interactions energy: -1261.125 where: short stacking energy: -518.445 Base-Backbone interact. energy: -0.346 local terms energy: -547.586088 where: bonds (distance) C4'-P energy: -94.980 bonds (distance) P-C4' energy: -107.351 flat angles C4'-P-C4' energy: -123.265 flat angles P-C4'-P energy: -74.525 tors. eta vs tors. theta energy: -147.465 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1787.862773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.862773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.654700 (E_RNA) where: Base-Base interactions energy: -1225.167 where: short stacking energy: -538.036 Base-Backbone interact. energy: -0.911 local terms energy: -563.576353 where: bonds (distance) C4'-P energy: -106.619 bonds (distance) P-C4' energy: -99.836 flat angles C4'-P-C4' energy: -125.544 flat angles P-C4'-P energy: -70.224 tors. eta vs tors. theta energy: -161.354 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1694.812181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.812181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.033395 (E_RNA) where: Base-Base interactions energy: -1176.365 where: short stacking energy: -491.144 Base-Backbone interact. energy: -2.921 local terms energy: -519.747553 where: bonds (distance) C4'-P energy: -98.477 bonds (distance) P-C4' energy: -100.430 flat angles C4'-P-C4' energy: -113.442 flat angles P-C4'-P energy: -72.291 tors. eta vs tors. theta energy: -135.107 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1636.295288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.295288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.834121 (E_RNA) where: Base-Base interactions energy: -1157.085 where: short stacking energy: -470.994 Base-Backbone interact. energy: -2.321 local terms energy: -482.427445 where: bonds (distance) C4'-P energy: -84.373 bonds (distance) P-C4' energy: -90.733 flat angles C4'-P-C4' energy: -110.624 flat angles P-C4'-P energy: -61.581 tors. eta vs tors. theta energy: -135.117 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1545.741458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.741458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.611296 (E_RNA) where: Base-Base interactions energy: -1065.171 where: short stacking energy: -450.446 Base-Backbone interact. energy: -0.121 local terms energy: -487.319171 where: bonds (distance) C4'-P energy: -96.702 bonds (distance) P-C4' energy: -97.695 flat angles C4'-P-C4' energy: -87.548 flat angles P-C4'-P energy: -70.107 tors. eta vs tors. theta energy: -135.268 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1510.470270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.470270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.873469 (E_RNA) where: Base-Base interactions energy: -1032.094 where: short stacking energy: -442.611 Base-Backbone interact. energy: -2.992 local terms energy: -480.788319 where: bonds (distance) C4'-P energy: -90.102 bonds (distance) P-C4' energy: -103.868 flat angles C4'-P-C4' energy: -102.158 flat angles P-C4'-P energy: -65.881 tors. eta vs tors. theta energy: -118.779 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1443.028284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.028284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.389370 (E_RNA) where: Base-Base interactions energy: -979.340 where: short stacking energy: -426.060 Base-Backbone interact. energy: 0.878 local terms energy: -476.927929 where: bonds (distance) C4'-P energy: -83.092 bonds (distance) P-C4' energy: -94.415 flat angles C4'-P-C4' energy: -113.566 flat angles P-C4'-P energy: -72.170 tors. eta vs tors. theta energy: -113.686 Dist. restrs. and SS energy: 12.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1351.191869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.191869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.345329 (E_RNA) where: Base-Base interactions energy: -947.719 where: short stacking energy: -388.996 Base-Backbone interact. energy: -0.069 local terms energy: -409.557856 where: bonds (distance) C4'-P energy: -87.379 bonds (distance) P-C4' energy: -75.111 flat angles C4'-P-C4' energy: -95.405 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -103.128 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1240.374358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.374358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.529954 (E_RNA) where: Base-Base interactions energy: -866.839 where: short stacking energy: -360.560 Base-Backbone interact. energy: -1.801 local terms energy: -389.890048 where: bonds (distance) C4'-P energy: -74.621 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -100.699 flat angles P-C4'-P energy: -58.510 tors. eta vs tors. theta energy: -92.397 Dist. restrs. and SS energy: 18.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1141.580252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.580252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.368916 (E_RNA) where: Base-Base interactions energy: -813.871 where: short stacking energy: -297.625 Base-Backbone interact. energy: 4.444 local terms energy: -345.941983 where: bonds (distance) C4'-P energy: -70.729 bonds (distance) P-C4' energy: -87.849 flat angles C4'-P-C4' energy: -71.016 flat angles P-C4'-P energy: -52.129 tors. eta vs tors. theta energy: -64.219 Dist. restrs. and SS energy: 13.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1798.633267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.633267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.656829 (E_RNA) where: Base-Base interactions energy: -1264.352 where: short stacking energy: -527.742 Base-Backbone interact. energy: -2.916 local terms energy: -534.388899 where: bonds (distance) C4'-P energy: -94.550 bonds (distance) P-C4' energy: -103.549 flat angles C4'-P-C4' energy: -113.326 flat angles P-C4'-P energy: -79.302 tors. eta vs tors. theta energy: -143.662 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1778.944134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.944134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.509320 (E_RNA) where: Base-Base interactions energy: -1237.461 where: short stacking energy: -528.694 Base-Backbone interact. energy: -2.479 local terms energy: -539.569729 where: bonds (distance) C4'-P energy: -89.026 bonds (distance) P-C4' energy: -103.833 flat angles C4'-P-C4' energy: -109.415 flat angles P-C4'-P energy: -77.388 tors. eta vs tors. theta energy: -159.908 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1665.734586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.734586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.936364 (E_RNA) where: Base-Base interactions energy: -1173.855 where: short stacking energy: -473.548 Base-Backbone interact. energy: -1.018 local terms energy: -496.063046 where: bonds (distance) C4'-P energy: -98.180 bonds (distance) P-C4' energy: -95.447 flat angles C4'-P-C4' energy: -104.476 flat angles P-C4'-P energy: -64.325 tors. eta vs tors. theta energy: -133.634 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1619.501948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.501948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.128700 (E_RNA) where: Base-Base interactions energy: -1100.995 where: short stacking energy: -467.103 Base-Backbone interact. energy: -1.533 local terms energy: -521.600231 where: bonds (distance) C4'-P energy: -92.325 bonds (distance) P-C4' energy: -107.485 flat angles C4'-P-C4' energy: -100.260 flat angles P-C4'-P energy: -73.327 tors. eta vs tors. theta energy: -148.204 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1538.711601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.711601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.867312 (E_RNA) where: Base-Base interactions energy: -1066.901 where: short stacking energy: -434.300 Base-Backbone interact. energy: -1.736 local terms energy: -473.230422 where: bonds (distance) C4'-P energy: -94.449 bonds (distance) P-C4' energy: -96.006 flat angles C4'-P-C4' energy: -94.430 flat angles P-C4'-P energy: -68.950 tors. eta vs tors. theta energy: -119.396 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1473.673436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.673436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.628458 (E_RNA) where: Base-Base interactions energy: -1020.536 where: short stacking energy: -432.000 Base-Backbone interact. energy: 1.158 local terms energy: -459.249929 where: bonds (distance) C4'-P energy: -93.444 bonds (distance) P-C4' energy: -87.339 flat angles C4'-P-C4' energy: -95.499 flat angles P-C4'-P energy: -67.610 tors. eta vs tors. theta energy: -115.358 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1361.548005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.548005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.455658 (E_RNA) where: Base-Base interactions energy: -927.580 where: short stacking energy: -379.274 Base-Backbone interact. energy: -2.862 local terms energy: -442.013586 where: bonds (distance) C4'-P energy: -91.771 bonds (distance) P-C4' energy: -95.644 flat angles C4'-P-C4' energy: -90.610 flat angles P-C4'-P energy: -64.024 tors. eta vs tors. theta energy: -99.964 Dist. restrs. and SS energy: 10.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1295.602447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.602447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.946366 (E_RNA) where: Base-Base interactions energy: -900.135 where: short stacking energy: -367.913 Base-Backbone interact. energy: 0.241 local terms energy: -405.052367 where: bonds (distance) C4'-P energy: -72.237 bonds (distance) P-C4' energy: -86.536 flat angles C4'-P-C4' energy: -89.448 flat angles P-C4'-P energy: -53.784 tors. eta vs tors. theta energy: -103.048 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1311.636737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.636737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.016428 (E_RNA) where: Base-Base interactions energy: -907.639 where: short stacking energy: -368.737 Base-Backbone interact. energy: -1.240 local terms energy: -407.137250 where: bonds (distance) C4'-P energy: -83.697 bonds (distance) P-C4' energy: -80.463 flat angles C4'-P-C4' energy: -86.104 flat angles P-C4'-P energy: -57.466 tors. eta vs tors. theta energy: -99.407 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1116.680966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.680966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.521509 (E_RNA) where: Base-Base interactions energy: -792.000 where: short stacking energy: -280.183 Base-Backbone interact. energy: 0.266 local terms energy: -345.787177 where: bonds (distance) C4'-P energy: -79.880 bonds (distance) P-C4' energy: -86.441 flat angles C4'-P-C4' energy: -81.275 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -56.371 Dist. restrs. and SS energy: 20.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1790.030338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.030338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.546707 (E_RNA) where: Base-Base interactions energy: -1242.448 where: short stacking energy: -544.752 Base-Backbone interact. energy: -4.980 local terms energy: -546.118954 where: bonds (distance) C4'-P energy: -91.332 bonds (distance) P-C4' energy: -101.753 flat angles C4'-P-C4' energy: -122.218 flat angles P-C4'-P energy: -77.296 tors. eta vs tors. theta energy: -153.519 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1776.748045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.748045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.343688 (E_RNA) where: Base-Base interactions energy: -1242.980 where: short stacking energy: -535.656 Base-Backbone interact. energy: 1.155 local terms energy: -536.518093 where: bonds (distance) C4'-P energy: -92.845 bonds (distance) P-C4' energy: -105.317 flat angles C4'-P-C4' energy: -118.723 flat angles P-C4'-P energy: -67.349 tors. eta vs tors. theta energy: -152.284 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1666.658184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.658184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.390040 (E_RNA) where: Base-Base interactions energy: -1171.079 where: short stacking energy: -472.561 Base-Backbone interact. energy: 2.915 local terms energy: -500.226235 where: bonds (distance) C4'-P energy: -98.787 bonds (distance) P-C4' energy: -83.906 flat angles C4'-P-C4' energy: -103.674 flat angles P-C4'-P energy: -71.845 tors. eta vs tors. theta energy: -142.015 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1630.988872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.988872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.476736 (E_RNA) where: Base-Base interactions energy: -1160.673 where: short stacking energy: -473.673 Base-Backbone interact. energy: -0.215 local terms energy: -473.588597 where: bonds (distance) C4'-P energy: -96.264 bonds (distance) P-C4' energy: -77.072 flat angles C4'-P-C4' energy: -97.166 flat angles P-C4'-P energy: -69.775 tors. eta vs tors. theta energy: -133.312 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1548.769334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.769334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.471783 (E_RNA) where: Base-Base interactions energy: -1082.351 where: short stacking energy: -437.560 Base-Backbone interact. energy: -4.220 local terms energy: -465.900153 where: bonds (distance) C4'-P energy: -86.545 bonds (distance) P-C4' energy: -97.194 flat angles C4'-P-C4' energy: -101.713 flat angles P-C4'-P energy: -56.975 tors. eta vs tors. theta energy: -123.474 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1531.298922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.298922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.275380 (E_RNA) where: Base-Base interactions energy: -1060.718 where: short stacking energy: -436.938 Base-Backbone interact. energy: 0.320 local terms energy: -475.877796 where: bonds (distance) C4'-P energy: -98.541 bonds (distance) P-C4' energy: -92.753 flat angles C4'-P-C4' energy: -108.256 flat angles P-C4'-P energy: -61.168 tors. eta vs tors. theta energy: -115.159 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1348.352471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.352471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.287547 (E_RNA) where: Base-Base interactions energy: -945.157 where: short stacking energy: -406.359 Base-Backbone interact. energy: 5.776 local terms energy: -420.906404 where: bonds (distance) C4'-P energy: -77.946 bonds (distance) P-C4' energy: -80.851 flat angles C4'-P-C4' energy: -101.329 flat angles P-C4'-P energy: -54.605 tors. eta vs tors. theta energy: -106.176 Dist. restrs. and SS energy: 11.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1299.808852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.808852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.268701 (E_RNA) where: Base-Base interactions energy: -906.125 where: short stacking energy: -365.227 Base-Backbone interact. energy: -2.426 local terms energy: -396.716965 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -79.951 flat angles C4'-P-C4' energy: -93.190 flat angles P-C4'-P energy: -64.226 tors. eta vs tors. theta energy: -95.379 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1328.640799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.640799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.541578 (E_RNA) where: Base-Base interactions energy: -944.536 where: short stacking energy: -373.978 Base-Backbone interact. energy: -0.527 local terms energy: -386.478079 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -91.191 flat angles C4'-P-C4' energy: -91.929 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -84.780 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1086.069258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.069258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.674568 (E_RNA) where: Base-Base interactions energy: -745.356 where: short stacking energy: -282.115 Base-Backbone interact. energy: 6.423 local terms energy: -366.742043 where: bonds (distance) C4'-P energy: -81.720 bonds (distance) P-C4' energy: -72.582 flat angles C4'-P-C4' energy: -102.103 flat angles P-C4'-P energy: -50.937 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 19.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1829.676331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.676331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.917768 (E_RNA) where: Base-Base interactions energy: -1268.881 where: short stacking energy: -529.310 Base-Backbone interact. energy: -3.811 local terms energy: -559.225544 where: bonds (distance) C4'-P energy: -113.460 bonds (distance) P-C4' energy: -96.346 flat angles C4'-P-C4' energy: -117.756 flat angles P-C4'-P energy: -78.953 tors. eta vs tors. theta energy: -152.710 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1772.549670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.549670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.015887 (E_RNA) where: Base-Base interactions energy: -1196.637 where: short stacking energy: -521.091 Base-Backbone interact. energy: -2.241 local terms energy: -575.138360 where: bonds (distance) C4'-P energy: -103.042 bonds (distance) P-C4' energy: -102.157 flat angles C4'-P-C4' energy: -121.443 flat angles P-C4'-P energy: -90.761 tors. eta vs tors. theta energy: -157.736 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1667.880389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.880389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.763964 (E_RNA) where: Base-Base interactions energy: -1175.606 where: short stacking energy: -480.250 Base-Backbone interact. energy: -1.521 local terms energy: -493.636844 where: bonds (distance) C4'-P energy: -83.975 bonds (distance) P-C4' energy: -104.738 flat angles C4'-P-C4' energy: -102.379 flat angles P-C4'-P energy: -65.067 tors. eta vs tors. theta energy: -137.477 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1656.534112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.534112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.413953 (E_RNA) where: Base-Base interactions energy: -1155.106 where: short stacking energy: -487.911 Base-Backbone interact. energy: 0.952 local terms energy: -506.260207 where: bonds (distance) C4'-P energy: -72.961 bonds (distance) P-C4' energy: -85.148 flat angles C4'-P-C4' energy: -109.706 flat angles P-C4'-P energy: -84.135 tors. eta vs tors. theta energy: -154.310 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1543.145206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.145206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.419724 (E_RNA) where: Base-Base interactions energy: -1072.846 where: short stacking energy: -449.967 Base-Backbone interact. energy: -1.824 local terms energy: -471.749677 where: bonds (distance) C4'-P energy: -81.688 bonds (distance) P-C4' energy: -84.363 flat angles C4'-P-C4' energy: -118.121 flat angles P-C4'-P energy: -60.293 tors. eta vs tors. theta energy: -127.284 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1505.538018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.538018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.508793 (E_RNA) where: Base-Base interactions energy: -1036.830 where: short stacking energy: -433.903 Base-Backbone interact. energy: 11.331 local terms energy: -484.009592 where: bonds (distance) C4'-P energy: -102.741 bonds (distance) P-C4' energy: -85.508 flat angles C4'-P-C4' energy: -103.159 flat angles P-C4'-P energy: -67.632 tors. eta vs tors. theta energy: -124.969 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1404.862698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.862698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.240255 (E_RNA) where: Base-Base interactions energy: -982.563 where: short stacking energy: -403.447 Base-Backbone interact. energy: -1.854 local terms energy: -435.823482 where: bonds (distance) C4'-P energy: -74.355 bonds (distance) P-C4' energy: -98.962 flat angles C4'-P-C4' energy: -103.628 flat angles P-C4'-P energy: -46.667 tors. eta vs tors. theta energy: -112.212 Dist. restrs. and SS energy: 15.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1295.389083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.389083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.617522 (E_RNA) where: Base-Base interactions energy: -910.913 where: short stacking energy: -384.239 Base-Backbone interact. energy: -2.739 local terms energy: -391.965570 where: bonds (distance) C4'-P energy: -70.175 bonds (distance) P-C4' energy: -74.516 flat angles C4'-P-C4' energy: -97.543 flat angles P-C4'-P energy: -57.926 tors. eta vs tors. theta energy: -91.805 Dist. restrs. and SS energy: 10.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1271.032315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.032315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.162127 (E_RNA) where: Base-Base interactions energy: -871.007 where: short stacking energy: -358.946 Base-Backbone interact. energy: 0.696 local terms energy: -404.850975 where: bonds (distance) C4'-P energy: -77.312 bonds (distance) P-C4' energy: -91.836 flat angles C4'-P-C4' energy: -103.427 flat angles P-C4'-P energy: -53.129 tors. eta vs tors. theta energy: -79.148 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1080.014099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.014099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.694105 (E_RNA) where: Base-Base interactions energy: -758.928 where: short stacking energy: -313.268 Base-Backbone interact. energy: 0.631 local terms energy: -348.397204 where: bonds (distance) C4'-P energy: -74.585 bonds (distance) P-C4' energy: -88.873 flat angles C4'-P-C4' energy: -78.402 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 26.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1831.534842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.534842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.225975 (E_RNA) where: Base-Base interactions energy: -1274.603 where: short stacking energy: -525.779 Base-Backbone interact. energy: -2.147 local terms energy: -556.476587 where: bonds (distance) C4'-P energy: -98.280 bonds (distance) P-C4' energy: -106.443 flat angles C4'-P-C4' energy: -119.633 flat angles P-C4'-P energy: -84.081 tors. eta vs tors. theta energy: -148.039 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1782.013719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.013719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.807743 (E_RNA) where: Base-Base interactions energy: -1221.277 where: short stacking energy: -522.385 Base-Backbone interact. energy: -1.279 local terms energy: -561.252337 where: bonds (distance) C4'-P energy: -102.796 bonds (distance) P-C4' energy: -111.407 flat angles C4'-P-C4' energy: -118.065 flat angles P-C4'-P energy: -68.215 tors. eta vs tors. theta energy: -160.770 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1681.785441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.785441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.623344 (E_RNA) where: Base-Base interactions energy: -1137.210 where: short stacking energy: -479.432 Base-Backbone interact. energy: -1.546 local terms energy: -547.867458 where: bonds (distance) C4'-P energy: -113.804 bonds (distance) P-C4' energy: -99.684 flat angles C4'-P-C4' energy: -110.228 flat angles P-C4'-P energy: -80.949 tors. eta vs tors. theta energy: -143.202 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1647.087676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.087676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.861840 (E_RNA) where: Base-Base interactions energy: -1148.319 where: short stacking energy: -459.354 Base-Backbone interact. energy: 1.858 local terms energy: -508.400444 where: bonds (distance) C4'-P energy: -91.930 bonds (distance) P-C4' energy: -104.562 flat angles C4'-P-C4' energy: -102.987 flat angles P-C4'-P energy: -70.577 tors. eta vs tors. theta energy: -138.344 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1535.653394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.653394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.514526 (E_RNA) where: Base-Base interactions energy: -1080.616 where: short stacking energy: -442.576 Base-Backbone interact. energy: -0.928 local terms energy: -455.970288 where: bonds (distance) C4'-P energy: -92.338 bonds (distance) P-C4' energy: -94.180 flat angles C4'-P-C4' energy: -90.810 flat angles P-C4'-P energy: -66.571 tors. eta vs tors. theta energy: -112.072 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1492.166875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.166875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.404087 (E_RNA) where: Base-Base interactions energy: -1031.404 where: short stacking energy: -424.019 Base-Backbone interact. energy: -1.271 local terms energy: -464.729721 where: bonds (distance) C4'-P energy: -81.499 bonds (distance) P-C4' energy: -101.659 flat angles C4'-P-C4' energy: -101.180 flat angles P-C4'-P energy: -60.332 tors. eta vs tors. theta energy: -120.060 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1369.312030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.312030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.749279 (E_RNA) where: Base-Base interactions energy: -942.938 where: short stacking energy: -380.684 Base-Backbone interact. energy: 4.834 local terms energy: -445.645567 where: bonds (distance) C4'-P energy: -96.492 bonds (distance) P-C4' energy: -91.318 flat angles C4'-P-C4' energy: -97.187 flat angles P-C4'-P energy: -67.208 tors. eta vs tors. theta energy: -93.440 Dist. restrs. and SS energy: 14.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1349.545940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.545940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.018937 (E_RNA) where: Base-Base interactions energy: -952.260 where: short stacking energy: -376.616 Base-Backbone interact. energy: 4.711 local terms energy: -410.470401 where: bonds (distance) C4'-P energy: -90.801 bonds (distance) P-C4' energy: -85.936 flat angles C4'-P-C4' energy: -87.988 flat angles P-C4'-P energy: -56.221 tors. eta vs tors. theta energy: -89.525 Dist. restrs. and SS energy: 8.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1335.968221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.968221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.207303 (E_RNA) where: Base-Base interactions energy: -927.355 where: short stacking energy: -357.354 Base-Backbone interact. energy: 2.477 local terms energy: -414.329671 where: bonds (distance) C4'-P energy: -86.750 bonds (distance) P-C4' energy: -81.340 flat angles C4'-P-C4' energy: -107.891 flat angles P-C4'-P energy: -52.836 tors. eta vs tors. theta energy: -85.513 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1101.212902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.212902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.792688 (E_RNA) where: Base-Base interactions energy: -769.946 where: short stacking energy: -289.281 Base-Backbone interact. energy: 3.872 local terms energy: -357.718607 where: bonds (distance) C4'-P energy: -66.745 bonds (distance) P-C4' energy: -91.921 flat angles C4'-P-C4' energy: -87.754 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 22.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1810.782390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.782390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.377415 (E_RNA) where: Base-Base interactions energy: -1256.693 where: short stacking energy: -522.832 Base-Backbone interact. energy: 1.551 local terms energy: -557.234838 where: bonds (distance) C4'-P energy: -107.102 bonds (distance) P-C4' energy: -113.936 flat angles C4'-P-C4' energy: -122.833 flat angles P-C4'-P energy: -73.962 tors. eta vs tors. theta energy: -139.402 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1748.746410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.746410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.365534 (E_RNA) where: Base-Base interactions energy: -1208.311 where: short stacking energy: -532.614 Base-Backbone interact. energy: -3.671 local terms energy: -538.384048 where: bonds (distance) C4'-P energy: -95.672 bonds (distance) P-C4' energy: -95.098 flat angles C4'-P-C4' energy: -118.509 flat angles P-C4'-P energy: -71.816 tors. eta vs tors. theta energy: -157.288 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1702.503365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.503365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.370663 (E_RNA) where: Base-Base interactions energy: -1192.411 where: short stacking energy: -508.625 Base-Backbone interact. energy: -1.678 local terms energy: -513.281775 where: bonds (distance) C4'-P energy: -90.183 bonds (distance) P-C4' energy: -91.214 flat angles C4'-P-C4' energy: -110.804 flat angles P-C4'-P energy: -69.198 tors. eta vs tors. theta energy: -151.883 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1634.245539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.245539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.210161 (E_RNA) where: Base-Base interactions energy: -1132.256 where: short stacking energy: -481.731 Base-Backbone interact. energy: -3.670 local terms energy: -504.283865 where: bonds (distance) C4'-P energy: -88.151 bonds (distance) P-C4' energy: -99.697 flat angles C4'-P-C4' energy: -104.283 flat angles P-C4'-P energy: -71.374 tors. eta vs tors. theta energy: -140.779 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1554.633377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.633377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.197480 (E_RNA) where: Base-Base interactions energy: -1084.968 where: short stacking energy: -458.489 Base-Backbone interact. energy: -1.103 local terms energy: -470.126472 where: bonds (distance) C4'-P energy: -79.518 bonds (distance) P-C4' energy: -85.139 flat angles C4'-P-C4' energy: -104.308 flat angles P-C4'-P energy: -71.408 tors. eta vs tors. theta energy: -129.753 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1495.991192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.991192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.938954 (E_RNA) where: Base-Base interactions energy: -1032.630 where: short stacking energy: -424.180 Base-Backbone interact. energy: -1.878 local terms energy: -466.431047 where: bonds (distance) C4'-P energy: -88.682 bonds (distance) P-C4' energy: -95.670 flat angles C4'-P-C4' energy: -98.383 flat angles P-C4'-P energy: -66.993 tors. eta vs tors. theta energy: -116.703 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1412.120996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.120996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.914422 (E_RNA) where: Base-Base interactions energy: -993.294 where: short stacking energy: -383.444 Base-Backbone interact. energy: 0.568 local terms energy: -428.188427 where: bonds (distance) C4'-P energy: -86.596 bonds (distance) P-C4' energy: -81.287 flat angles C4'-P-C4' energy: -89.668 flat angles P-C4'-P energy: -64.110 tors. eta vs tors. theta energy: -106.526 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1373.470524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.470524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.689506 (E_RNA) where: Base-Base interactions energy: -945.502 where: short stacking energy: -381.989 Base-Backbone interact. energy: 1.414 local terms energy: -431.602176 where: bonds (distance) C4'-P energy: -84.921 bonds (distance) P-C4' energy: -88.151 flat angles C4'-P-C4' energy: -94.388 flat angles P-C4'-P energy: -58.428 tors. eta vs tors. theta energy: -105.714 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1308.764141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.764141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.718932 (E_RNA) where: Base-Base interactions energy: -903.076 where: short stacking energy: -351.743 Base-Backbone interact. energy: 1.012 local terms energy: -420.654843 where: bonds (distance) C4'-P energy: -83.965 bonds (distance) P-C4' energy: -99.413 flat angles C4'-P-C4' energy: -84.869 flat angles P-C4'-P energy: -61.628 tors. eta vs tors. theta energy: -90.781 Dist. restrs. and SS energy: 13.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1062.649347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.649347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.913478 (E_RNA) where: Base-Base interactions energy: -710.293 where: short stacking energy: -276.307 Base-Backbone interact. energy: -1.376 local terms energy: -369.244367 where: bonds (distance) C4'-P energy: -82.925 bonds (distance) P-C4' energy: -81.201 flat angles C4'-P-C4' energy: -98.564 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: 18.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1806.095446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.095446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.891012 (E_RNA) where: Base-Base interactions energy: -1254.623 where: short stacking energy: -529.715 Base-Backbone interact. energy: -1.090 local terms energy: -552.178331 where: bonds (distance) C4'-P energy: -104.363 bonds (distance) P-C4' energy: -111.450 flat angles C4'-P-C4' energy: -116.138 flat angles P-C4'-P energy: -73.785 tors. eta vs tors. theta energy: -146.442 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1784.971109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.971109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.210822 (E_RNA) where: Base-Base interactions energy: -1239.818 where: short stacking energy: -536.363 Base-Backbone interact. energy: 5.587 local terms energy: -552.980550 where: bonds (distance) C4'-P energy: -97.241 bonds (distance) P-C4' energy: -98.292 flat angles C4'-P-C4' energy: -116.347 flat angles P-C4'-P energy: -84.557 tors. eta vs tors. theta energy: -156.543 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1677.432429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.432429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.836138 (E_RNA) where: Base-Base interactions energy: -1173.996 where: short stacking energy: -488.987 Base-Backbone interact. energy: -1.217 local terms energy: -503.623019 where: bonds (distance) C4'-P energy: -87.828 bonds (distance) P-C4' energy: -100.192 flat angles C4'-P-C4' energy: -102.279 flat angles P-C4'-P energy: -74.532 tors. eta vs tors. theta energy: -138.793 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1681.017188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.017188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.742040 (E_RNA) where: Base-Base interactions energy: -1179.786 where: short stacking energy: -499.023 Base-Backbone interact. energy: 0.820 local terms energy: -506.776197 where: bonds (distance) C4'-P energy: -91.997 bonds (distance) P-C4' energy: -93.185 flat angles C4'-P-C4' energy: -101.020 flat angles P-C4'-P energy: -75.089 tors. eta vs tors. theta energy: -145.486 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1530.899135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.899135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.424879 (E_RNA) where: Base-Base interactions energy: -1066.601 where: short stacking energy: -460.811 Base-Backbone interact. energy: 1.899 local terms energy: -472.723438 where: bonds (distance) C4'-P energy: -78.110 bonds (distance) P-C4' energy: -93.467 flat angles C4'-P-C4' energy: -99.335 flat angles P-C4'-P energy: -71.311 tors. eta vs tors. theta energy: -130.500 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1535.730937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.730937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.843874 (E_RNA) where: Base-Base interactions energy: -1047.612 where: short stacking energy: -450.410 Base-Backbone interact. energy: 0.495 local terms energy: -491.726980 where: bonds (distance) C4'-P energy: -89.324 bonds (distance) P-C4' energy: -91.301 flat angles C4'-P-C4' energy: -111.498 flat angles P-C4'-P energy: -66.800 tors. eta vs tors. theta energy: -132.805 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1418.798567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.798567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.816407 (E_RNA) where: Base-Base interactions energy: -982.267 where: short stacking energy: -395.464 Base-Backbone interact. energy: 1.211 local terms energy: -447.759889 where: bonds (distance) C4'-P energy: -98.326 bonds (distance) P-C4' energy: -86.007 flat angles C4'-P-C4' energy: -100.905 flat angles P-C4'-P energy: -59.241 tors. eta vs tors. theta energy: -103.281 Dist. restrs. and SS energy: 10.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1313.549025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.549025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.292806 (E_RNA) where: Base-Base interactions energy: -907.220 where: short stacking energy: -380.428 Base-Backbone interact. energy: 3.676 local terms energy: -414.748971 where: bonds (distance) C4'-P energy: -89.279 bonds (distance) P-C4' energy: -85.925 flat angles C4'-P-C4' energy: -95.590 flat angles P-C4'-P energy: -57.066 tors. eta vs tors. theta energy: -86.889 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1302.532283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.532283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.990937 (E_RNA) where: Base-Base interactions energy: -919.329 where: short stacking energy: -370.938 Base-Backbone interact. energy: 3.077 local terms energy: -396.738742 where: bonds (distance) C4'-P energy: -82.686 bonds (distance) P-C4' energy: -56.871 flat angles C4'-P-C4' energy: -104.583 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -107.033 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1077.609107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.609107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.768457 (E_RNA) where: Base-Base interactions energy: -768.439 where: short stacking energy: -314.048 Base-Backbone interact. energy: 2.578 local terms energy: -326.907358 where: bonds (distance) C4'-P energy: -54.642 bonds (distance) P-C4' energy: -80.083 flat angles C4'-P-C4' energy: -78.085 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -63.900 Dist. restrs. and SS energy: 15.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1822.766688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.766688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.099495 (E_RNA) where: Base-Base interactions energy: -1272.004 where: short stacking energy: -533.681 Base-Backbone interact. energy: -1.664 local terms energy: -550.431626 where: bonds (distance) C4'-P energy: -93.385 bonds (distance) P-C4' energy: -104.356 flat angles C4'-P-C4' energy: -116.420 flat angles P-C4'-P energy: -72.106 tors. eta vs tors. theta energy: -164.165 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1784.838054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.838054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.684091 (E_RNA) where: Base-Base interactions energy: -1243.494 where: short stacking energy: -531.958 Base-Backbone interact. energy: 2.856 local terms energy: -545.045625 where: bonds (distance) C4'-P energy: -94.925 bonds (distance) P-C4' energy: -103.087 flat angles C4'-P-C4' energy: -120.469 flat angles P-C4'-P energy: -75.713 tors. eta vs tors. theta energy: -150.850 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1686.758171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.758171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.206932 (E_RNA) where: Base-Base interactions energy: -1173.455 where: short stacking energy: -496.792 Base-Backbone interact. energy: -3.324 local terms energy: -511.428538 where: bonds (distance) C4'-P energy: -89.849 bonds (distance) P-C4' energy: -98.708 flat angles C4'-P-C4' energy: -109.648 flat angles P-C4'-P energy: -72.577 tors. eta vs tors. theta energy: -140.646 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1695.974505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.974505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.887892 (E_RNA) where: Base-Base interactions energy: -1163.119 where: short stacking energy: -492.356 Base-Backbone interact. energy: -2.029 local terms energy: -538.739953 where: bonds (distance) C4'-P energy: -92.753 bonds (distance) P-C4' energy: -100.631 flat angles C4'-P-C4' energy: -118.726 flat angles P-C4'-P energy: -78.573 tors. eta vs tors. theta energy: -148.056 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1566.332406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.332406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.022443 (E_RNA) where: Base-Base interactions energy: -1073.230 where: short stacking energy: -450.996 Base-Backbone interact. energy: -1.653 local terms energy: -498.140068 where: bonds (distance) C4'-P energy: -105.479 bonds (distance) P-C4' energy: -90.883 flat angles C4'-P-C4' energy: -110.842 flat angles P-C4'-P energy: -64.920 tors. eta vs tors. theta energy: -126.016 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1509.214959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.214959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.556176 (E_RNA) where: Base-Base interactions energy: -1044.992 where: short stacking energy: -433.369 Base-Backbone interact. energy: 1.005 local terms energy: -468.569868 where: bonds (distance) C4'-P energy: -86.201 bonds (distance) P-C4' energy: -85.735 flat angles C4'-P-C4' energy: -97.335 flat angles P-C4'-P energy: -76.906 tors. eta vs tors. theta energy: -122.392 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1360.812028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.812028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.745216 (E_RNA) where: Base-Base interactions energy: -934.456 where: short stacking energy: -410.156 Base-Backbone interact. energy: 0.688 local terms energy: -437.977421 where: bonds (distance) C4'-P energy: -98.006 bonds (distance) P-C4' energy: -85.720 flat angles C4'-P-C4' energy: -99.626 flat angles P-C4'-P energy: -51.399 tors. eta vs tors. theta energy: -103.225 Dist. restrs. and SS energy: 10.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1358.515032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.515032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.491426 (E_RNA) where: Base-Base interactions energy: -952.297 where: short stacking energy: -397.767 Base-Backbone interact. energy: 2.297 local terms energy: -410.491343 where: bonds (distance) C4'-P energy: -74.067 bonds (distance) P-C4' energy: -86.176 flat angles C4'-P-C4' energy: -87.851 flat angles P-C4'-P energy: -64.798 tors. eta vs tors. theta energy: -97.599 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1274.600873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.600873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.311149 (E_RNA) where: Base-Base interactions energy: -918.560 where: short stacking energy: -371.825 Base-Backbone interact. energy: -4.411 local terms energy: -362.340209 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -79.478 flat angles C4'-P-C4' energy: -98.286 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -85.252 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1140.794444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.794444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.834983 (E_RNA) where: Base-Base interactions energy: -793.171 where: short stacking energy: -312.612 Base-Backbone interact. energy: 0.823 local terms energy: -356.486796 where: bonds (distance) C4'-P energy: -70.336 bonds (distance) P-C4' energy: -89.845 flat angles C4'-P-C4' energy: -79.693 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1803.754833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.754833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.594976 (E_RNA) where: Base-Base interactions energy: -1258.980 where: short stacking energy: -525.055 Base-Backbone interact. energy: -3.545 local terms energy: -542.070372 where: bonds (distance) C4'-P energy: -102.152 bonds (distance) P-C4' energy: -113.092 flat angles C4'-P-C4' energy: -105.274 flat angles P-C4'-P energy: -72.275 tors. eta vs tors. theta energy: -149.277 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1744.934728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.934728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.973011 (E_RNA) where: Base-Base interactions energy: -1195.248 where: short stacking energy: -499.225 Base-Backbone interact. energy: -1.534 local terms energy: -551.190597 where: bonds (distance) C4'-P energy: -94.759 bonds (distance) P-C4' energy: -112.100 flat angles C4'-P-C4' energy: -121.605 flat angles P-C4'-P energy: -83.575 tors. eta vs tors. theta energy: -139.152 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1722.954209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.954209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.421601 (E_RNA) where: Base-Base interactions energy: -1206.403 where: short stacking energy: -498.536 Base-Backbone interact. energy: -2.364 local terms energy: -515.654345 where: bonds (distance) C4'-P energy: -92.018 bonds (distance) P-C4' energy: -98.622 flat angles C4'-P-C4' energy: -111.124 flat angles P-C4'-P energy: -62.465 tors. eta vs tors. theta energy: -151.426 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1645.022211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.022211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.945700 (E_RNA) where: Base-Base interactions energy: -1138.065 where: short stacking energy: -485.481 Base-Backbone interact. energy: -1.617 local terms energy: -509.264511 where: bonds (distance) C4'-P energy: -92.199 bonds (distance) P-C4' energy: -102.614 flat angles C4'-P-C4' energy: -99.190 flat angles P-C4'-P energy: -71.170 tors. eta vs tors. theta energy: -144.091 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1575.900712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.900712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.384606 (E_RNA) where: Base-Base interactions energy: -1075.990 where: short stacking energy: -435.760 Base-Backbone interact. energy: -0.868 local terms energy: -503.526611 where: bonds (distance) C4'-P energy: -96.230 bonds (distance) P-C4' energy: -105.616 flat angles C4'-P-C4' energy: -109.677 flat angles P-C4'-P energy: -69.536 tors. eta vs tors. theta energy: -122.467 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1535.658519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.658519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.164503 (E_RNA) where: Base-Base interactions energy: -1066.511 where: short stacking energy: -479.326 Base-Backbone interact. energy: 2.939 local terms energy: -473.593030 where: bonds (distance) C4'-P energy: -73.728 bonds (distance) P-C4' energy: -96.273 flat angles C4'-P-C4' energy: -104.553 flat angles P-C4'-P energy: -68.487 tors. eta vs tors. theta energy: -130.551 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1366.944929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.944929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.023188 (E_RNA) where: Base-Base interactions energy: -905.331 where: short stacking energy: -377.764 Base-Backbone interact. energy: -1.505 local terms energy: -472.187531 where: bonds (distance) C4'-P energy: -86.649 bonds (distance) P-C4' energy: -99.869 flat angles C4'-P-C4' energy: -101.391 flat angles P-C4'-P energy: -68.226 tors. eta vs tors. theta energy: -116.052 Dist. restrs. and SS energy: 12.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1330.576800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.576800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.934566 (E_RNA) where: Base-Base interactions energy: -939.537 where: short stacking energy: -375.734 Base-Backbone interact. energy: 4.095 local terms energy: -400.492810 where: bonds (distance) C4'-P energy: -77.691 bonds (distance) P-C4' energy: -89.332 flat angles C4'-P-C4' energy: -91.807 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -91.176 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1300.051711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.051711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.068721 (E_RNA) where: Base-Base interactions energy: -917.369 where: short stacking energy: -374.918 Base-Backbone interact. energy: 10.893 local terms energy: -403.592065 where: bonds (distance) C4'-P energy: -80.536 bonds (distance) P-C4' energy: -92.589 flat angles C4'-P-C4' energy: -90.075 flat angles P-C4'-P energy: -54.125 tors. eta vs tors. theta energy: -86.269 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1109.821104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.821104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.967082 (E_RNA) where: Base-Base interactions energy: -769.247 where: short stacking energy: -310.358 Base-Backbone interact. energy: 0.724 local terms energy: -363.444043 where: bonds (distance) C4'-P energy: -82.073 bonds (distance) P-C4' energy: -72.414 flat angles C4'-P-C4' energy: -79.726 flat angles P-C4'-P energy: -57.836 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: 22.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1787.376792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.376792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.143644 (E_RNA) where: Base-Base interactions energy: -1239.867 where: short stacking energy: -525.234 Base-Backbone interact. energy: -3.252 local terms energy: -545.024219 where: bonds (distance) C4'-P energy: -105.266 bonds (distance) P-C4' energy: -93.232 flat angles C4'-P-C4' energy: -117.464 flat angles P-C4'-P energy: -76.965 tors. eta vs tors. theta energy: -152.098 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1732.612853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.612853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.239450 (E_RNA) where: Base-Base interactions energy: -1196.690 where: short stacking energy: -492.835 Base-Backbone interact. energy: -3.392 local terms energy: -534.157945 where: bonds (distance) C4'-P energy: -107.760 bonds (distance) P-C4' energy: -97.166 flat angles C4'-P-C4' energy: -107.998 flat angles P-C4'-P energy: -81.631 tors. eta vs tors. theta energy: -139.603 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1758.388365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.388365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.002942 (E_RNA) where: Base-Base interactions energy: -1208.750 where: short stacking energy: -502.525 Base-Backbone interact. energy: -2.491 local terms energy: -549.762538 where: bonds (distance) C4'-P energy: -100.518 bonds (distance) P-C4' energy: -103.076 flat angles C4'-P-C4' energy: -109.936 flat angles P-C4'-P energy: -85.658 tors. eta vs tors. theta energy: -150.575 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1658.144808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.144808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.659363 (E_RNA) where: Base-Base interactions energy: -1138.130 where: short stacking energy: -474.367 Base-Backbone interact. energy: 2.319 local terms energy: -526.848878 where: bonds (distance) C4'-P energy: -103.367 bonds (distance) P-C4' energy: -93.248 flat angles C4'-P-C4' energy: -114.413 flat angles P-C4'-P energy: -75.992 tors. eta vs tors. theta energy: -139.829 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1576.002396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.002396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.218556 (E_RNA) where: Base-Base interactions energy: -1103.340 where: short stacking energy: -462.321 Base-Backbone interact. energy: 2.614 local terms energy: -480.492705 where: bonds (distance) C4'-P energy: -89.425 bonds (distance) P-C4' energy: -90.013 flat angles C4'-P-C4' energy: -105.340 flat angles P-C4'-P energy: -67.248 tors. eta vs tors. theta energy: -128.466 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1508.542830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.542830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.113693 (E_RNA) where: Base-Base interactions energy: -1033.875 where: short stacking energy: -421.389 Base-Backbone interact. energy: 4.540 local terms energy: -481.778584 where: bonds (distance) C4'-P energy: -102.030 bonds (distance) P-C4' energy: -88.754 flat angles C4'-P-C4' energy: -104.634 flat angles P-C4'-P energy: -76.249 tors. eta vs tors. theta energy: -110.112 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1377.446742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.446742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.144852 (E_RNA) where: Base-Base interactions energy: -951.052 where: short stacking energy: -414.470 Base-Backbone interact. energy: 5.106 local terms energy: -449.198586 where: bonds (distance) C4'-P energy: -81.944 bonds (distance) P-C4' energy: -90.918 flat angles C4'-P-C4' energy: -102.210 flat angles P-C4'-P energy: -65.446 tors. eta vs tors. theta energy: -108.680 Dist. restrs. and SS energy: 17.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1320.976333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.976333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.547167 (E_RNA) where: Base-Base interactions energy: -943.733 where: short stacking energy: -370.725 Base-Backbone interact. energy: -1.872 local terms energy: -381.942750 where: bonds (distance) C4'-P energy: -77.104 bonds (distance) P-C4' energy: -75.141 flat angles C4'-P-C4' energy: -91.093 flat angles P-C4'-P energy: -54.053 tors. eta vs tors. theta energy: -84.552 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1261.510601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.510601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.790324 (E_RNA) where: Base-Base interactions energy: -865.455 where: short stacking energy: -338.797 Base-Backbone interact. energy: 0.201 local terms energy: -404.536867 where: bonds (distance) C4'-P energy: -90.634 bonds (distance) P-C4' energy: -90.379 flat angles C4'-P-C4' energy: -79.961 flat angles P-C4'-P energy: -55.953 tors. eta vs tors. theta energy: -87.610 Dist. restrs. and SS energy: 8.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1109.461734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.461734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.767474 (E_RNA) where: Base-Base interactions energy: -743.809 where: short stacking energy: -339.833 Base-Backbone interact. energy: 0.618 local terms energy: -389.576530 where: bonds (distance) C4'-P energy: -84.094 bonds (distance) P-C4' energy: -85.559 flat angles C4'-P-C4' energy: -77.546 flat angles P-C4'-P energy: -57.568 tors. eta vs tors. theta energy: -84.809 Dist. restrs. and SS energy: 23.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1811.076328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.076328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.978847 (E_RNA) where: Base-Base interactions energy: -1247.150 where: short stacking energy: -538.477 Base-Backbone interact. energy: 3.707 local terms energy: -568.536235 where: bonds (distance) C4'-P energy: -103.558 bonds (distance) P-C4' energy: -104.266 flat angles C4'-P-C4' energy: -113.582 flat angles P-C4'-P energy: -89.141 tors. eta vs tors. theta energy: -157.989 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1745.151519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.151519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.459019 (E_RNA) where: Base-Base interactions energy: -1226.360 where: short stacking energy: -506.105 Base-Backbone interact. energy: -1.815 local terms energy: -519.284207 where: bonds (distance) C4'-P energy: -89.716 bonds (distance) P-C4' energy: -99.614 flat angles C4'-P-C4' energy: -114.579 flat angles P-C4'-P energy: -77.393 tors. eta vs tors. theta energy: -137.982 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1697.438540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.438540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.812978 (E_RNA) where: Base-Base interactions energy: -1187.279 where: short stacking energy: -486.268 Base-Backbone interact. energy: -3.515 local terms energy: -512.018914 where: bonds (distance) C4'-P energy: -93.926 bonds (distance) P-C4' energy: -99.264 flat angles C4'-P-C4' energy: -110.698 flat angles P-C4'-P energy: -61.537 tors. eta vs tors. theta energy: -146.593 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1676.619217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.619217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.173182 (E_RNA) where: Base-Base interactions energy: -1175.446 where: short stacking energy: -494.184 Base-Backbone interact. energy: -4.004 local terms energy: -501.723170 where: bonds (distance) C4'-P energy: -79.203 bonds (distance) P-C4' energy: -100.502 flat angles C4'-P-C4' energy: -107.018 flat angles P-C4'-P energy: -74.095 tors. eta vs tors. theta energy: -140.905 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1617.302641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.302641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.588551 (E_RNA) where: Base-Base interactions energy: -1118.851 where: short stacking energy: -459.425 Base-Backbone interact. energy: -0.727 local terms energy: -502.010723 where: bonds (distance) C4'-P energy: -90.691 bonds (distance) P-C4' energy: -98.970 flat angles C4'-P-C4' energy: -115.151 flat angles P-C4'-P energy: -65.074 tors. eta vs tors. theta energy: -132.123 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1475.098421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.098421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.366848 (E_RNA) where: Base-Base interactions energy: -1029.533 where: short stacking energy: -417.849 Base-Backbone interact. energy: -0.965 local terms energy: -445.869187 where: bonds (distance) C4'-P energy: -96.695 bonds (distance) P-C4' energy: -85.323 flat angles C4'-P-C4' energy: -97.070 flat angles P-C4'-P energy: -51.015 tors. eta vs tors. theta energy: -115.767 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1404.484286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.484286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.235470 (E_RNA) where: Base-Base interactions energy: -969.399 where: short stacking energy: -377.581 Base-Backbone interact. energy: 1.442 local terms energy: -443.278482 where: bonds (distance) C4'-P energy: -83.059 bonds (distance) P-C4' energy: -97.166 flat angles C4'-P-C4' energy: -103.063 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -102.388 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1331.110488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.110488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.442461 (E_RNA) where: Base-Base interactions energy: -888.067 where: short stacking energy: -378.822 Base-Backbone interact. energy: -3.811 local terms energy: -450.564352 where: bonds (distance) C4'-P energy: -79.963 bonds (distance) P-C4' energy: -100.135 flat angles C4'-P-C4' energy: -100.055 flat angles P-C4'-P energy: -71.973 tors. eta vs tors. theta energy: -98.438 Dist. restrs. and SS energy: 11.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1303.526401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.526401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.202662 (E_RNA) where: Base-Base interactions energy: -929.986 where: short stacking energy: -377.098 Base-Backbone interact. energy: 2.603 local terms energy: -378.819654 where: bonds (distance) C4'-P energy: -66.824 bonds (distance) P-C4' energy: -80.094 flat angles C4'-P-C4' energy: -87.051 flat angles P-C4'-P energy: -48.339 tors. eta vs tors. theta energy: -96.512 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1120.231868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.231868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.060461 (E_RNA) where: Base-Base interactions energy: -787.042 where: short stacking energy: -317.588 Base-Backbone interact. energy: 0.007 local terms energy: -345.025527 where: bonds (distance) C4'-P energy: -71.847 bonds (distance) P-C4' energy: -80.724 flat angles C4'-P-C4' energy: -67.740 flat angles P-C4'-P energy: -56.395 tors. eta vs tors. theta energy: -68.320 Dist. restrs. and SS energy: 11.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1822.726122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.726122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.217144 (E_RNA) where: Base-Base interactions energy: -1257.493 where: short stacking energy: -547.754 Base-Backbone interact. energy: -3.167 local terms energy: -562.557540 where: bonds (distance) C4'-P energy: -108.807 bonds (distance) P-C4' energy: -94.289 flat angles C4'-P-C4' energy: -117.819 flat angles P-C4'-P energy: -82.606 tors. eta vs tors. theta energy: -159.036 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1757.095419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.095419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.424225 (E_RNA) where: Base-Base interactions energy: -1239.156 where: short stacking energy: -505.801 Base-Backbone interact. energy: -2.295 local terms energy: -517.972832 where: bonds (distance) C4'-P energy: -88.477 bonds (distance) P-C4' energy: -100.247 flat angles C4'-P-C4' energy: -121.208 flat angles P-C4'-P energy: -71.616 tors. eta vs tors. theta energy: -136.425 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1679.358323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.358323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.168368 (E_RNA) where: Base-Base interactions energy: -1176.930 where: short stacking energy: -496.806 Base-Backbone interact. energy: -0.339 local terms energy: -510.899437 where: bonds (distance) C4'-P energy: -93.281 bonds (distance) P-C4' energy: -90.617 flat angles C4'-P-C4' energy: -116.044 flat angles P-C4'-P energy: -76.183 tors. eta vs tors. theta energy: -134.774 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1649.361385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.361385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.669725 (E_RNA) where: Base-Base interactions energy: -1155.980 where: short stacking energy: -488.492 Base-Backbone interact. energy: -2.919 local terms energy: -494.770620 where: bonds (distance) C4'-P energy: -68.493 bonds (distance) P-C4' energy: -100.132 flat angles C4'-P-C4' energy: -111.163 flat angles P-C4'-P energy: -75.524 tors. eta vs tors. theta energy: -139.459 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1542.794211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.794211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.371665 (E_RNA) where: Base-Base interactions energy: -1074.714 where: short stacking energy: -453.684 Base-Backbone interact. energy: -3.397 local terms energy: -467.261154 where: bonds (distance) C4'-P energy: -88.542 bonds (distance) P-C4' energy: -87.979 flat angles C4'-P-C4' energy: -108.481 flat angles P-C4'-P energy: -52.512 tors. eta vs tors. theta energy: -129.748 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1528.027468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.027468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.362596 (E_RNA) where: Base-Base interactions energy: -1046.815 where: short stacking energy: -419.878 Base-Backbone interact. energy: -2.724 local terms energy: -481.823491 where: bonds (distance) C4'-P energy: -89.524 bonds (distance) P-C4' energy: -103.642 flat angles C4'-P-C4' energy: -94.348 flat angles P-C4'-P energy: -68.973 tors. eta vs tors. theta energy: -125.338 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1378.990540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.990540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.468460 (E_RNA) where: Base-Base interactions energy: -959.340 where: short stacking energy: -388.711 Base-Backbone interact. energy: 0.097 local terms energy: -425.225533 where: bonds (distance) C4'-P energy: -78.224 bonds (distance) P-C4' energy: -85.713 flat angles C4'-P-C4' energy: -93.793 flat angles P-C4'-P energy: -63.467 tors. eta vs tors. theta energy: -104.030 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1323.565973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.565973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.340374 (E_RNA) where: Base-Base interactions energy: -910.775 where: short stacking energy: -388.844 Base-Backbone interact. energy: -2.281 local terms energy: -416.283978 where: bonds (distance) C4'-P energy: -94.117 bonds (distance) P-C4' energy: -84.263 flat angles C4'-P-C4' energy: -75.084 flat angles P-C4'-P energy: -62.470 tors. eta vs tors. theta energy: -100.350 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1304.939029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.939029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.709867 (E_RNA) where: Base-Base interactions energy: -892.823 where: short stacking energy: -373.531 Base-Backbone interact. energy: -2.547 local terms energy: -420.338972 where: bonds (distance) C4'-P energy: -93.800 bonds (distance) P-C4' energy: -74.583 flat angles C4'-P-C4' energy: -95.767 flat angles P-C4'-P energy: -57.690 tors. eta vs tors. theta energy: -98.498 Dist. restrs. and SS energy: 10.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1008.286496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.286496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.087193 (E_RNA) where: Base-Base interactions energy: -692.432 where: short stacking energy: -272.977 Base-Backbone interact. energy: -2.717 local terms energy: -338.938235 where: bonds (distance) C4'-P energy: -88.171 bonds (distance) P-C4' energy: -76.177 flat angles C4'-P-C4' energy: -67.028 flat angles P-C4'-P energy: -57.127 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 25.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1758.932403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.932403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.014019 (E_RNA) where: Base-Base interactions energy: -1234.513 where: short stacking energy: -527.642 Base-Backbone interact. energy: -1.634 local terms energy: -524.867783 where: bonds (distance) C4'-P energy: -100.497 bonds (distance) P-C4' energy: -101.568 flat angles C4'-P-C4' energy: -100.341 flat angles P-C4'-P energy: -72.734 tors. eta vs tors. theta energy: -149.729 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1806.884843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.884843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.920561 (E_RNA) where: Base-Base interactions energy: -1258.791 where: short stacking energy: -544.622 Base-Backbone interact. energy: -1.321 local terms energy: -547.808806 where: bonds (distance) C4'-P energy: -96.569 bonds (distance) P-C4' energy: -110.669 flat angles C4'-P-C4' energy: -119.051 flat angles P-C4'-P energy: -60.560 tors. eta vs tors. theta energy: -160.960 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1684.324449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.324449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.786585 (E_RNA) where: Base-Base interactions energy: -1157.301 where: short stacking energy: -470.412 Base-Backbone interact. energy: -1.619 local terms energy: -529.866232 where: bonds (distance) C4'-P energy: -105.535 bonds (distance) P-C4' energy: -90.960 flat angles C4'-P-C4' energy: -109.969 flat angles P-C4'-P energy: -80.521 tors. eta vs tors. theta energy: -142.881 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1644.630046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.630046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.637824 (E_RNA) where: Base-Base interactions energy: -1136.813 where: short stacking energy: -467.091 Base-Backbone interact. energy: -4.542 local terms energy: -508.283247 where: bonds (distance) C4'-P energy: -92.541 bonds (distance) P-C4' energy: -96.625 flat angles C4'-P-C4' energy: -102.676 flat angles P-C4'-P energy: -78.899 tors. eta vs tors. theta energy: -137.541 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1514.499984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.499984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.735552 (E_RNA) where: Base-Base interactions energy: -1052.441 where: short stacking energy: -440.151 Base-Backbone interact. energy: 0.527 local terms energy: -465.821016 where: bonds (distance) C4'-P energy: -80.252 bonds (distance) P-C4' energy: -93.359 flat angles C4'-P-C4' energy: -99.703 flat angles P-C4'-P energy: -72.138 tors. eta vs tors. theta energy: -120.368 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1518.253551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.253551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.216056 (E_RNA) where: Base-Base interactions energy: -1066.490 where: short stacking energy: -431.728 Base-Backbone interact. energy: -1.209 local terms energy: -455.517587 where: bonds (distance) C4'-P energy: -86.288 bonds (distance) P-C4' energy: -73.212 flat angles C4'-P-C4' energy: -94.057 flat angles P-C4'-P energy: -77.691 tors. eta vs tors. theta energy: -124.270 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1389.880896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.880896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.170246 (E_RNA) where: Base-Base interactions energy: -951.236 where: short stacking energy: -377.334 Base-Backbone interact. energy: 5.920 local terms energy: -446.854324 where: bonds (distance) C4'-P energy: -92.597 bonds (distance) P-C4' energy: -85.009 flat angles C4'-P-C4' energy: -99.847 flat angles P-C4'-P energy: -60.306 tors. eta vs tors. theta energy: -109.095 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1341.019671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.019671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.319500 (E_RNA) where: Base-Base interactions energy: -927.981 where: short stacking energy: -361.715 Base-Backbone interact. energy: 3.402 local terms energy: -419.741010 where: bonds (distance) C4'-P energy: -73.125 bonds (distance) P-C4' energy: -86.734 flat angles C4'-P-C4' energy: -102.752 flat angles P-C4'-P energy: -64.124 tors. eta vs tors. theta energy: -93.006 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1289.472234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.472234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.475233 (E_RNA) where: Base-Base interactions energy: -884.979 where: short stacking energy: -369.841 Base-Backbone interact. energy: -2.743 local terms energy: -414.753607 where: bonds (distance) C4'-P energy: -82.068 bonds (distance) P-C4' energy: -79.789 flat angles C4'-P-C4' energy: -97.404 flat angles P-C4'-P energy: -61.200 tors. eta vs tors. theta energy: -94.293 Dist. restrs. and SS energy: 13.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1027.175319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.175319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.598935 (E_RNA) where: Base-Base interactions energy: -696.211 where: short stacking energy: -280.674 Base-Backbone interact. energy: -2.221 local terms energy: -352.166311 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -86.540 flat angles C4'-P-C4' energy: -87.152 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -75.944 Dist. restrs. and SS energy: 23.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1796.360909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.360909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.553589 (E_RNA) where: Base-Base interactions energy: -1243.224 where: short stacking energy: -526.775 Base-Backbone interact. energy: -1.714 local terms energy: -554.616216 where: bonds (distance) C4'-P energy: -102.541 bonds (distance) P-C4' energy: -110.103 flat angles C4'-P-C4' energy: -114.817 flat angles P-C4'-P energy: -82.067 tors. eta vs tors. theta energy: -145.088 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1780.884207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.884207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.447428 (E_RNA) where: Base-Base interactions energy: -1243.052 where: short stacking energy: -535.032 Base-Backbone interact. energy: -3.283 local terms energy: -535.112074 where: bonds (distance) C4'-P energy: -93.496 bonds (distance) P-C4' energy: -97.180 flat angles C4'-P-C4' energy: -113.158 flat angles P-C4'-P energy: -78.530 tors. eta vs tors. theta energy: -152.748 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1664.391445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.391445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.354027 (E_RNA) where: Base-Base interactions energy: -1131.910 where: short stacking energy: -471.574 Base-Backbone interact. energy: -2.757 local terms energy: -531.687431 where: bonds (distance) C4'-P energy: -93.464 bonds (distance) P-C4' energy: -116.646 flat angles C4'-P-C4' energy: -113.395 flat angles P-C4'-P energy: -63.945 tors. eta vs tors. theta energy: -144.237 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1587.879817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.879817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.309206 (E_RNA) where: Base-Base interactions energy: -1088.092 where: short stacking energy: -475.592 Base-Backbone interact. energy: 1.368 local terms energy: -504.584962 where: bonds (distance) C4'-P energy: -84.182 bonds (distance) P-C4' energy: -99.171 flat angles C4'-P-C4' energy: -113.464 flat angles P-C4'-P energy: -75.116 tors. eta vs tors. theta energy: -132.652 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1593.117634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.117634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.118322 (E_RNA) where: Base-Base interactions energy: -1116.549 where: short stacking energy: -486.383 Base-Backbone interact. energy: -0.221 local terms energy: -486.348003 where: bonds (distance) C4'-P energy: -85.981 bonds (distance) P-C4' energy: -98.598 flat angles C4'-P-C4' energy: -106.505 flat angles P-C4'-P energy: -59.642 tors. eta vs tors. theta energy: -135.622 Dist. restrs. and SS energy: 10.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1495.348831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.348831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.914473 (E_RNA) where: Base-Base interactions energy: -1022.504 where: short stacking energy: -412.186 Base-Backbone interact. energy: -1.340 local terms energy: -473.070125 where: bonds (distance) C4'-P energy: -97.363 bonds (distance) P-C4' energy: -95.074 flat angles C4'-P-C4' energy: -110.136 flat angles P-C4'-P energy: -55.869 tors. eta vs tors. theta energy: -114.627 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1405.889595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.889595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.593086 (E_RNA) where: Base-Base interactions energy: -975.738 where: short stacking energy: -388.289 Base-Backbone interact. energy: 0.789 local terms energy: -437.644448 where: bonds (distance) C4'-P energy: -94.475 bonds (distance) P-C4' energy: -92.043 flat angles C4'-P-C4' energy: -85.527 flat angles P-C4'-P energy: -66.450 tors. eta vs tors. theta energy: -99.149 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1307.987088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.987088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.735594 (E_RNA) where: Base-Base interactions energy: -905.022 where: short stacking energy: -356.034 Base-Backbone interact. energy: -3.716 local terms energy: -419.997999 where: bonds (distance) C4'-P energy: -79.099 bonds (distance) P-C4' energy: -100.872 flat angles C4'-P-C4' energy: -95.008 flat angles P-C4'-P energy: -64.636 tors. eta vs tors. theta energy: -80.383 Dist. restrs. and SS energy: 20.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1252.887514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.887514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.327738 (E_RNA) where: Base-Base interactions energy: -869.521 where: short stacking energy: -342.272 Base-Backbone interact. energy: 0.668 local terms energy: -396.474143 where: bonds (distance) C4'-P energy: -76.256 bonds (distance) P-C4' energy: -80.287 flat angles C4'-P-C4' energy: -92.808 flat angles P-C4'-P energy: -60.272 tors. eta vs tors. theta energy: -86.851 Dist. restrs. and SS energy: 12.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1076.627329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.627329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.133564 (E_RNA) where: Base-Base interactions energy: -767.700 where: short stacking energy: -303.668 Base-Backbone interact. energy: 6.337 local terms energy: -330.770781 where: bonds (distance) C4'-P energy: -90.775 bonds (distance) P-C4' energy: -76.070 flat angles C4'-P-C4' energy: -71.533 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 15.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1827.489359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.489359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.137829 (E_RNA) where: Base-Base interactions energy: -1239.560 where: short stacking energy: -538.421 Base-Backbone interact. energy: -1.751 local terms energy: -587.826886 where: bonds (distance) C4'-P energy: -111.476 bonds (distance) P-C4' energy: -117.238 flat angles C4'-P-C4' energy: -118.340 flat angles P-C4'-P energy: -86.598 tors. eta vs tors. theta energy: -154.176 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1754.555239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.555239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.988475 (E_RNA) where: Base-Base interactions energy: -1220.442 where: short stacking energy: -501.594 Base-Backbone interact. energy: -1.688 local terms energy: -534.859094 where: bonds (distance) C4'-P energy: -106.854 bonds (distance) P-C4' energy: -93.210 flat angles C4'-P-C4' energy: -117.871 flat angles P-C4'-P energy: -75.349 tors. eta vs tors. theta energy: -141.575 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1679.209550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.209550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.366466 (E_RNA) where: Base-Base interactions energy: -1148.382 where: short stacking energy: -456.857 Base-Backbone interact. energy: -2.461 local terms energy: -530.523481 where: bonds (distance) C4'-P energy: -101.566 bonds (distance) P-C4' energy: -101.954 flat angles C4'-P-C4' energy: -114.846 flat angles P-C4'-P energy: -84.111 tors. eta vs tors. theta energy: -128.046 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1635.441213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.441213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.213242 (E_RNA) where: Base-Base interactions energy: -1126.753 where: short stacking energy: -502.409 Base-Backbone interact. energy: -4.127 local terms energy: -509.333460 where: bonds (distance) C4'-P energy: -101.580 bonds (distance) P-C4' energy: -101.423 flat angles C4'-P-C4' energy: -102.085 flat angles P-C4'-P energy: -61.412 tors. eta vs tors. theta energy: -142.834 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1609.651137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.651137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.812790 (E_RNA) where: Base-Base interactions energy: -1143.708 where: short stacking energy: -473.562 Base-Backbone interact. energy: 2.203 local terms energy: -471.307591 where: bonds (distance) C4'-P energy: -80.821 bonds (distance) P-C4' energy: -96.116 flat angles C4'-P-C4' energy: -100.550 flat angles P-C4'-P energy: -59.446 tors. eta vs tors. theta energy: -134.375 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1482.253868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.253868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.031940 (E_RNA) where: Base-Base interactions energy: -1036.814 where: short stacking energy: -409.784 Base-Backbone interact. energy: -1.435 local terms energy: -445.783235 where: bonds (distance) C4'-P energy: -80.458 bonds (distance) P-C4' energy: -82.503 flat angles C4'-P-C4' energy: -102.047 flat angles P-C4'-P energy: -59.393 tors. eta vs tors. theta energy: -121.382 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1352.020980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.020980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.056379 (E_RNA) where: Base-Base interactions energy: -923.376 where: short stacking energy: -385.973 Base-Backbone interact. energy: -2.528 local terms energy: -441.151975 where: bonds (distance) C4'-P energy: -99.541 bonds (distance) P-C4' energy: -87.045 flat angles C4'-P-C4' energy: -89.103 flat angles P-C4'-P energy: -67.958 tors. eta vs tors. theta energy: -97.505 Dist. restrs. and SS energy: 15.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1377.457690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.457690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.669673 (E_RNA) where: Base-Base interactions energy: -971.784 where: short stacking energy: -397.930 Base-Backbone interact. energy: 0.602 local terms energy: -414.487197 where: bonds (distance) C4'-P energy: -83.263 bonds (distance) P-C4' energy: -80.131 flat angles C4'-P-C4' energy: -91.111 flat angles P-C4'-P energy: -54.079 tors. eta vs tors. theta energy: -105.904 Dist. restrs. and SS energy: 8.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1284.346533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.346533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.787145 (E_RNA) where: Base-Base interactions energy: -875.663 where: short stacking energy: -360.898 Base-Backbone interact. energy: -1.757 local terms energy: -413.367595 where: bonds (distance) C4'-P energy: -88.208 bonds (distance) P-C4' energy: -78.043 flat angles C4'-P-C4' energy: -96.868 flat angles P-C4'-P energy: -64.393 tors. eta vs tors. theta energy: -85.856 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1080.162783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.162783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.218019 (E_RNA) where: Base-Base interactions energy: -762.907 where: short stacking energy: -288.178 Base-Backbone interact. energy: 10.130 local terms energy: -338.441542 where: bonds (distance) C4'-P energy: -85.143 bonds (distance) P-C4' energy: -82.386 flat angles C4'-P-C4' energy: -72.505 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 11.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1814.425292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.425292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.089973 (E_RNA) where: Base-Base interactions energy: -1254.673 where: short stacking energy: -546.602 Base-Backbone interact. energy: -2.836 local terms energy: -557.580965 where: bonds (distance) C4'-P energy: -99.742 bonds (distance) P-C4' energy: -103.038 flat angles C4'-P-C4' energy: -111.982 flat angles P-C4'-P energy: -84.110 tors. eta vs tors. theta energy: -158.709 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1736.963477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.963477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.860100 (E_RNA) where: Base-Base interactions energy: -1220.426 where: short stacking energy: -501.167 Base-Backbone interact. energy: 1.806 local terms energy: -519.240568 where: bonds (distance) C4'-P energy: -104.545 bonds (distance) P-C4' energy: -94.653 flat angles C4'-P-C4' energy: -99.240 flat angles P-C4'-P energy: -77.994 tors. eta vs tors. theta energy: -142.809 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1698.090935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.090935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.933077 (E_RNA) where: Base-Base interactions energy: -1162.608 where: short stacking energy: -469.462 Base-Backbone interact. energy: 0.042 local terms energy: -538.367448 where: bonds (distance) C4'-P energy: -102.410 bonds (distance) P-C4' energy: -103.671 flat angles C4'-P-C4' energy: -119.638 flat angles P-C4'-P energy: -79.719 tors. eta vs tors. theta energy: -132.930 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1688.479072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.479072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.969457 (E_RNA) where: Base-Base interactions energy: -1178.995 where: short stacking energy: -480.864 Base-Backbone interact. energy: -3.228 local terms energy: -510.746187 where: bonds (distance) C4'-P energy: -96.779 bonds (distance) P-C4' energy: -100.088 flat angles C4'-P-C4' energy: -112.106 flat angles P-C4'-P energy: -63.116 tors. eta vs tors. theta energy: -138.656 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1546.344760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.344760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.018700 (E_RNA) where: Base-Base interactions energy: -1054.075 where: short stacking energy: -429.921 Base-Backbone interact. energy: -3.601 local terms energy: -491.342701 where: bonds (distance) C4'-P energy: -87.168 bonds (distance) P-C4' energy: -92.810 flat angles C4'-P-C4' energy: -117.405 flat angles P-C4'-P energy: -70.854 tors. eta vs tors. theta energy: -123.104 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1486.974990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.974990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.425777 (E_RNA) where: Base-Base interactions energy: -1039.862 where: short stacking energy: -415.429 Base-Backbone interact. energy: 0.304 local terms energy: -452.867412 where: bonds (distance) C4'-P energy: -84.796 bonds (distance) P-C4' energy: -90.589 flat angles C4'-P-C4' energy: -95.613 flat angles P-C4'-P energy: -66.339 tors. eta vs tors. theta energy: -115.530 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1355.431412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.431412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.403164 (E_RNA) where: Base-Base interactions energy: -949.445 where: short stacking energy: -384.283 Base-Backbone interact. energy: -1.188 local terms energy: -414.770413 where: bonds (distance) C4'-P energy: -93.590 bonds (distance) P-C4' energy: -76.983 flat angles C4'-P-C4' energy: -92.803 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -104.227 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1364.908343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.908343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.909147 (E_RNA) where: Base-Base interactions energy: -962.357 where: short stacking energy: -390.358 Base-Backbone interact. energy: 6.477 local terms energy: -416.029117 where: bonds (distance) C4'-P energy: -75.816 bonds (distance) P-C4' energy: -93.758 flat angles C4'-P-C4' energy: -90.239 flat angles P-C4'-P energy: -51.098 tors. eta vs tors. theta energy: -105.119 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1296.887276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.887276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.316495 (E_RNA) where: Base-Base interactions energy: -897.179 where: short stacking energy: -382.201 Base-Backbone interact. energy: -2.696 local terms energy: -405.441817 where: bonds (distance) C4'-P energy: -81.582 bonds (distance) P-C4' energy: -89.455 flat angles C4'-P-C4' energy: -86.554 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -103.858 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1102.144820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.144820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.719876 (E_RNA) where: Base-Base interactions energy: -763.618 where: short stacking energy: -291.543 Base-Backbone interact. energy: 9.350 local terms energy: -358.451387 where: bonds (distance) C4'-P energy: -73.140 bonds (distance) P-C4' energy: -82.240 flat angles C4'-P-C4' energy: -89.188 flat angles P-C4'-P energy: -62.330 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1776.885676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.885676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.867374 (E_RNA) where: Base-Base interactions energy: -1237.608 where: short stacking energy: -493.336 Base-Backbone interact. energy: 2.152 local terms energy: -542.411113 where: bonds (distance) C4'-P energy: -100.284 bonds (distance) P-C4' energy: -105.663 flat angles C4'-P-C4' energy: -107.901 flat angles P-C4'-P energy: -87.357 tors. eta vs tors. theta energy: -141.207 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1765.270470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.270470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.365581 (E_RNA) where: Base-Base interactions energy: -1218.159 where: short stacking energy: -535.895 Base-Backbone interact. energy: -1.436 local terms energy: -546.770674 where: bonds (distance) C4'-P energy: -93.931 bonds (distance) P-C4' energy: -96.981 flat angles C4'-P-C4' energy: -120.068 flat angles P-C4'-P energy: -77.494 tors. eta vs tors. theta energy: -158.296 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1751.494636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.494636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.965289 (E_RNA) where: Base-Base interactions energy: -1239.993 where: short stacking energy: -508.345 Base-Backbone interact. energy: 1.925 local terms energy: -514.897115 where: bonds (distance) C4'-P energy: -110.356 bonds (distance) P-C4' energy: -104.513 flat angles C4'-P-C4' energy: -108.663 flat angles P-C4'-P energy: -62.440 tors. eta vs tors. theta energy: -128.925 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1667.977730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.977730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.800579 (E_RNA) where: Base-Base interactions energy: -1169.688 where: short stacking energy: -503.655 Base-Backbone interact. energy: -1.974 local terms energy: -501.138533 where: bonds (distance) C4'-P energy: -80.018 bonds (distance) P-C4' energy: -94.176 flat angles C4'-P-C4' energy: -110.385 flat angles P-C4'-P energy: -64.126 tors. eta vs tors. theta energy: -152.433 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1579.394761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.394761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.270785 (E_RNA) where: Base-Base interactions energy: -1094.890 where: short stacking energy: -454.911 Base-Backbone interact. energy: 2.761 local terms energy: -491.141998 where: bonds (distance) C4'-P energy: -91.345 bonds (distance) P-C4' energy: -100.704 flat angles C4'-P-C4' energy: -104.359 flat angles P-C4'-P energy: -73.849 tors. eta vs tors. theta energy: -120.886 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1507.803113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.803113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.342001 (E_RNA) where: Base-Base interactions energy: -1045.443 where: short stacking energy: -436.753 Base-Backbone interact. energy: 0.400 local terms energy: -472.299376 where: bonds (distance) C4'-P energy: -93.788 bonds (distance) P-C4' energy: -92.825 flat angles C4'-P-C4' energy: -95.384 flat angles P-C4'-P energy: -60.305 tors. eta vs tors. theta energy: -129.998 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1433.389767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.389767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.218956 (E_RNA) where: Base-Base interactions energy: -985.447 where: short stacking energy: -403.966 Base-Backbone interact. energy: -4.948 local terms energy: -448.823955 where: bonds (distance) C4'-P energy: -88.819 bonds (distance) P-C4' energy: -84.438 flat angles C4'-P-C4' energy: -93.587 flat angles P-C4'-P energy: -72.163 tors. eta vs tors. theta energy: -109.816 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1305.028045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.028045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.999549 (E_RNA) where: Base-Base interactions energy: -892.839 where: short stacking energy: -335.476 Base-Backbone interact. energy: 2.817 local terms energy: -425.978344 where: bonds (distance) C4'-P energy: -76.749 bonds (distance) P-C4' energy: -91.140 flat angles C4'-P-C4' energy: -106.047 flat angles P-C4'-P energy: -63.478 tors. eta vs tors. theta energy: -88.564 Dist. restrs. and SS energy: 10.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1295.507437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.507437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.173965 (E_RNA) where: Base-Base interactions energy: -892.798 where: short stacking energy: -372.120 Base-Backbone interact. energy: 4.611 local terms energy: -417.987622 where: bonds (distance) C4'-P energy: -83.560 bonds (distance) P-C4' energy: -81.161 flat angles C4'-P-C4' energy: -93.070 flat angles P-C4'-P energy: -72.908 tors. eta vs tors. theta energy: -87.288 Dist. restrs. and SS energy: 10.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1172.048494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.048494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.244966 (E_RNA) where: Base-Base interactions energy: -819.096 where: short stacking energy: -323.617 Base-Backbone interact. energy: -5.430 local terms energy: -359.718769 where: bonds (distance) C4'-P energy: -86.439 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -85.574 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -68.547 Dist. restrs. and SS energy: 12.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1781.863937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.863937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.255780 (E_RNA) where: Base-Base interactions energy: -1235.328 where: short stacking energy: -516.069 Base-Backbone interact. energy: -2.603 local terms energy: -546.324588 where: bonds (distance) C4'-P energy: -107.205 bonds (distance) P-C4' energy: -116.173 flat angles C4'-P-C4' energy: -109.782 flat angles P-C4'-P energy: -75.749 tors. eta vs tors. theta energy: -137.416 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1728.979763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.979763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.168288 (E_RNA) where: Base-Base interactions energy: -1177.550 where: short stacking energy: -499.460 Base-Backbone interact. energy: -0.075 local terms energy: -552.543484 where: bonds (distance) C4'-P energy: -102.448 bonds (distance) P-C4' energy: -110.542 flat angles C4'-P-C4' energy: -108.871 flat angles P-C4'-P energy: -75.532 tors. eta vs tors. theta energy: -155.151 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1712.205308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.205308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.734520 (E_RNA) where: Base-Base interactions energy: -1216.117 where: short stacking energy: -508.246 Base-Backbone interact. energy: 6.320 local terms energy: -503.937486 where: bonds (distance) C4'-P energy: -85.824 bonds (distance) P-C4' energy: -92.817 flat angles C4'-P-C4' energy: -117.489 flat angles P-C4'-P energy: -69.250 tors. eta vs tors. theta energy: -138.557 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1650.466358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.466358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.033071 (E_RNA) where: Base-Base interactions energy: -1150.000 where: short stacking energy: -486.654 Base-Backbone interact. energy: 0.742 local terms energy: -505.774107 where: bonds (distance) C4'-P energy: -98.442 bonds (distance) P-C4' energy: -88.865 flat angles C4'-P-C4' energy: -98.857 flat angles P-C4'-P energy: -75.515 tors. eta vs tors. theta energy: -144.095 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1551.995294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.995294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.798270 (E_RNA) where: Base-Base interactions energy: -1055.939 where: short stacking energy: -436.622 Base-Backbone interact. energy: -1.132 local terms energy: -500.726753 where: bonds (distance) C4'-P energy: -93.749 bonds (distance) P-C4' energy: -89.890 flat angles C4'-P-C4' energy: -109.035 flat angles P-C4'-P energy: -72.318 tors. eta vs tors. theta energy: -135.735 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1486.421975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.421975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.842247 (E_RNA) where: Base-Base interactions energy: -1062.478 where: short stacking energy: -429.848 Base-Backbone interact. energy: 0.297 local terms energy: -428.661178 where: bonds (distance) C4'-P energy: -92.288 bonds (distance) P-C4' energy: -80.984 flat angles C4'-P-C4' energy: -98.007 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -115.434 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1481.520920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.520920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.233984 (E_RNA) where: Base-Base interactions energy: -1024.256 where: short stacking energy: -409.945 Base-Backbone interact. energy: -0.660 local terms energy: -458.318206 where: bonds (distance) C4'-P energy: -103.731 bonds (distance) P-C4' energy: -98.250 flat angles C4'-P-C4' energy: -110.782 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -106.380 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1346.249701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.249701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.489775 (E_RNA) where: Base-Base interactions energy: -924.588 where: short stacking energy: -368.077 Base-Backbone interact. energy: 0.904 local terms energy: -433.806352 where: bonds (distance) C4'-P energy: -100.049 bonds (distance) P-C4' energy: -78.929 flat angles C4'-P-C4' energy: -89.723 flat angles P-C4'-P energy: -69.204 tors. eta vs tors. theta energy: -95.902 Dist. restrs. and SS energy: 11.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1252.057395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.057395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.256548 (E_RNA) where: Base-Base interactions energy: -876.782 where: short stacking energy: -358.284 Base-Backbone interact. energy: -2.146 local terms energy: -384.327933 where: bonds (distance) C4'-P energy: -84.292 bonds (distance) P-C4' energy: -68.075 flat angles C4'-P-C4' energy: -97.655 flat angles P-C4'-P energy: -50.486 tors. eta vs tors. theta energy: -83.820 Dist. restrs. and SS energy: 11.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1141.195096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.195096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.301161 (E_RNA) where: Base-Base interactions energy: -805.590 where: short stacking energy: -305.884 Base-Backbone interact. energy: 10.582 local terms energy: -358.293181 where: bonds (distance) C4'-P energy: -75.372 bonds (distance) P-C4' energy: -97.572 flat angles C4'-P-C4' energy: -72.770 flat angles P-C4'-P energy: -49.448 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 12.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1774.700071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.700071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.516538 (E_RNA) where: Base-Base interactions energy: -1238.459 where: short stacking energy: -542.641 Base-Backbone interact. energy: 3.702 local terms energy: -540.758663 where: bonds (distance) C4'-P energy: -104.154 bonds (distance) P-C4' energy: -92.526 flat angles C4'-P-C4' energy: -110.319 flat angles P-C4'-P energy: -74.755 tors. eta vs tors. theta energy: -159.004 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1739.719136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.719136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.823766 (E_RNA) where: Base-Base interactions energy: -1229.411 where: short stacking energy: -476.600 Base-Backbone interact. energy: -1.522 local terms energy: -509.890123 where: bonds (distance) C4'-P energy: -108.282 bonds (distance) P-C4' energy: -93.770 flat angles C4'-P-C4' energy: -100.396 flat angles P-C4'-P energy: -75.452 tors. eta vs tors. theta energy: -131.990 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1763.677481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.677481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.927872 (E_RNA) where: Base-Base interactions energy: -1226.960 where: short stacking energy: -523.802 Base-Backbone interact. energy: -0.383 local terms energy: -538.585175 where: bonds (distance) C4'-P energy: -87.965 bonds (distance) P-C4' energy: -101.219 flat angles C4'-P-C4' energy: -126.814 flat angles P-C4'-P energy: -77.545 tors. eta vs tors. theta energy: -145.043 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1694.003416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.003416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.007009 (E_RNA) where: Base-Base interactions energy: -1184.162 where: short stacking energy: -506.085 Base-Backbone interact. energy: -1.172 local terms energy: -512.672524 where: bonds (distance) C4'-P energy: -97.711 bonds (distance) P-C4' energy: -85.319 flat angles C4'-P-C4' energy: -102.989 flat angles P-C4'-P energy: -82.277 tors. eta vs tors. theta energy: -144.376 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1614.518148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.518148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.957909 (E_RNA) where: Base-Base interactions energy: -1115.354 where: short stacking energy: -453.742 Base-Backbone interact. energy: -3.278 local terms energy: -498.325224 where: bonds (distance) C4'-P energy: -92.896 bonds (distance) P-C4' energy: -90.882 flat angles C4'-P-C4' energy: -112.906 flat angles P-C4'-P energy: -73.825 tors. eta vs tors. theta energy: -127.817 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1493.742320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.742320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.150463 (E_RNA) where: Base-Base interactions energy: -1027.784 where: short stacking energy: -405.853 Base-Backbone interact. energy: -3.227 local terms energy: -466.139959 where: bonds (distance) C4'-P energy: -107.697 bonds (distance) P-C4' energy: -89.868 flat angles C4'-P-C4' energy: -98.277 flat angles P-C4'-P energy: -53.411 tors. eta vs tors. theta energy: -116.886 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1451.199963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.199963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.672803 (E_RNA) where: Base-Base interactions energy: -1003.632 where: short stacking energy: -383.988 Base-Backbone interact. energy: -2.794 local terms energy: -448.247365 where: bonds (distance) C4'-P energy: -83.883 bonds (distance) P-C4' energy: -100.596 flat angles C4'-P-C4' energy: -90.480 flat angles P-C4'-P energy: -58.015 tors. eta vs tors. theta energy: -115.273 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1342.571557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.571557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.289810 (E_RNA) where: Base-Base interactions energy: -930.710 where: short stacking energy: -374.696 Base-Backbone interact. energy: -1.233 local terms energy: -422.346481 where: bonds (distance) C4'-P energy: -84.434 bonds (distance) P-C4' energy: -98.124 flat angles C4'-P-C4' energy: -98.943 flat angles P-C4'-P energy: -57.267 tors. eta vs tors. theta energy: -83.579 Dist. restrs. and SS energy: 11.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1231.304876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.304876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.495682 (E_RNA) where: Base-Base interactions energy: -859.204 where: short stacking energy: -345.426 Base-Backbone interact. energy: -1.411 local terms energy: -383.880529 where: bonds (distance) C4'-P energy: -79.004 bonds (distance) P-C4' energy: -106.008 flat angles C4'-P-C4' energy: -65.470 flat angles P-C4'-P energy: -53.153 tors. eta vs tors. theta energy: -80.245 Dist. restrs. and SS energy: 13.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1132.928361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.928361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.440032 (E_RNA) where: Base-Base interactions energy: -790.262 where: short stacking energy: -291.959 Base-Backbone interact. energy: 6.933 local terms energy: -355.111523 where: bonds (distance) C4'-P energy: -87.493 bonds (distance) P-C4' energy: -75.271 flat angles C4'-P-C4' energy: -78.437 flat angles P-C4'-P energy: -51.629 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1790.963732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.963732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.999470 (E_RNA) where: Base-Base interactions energy: -1245.416 where: short stacking energy: -532.714 Base-Backbone interact. energy: 5.255 local terms energy: -551.837786 where: bonds (distance) C4'-P energy: -97.166 bonds (distance) P-C4' energy: -107.108 flat angles C4'-P-C4' energy: -115.730 flat angles P-C4'-P energy: -82.266 tors. eta vs tors. theta energy: -149.568 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1710.923613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.923613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.178891 (E_RNA) where: Base-Base interactions energy: -1226.954 where: short stacking energy: -503.387 Base-Backbone interact. energy: 0.658 local terms energy: -486.882933 where: bonds (distance) C4'-P energy: -93.414 bonds (distance) P-C4' energy: -83.850 flat angles C4'-P-C4' energy: -106.186 flat angles P-C4'-P energy: -69.497 tors. eta vs tors. theta energy: -133.936 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1710.101197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.101197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.606365 (E_RNA) where: Base-Base interactions energy: -1206.777 where: short stacking energy: -505.510 Base-Backbone interact. energy: -0.069 local terms energy: -505.760878 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -90.209 flat angles C4'-P-C4' energy: -111.718 flat angles P-C4'-P energy: -70.942 tors. eta vs tors. theta energy: -139.621 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1645.631415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.631415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.242355 (E_RNA) where: Base-Base interactions energy: -1137.250 where: short stacking energy: -475.525 Base-Backbone interact. energy: -2.255 local terms energy: -510.738012 where: bonds (distance) C4'-P energy: -81.517 bonds (distance) P-C4' energy: -86.522 flat angles C4'-P-C4' energy: -110.629 flat angles P-C4'-P energy: -85.183 tors. eta vs tors. theta energy: -146.887 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1570.123391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.123391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.183583 (E_RNA) where: Base-Base interactions energy: -1085.158 where: short stacking energy: -434.660 Base-Backbone interact. energy: 4.368 local terms energy: -491.392922 where: bonds (distance) C4'-P energy: -100.977 bonds (distance) P-C4' energy: -87.523 flat angles C4'-P-C4' energy: -102.891 flat angles P-C4'-P energy: -65.062 tors. eta vs tors. theta energy: -134.940 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1541.564784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.564784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.804352 (E_RNA) where: Base-Base interactions energy: -1054.982 where: short stacking energy: -446.204 Base-Backbone interact. energy: -3.806 local terms energy: -486.016564 where: bonds (distance) C4'-P energy: -94.713 bonds (distance) P-C4' energy: -104.565 flat angles C4'-P-C4' energy: -98.188 flat angles P-C4'-P energy: -61.242 tors. eta vs tors. theta energy: -127.308 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1433.348117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.348117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.892834 (E_RNA) where: Base-Base interactions energy: -956.596 where: short stacking energy: -383.994 Base-Backbone interact. energy: -3.219 local terms energy: -481.077879 where: bonds (distance) C4'-P energy: -104.709 bonds (distance) P-C4' energy: -103.584 flat angles C4'-P-C4' energy: -98.174 flat angles P-C4'-P energy: -62.027 tors. eta vs tors. theta energy: -112.584 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1340.768836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.768836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.094265 (E_RNA) where: Base-Base interactions energy: -944.953 where: short stacking energy: -367.794 Base-Backbone interact. energy: -1.076 local terms energy: -403.065236 where: bonds (distance) C4'-P energy: -72.025 bonds (distance) P-C4' energy: -91.528 flat angles C4'-P-C4' energy: -86.526 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -101.026 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1267.603070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.603070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.318636 (E_RNA) where: Base-Base interactions energy: -872.887 where: short stacking energy: -341.912 Base-Backbone interact. energy: -1.109 local terms energy: -407.323148 where: bonds (distance) C4'-P energy: -74.135 bonds (distance) P-C4' energy: -95.091 flat angles C4'-P-C4' energy: -99.193 flat angles P-C4'-P energy: -52.092 tors. eta vs tors. theta energy: -86.812 Dist. restrs. and SS energy: 13.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1125.619935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.619935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.573853 (E_RNA) where: Base-Base interactions energy: -762.958 where: short stacking energy: -281.681 Base-Backbone interact. energy: -3.226 local terms energy: -366.390087 where: bonds (distance) C4'-P energy: -85.920 bonds (distance) P-C4' energy: -95.012 flat angles C4'-P-C4' energy: -77.544 flat angles P-C4'-P energy: -55.803 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1816.885854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.885854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.764952 (E_RNA) where: Base-Base interactions energy: -1252.866 where: short stacking energy: -534.028 Base-Backbone interact. energy: 8.453 local terms energy: -574.351790 where: bonds (distance) C4'-P energy: -110.099 bonds (distance) P-C4' energy: -104.701 flat angles C4'-P-C4' energy: -117.627 flat angles P-C4'-P energy: -79.832 tors. eta vs tors. theta energy: -162.094 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1741.831657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.831657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.319679 (E_RNA) where: Base-Base interactions energy: -1224.928 where: short stacking energy: -497.245 Base-Backbone interact. energy: -3.714 local terms energy: -521.677464 where: bonds (distance) C4'-P energy: -99.996 bonds (distance) P-C4' energy: -104.925 flat angles C4'-P-C4' energy: -108.643 flat angles P-C4'-P energy: -66.750 tors. eta vs tors. theta energy: -141.362 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1706.161457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.161457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.589084 (E_RNA) where: Base-Base interactions energy: -1195.954 where: short stacking energy: -489.892 Base-Backbone interact. energy: -3.390 local terms energy: -511.245594 where: bonds (distance) C4'-P energy: -88.683 bonds (distance) P-C4' energy: -93.011 flat angles C4'-P-C4' energy: -110.350 flat angles P-C4'-P energy: -72.676 tors. eta vs tors. theta energy: -146.526 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1668.920695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.920695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.004736 (E_RNA) where: Base-Base interactions energy: -1183.373 where: short stacking energy: -501.657 Base-Backbone interact. energy: 2.269 local terms energy: -489.900714 where: bonds (distance) C4'-P energy: -79.570 bonds (distance) P-C4' energy: -94.335 flat angles C4'-P-C4' energy: -100.255 flat angles P-C4'-P energy: -76.330 tors. eta vs tors. theta energy: -139.411 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1551.593143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.593143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.172043 (E_RNA) where: Base-Base interactions energy: -1095.661 where: short stacking energy: -467.257 Base-Backbone interact. energy: -2.351 local terms energy: -456.159905 where: bonds (distance) C4'-P energy: -80.113 bonds (distance) P-C4' energy: -91.166 flat angles C4'-P-C4' energy: -91.238 flat angles P-C4'-P energy: -71.937 tors. eta vs tors. theta energy: -121.706 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1528.436866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.436866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.726402 (E_RNA) where: Base-Base interactions energy: -1048.576 where: short stacking energy: -438.892 Base-Backbone interact. energy: -0.565 local terms energy: -485.586160 where: bonds (distance) C4'-P energy: -95.304 bonds (distance) P-C4' energy: -100.080 flat angles C4'-P-C4' energy: -92.773 flat angles P-C4'-P energy: -69.596 tors. eta vs tors. theta energy: -127.833 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1399.616141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.616141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.266481 (E_RNA) where: Base-Base interactions energy: -976.052 where: short stacking energy: -414.622 Base-Backbone interact. energy: 2.954 local terms energy: -432.168285 where: bonds (distance) C4'-P energy: -79.310 bonds (distance) P-C4' energy: -75.580 flat angles C4'-P-C4' energy: -95.688 flat angles P-C4'-P energy: -69.914 tors. eta vs tors. theta energy: -111.676 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1311.712080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.712080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.483835 (E_RNA) where: Base-Base interactions energy: -919.718 where: short stacking energy: -368.996 Base-Backbone interact. energy: -0.172 local terms energy: -401.593862 where: bonds (distance) C4'-P energy: -63.997 bonds (distance) P-C4' energy: -78.592 flat angles C4'-P-C4' energy: -100.242 flat angles P-C4'-P energy: -61.389 tors. eta vs tors. theta energy: -97.374 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1301.780462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.780462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.890168 (E_RNA) where: Base-Base interactions energy: -926.800 where: short stacking energy: -357.495 Base-Backbone interact. energy: -0.625 local terms energy: -382.465411 where: bonds (distance) C4'-P energy: -68.257 bonds (distance) P-C4' energy: -81.555 flat angles C4'-P-C4' energy: -89.282 flat angles P-C4'-P energy: -55.749 tors. eta vs tors. theta energy: -87.622 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1165.766018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.766018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.562432 (E_RNA) where: Base-Base interactions energy: -824.881 where: short stacking energy: -315.242 Base-Backbone interact. energy: -2.731 local terms energy: -343.950935 where: bonds (distance) C4'-P energy: -73.221 bonds (distance) P-C4' energy: -74.737 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -52.455 tors. eta vs tors. theta energy: -66.482 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1825.879981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.879981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.403628 (E_RNA) where: Base-Base interactions energy: -1268.696 where: short stacking energy: -558.132 Base-Backbone interact. energy: 5.370 local terms energy: -563.077466 where: bonds (distance) C4'-P energy: -101.204 bonds (distance) P-C4' energy: -100.910 flat angles C4'-P-C4' energy: -110.523 flat angles P-C4'-P energy: -91.317 tors. eta vs tors. theta energy: -159.124 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1702.830309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.830309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.246875 (E_RNA) where: Base-Base interactions energy: -1205.971 where: short stacking energy: -493.515 Base-Backbone interact. energy: -1.452 local terms energy: -502.823650 where: bonds (distance) C4'-P energy: -85.045 bonds (distance) P-C4' energy: -103.235 flat angles C4'-P-C4' energy: -117.858 flat angles P-C4'-P energy: -64.835 tors. eta vs tors. theta energy: -131.851 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1668.479253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.479253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.988570 (E_RNA) where: Base-Base interactions energy: -1162.111 where: short stacking energy: -470.110 Base-Backbone interact. energy: -3.157 local terms energy: -506.720599 where: bonds (distance) C4'-P energy: -92.634 bonds (distance) P-C4' energy: -101.355 flat angles C4'-P-C4' energy: -108.079 flat angles P-C4'-P energy: -66.342 tors. eta vs tors. theta energy: -138.311 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1700.321936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.321936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.399109 (E_RNA) where: Base-Base interactions energy: -1179.183 where: short stacking energy: -499.302 Base-Backbone interact. energy: -1.577 local terms energy: -522.638804 where: bonds (distance) C4'-P energy: -91.288 bonds (distance) P-C4' energy: -97.489 flat angles C4'-P-C4' energy: -118.411 flat angles P-C4'-P energy: -68.890 tors. eta vs tors. theta energy: -146.561 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1592.583367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.583367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.031635 (E_RNA) where: Base-Base interactions energy: -1096.843 where: short stacking energy: -454.686 Base-Backbone interact. energy: -2.324 local terms energy: -494.865428 where: bonds (distance) C4'-P energy: -87.690 bonds (distance) P-C4' energy: -94.906 flat angles C4'-P-C4' energy: -115.143 flat angles P-C4'-P energy: -77.075 tors. eta vs tors. theta energy: -120.050 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1519.141999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.141999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.839132 (E_RNA) where: Base-Base interactions energy: -1056.701 where: short stacking energy: -447.236 Base-Backbone interact. energy: -4.246 local terms energy: -464.891763 where: bonds (distance) C4'-P energy: -67.988 bonds (distance) P-C4' energy: -92.475 flat angles C4'-P-C4' energy: -105.042 flat angles P-C4'-P energy: -72.420 tors. eta vs tors. theta energy: -126.966 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1358.621636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.621636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.000453 (E_RNA) where: Base-Base interactions energy: -936.741 where: short stacking energy: -366.832 Base-Backbone interact. energy: -4.625 local terms energy: -421.634146 where: bonds (distance) C4'-P energy: -83.238 bonds (distance) P-C4' energy: -86.671 flat angles C4'-P-C4' energy: -93.509 flat angles P-C4'-P energy: -62.369 tors. eta vs tors. theta energy: -95.848 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1379.882264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.882264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.348432 (E_RNA) where: Base-Base interactions energy: -959.254 where: short stacking energy: -389.683 Base-Backbone interact. energy: 2.711 local terms energy: -431.804706 where: bonds (distance) C4'-P energy: -88.243 bonds (distance) P-C4' energy: -102.496 flat angles C4'-P-C4' energy: -85.497 flat angles P-C4'-P energy: -54.859 tors. eta vs tors. theta energy: -100.709 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1291.688335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.688335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.013070 (E_RNA) where: Base-Base interactions energy: -891.986 where: short stacking energy: -356.775 Base-Backbone interact. energy: -2.920 local terms energy: -403.107193 where: bonds (distance) C4'-P energy: -98.660 bonds (distance) P-C4' energy: -70.380 flat angles C4'-P-C4' energy: -90.282 flat angles P-C4'-P energy: -50.181 tors. eta vs tors. theta energy: -93.604 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1167.986055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.986055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.189328 (E_RNA) where: Base-Base interactions energy: -835.794 where: short stacking energy: -311.066 Base-Backbone interact. energy: 6.929 local terms energy: -347.323509 where: bonds (distance) C4'-P energy: -70.518 bonds (distance) P-C4' energy: -86.777 flat angles C4'-P-C4' energy: -89.013 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -68.505 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1837.302378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.302378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.499542 (E_RNA) where: Base-Base interactions energy: -1255.006 where: short stacking energy: -538.270 Base-Backbone interact. energy: 4.796 local terms energy: -588.289509 where: bonds (distance) C4'-P energy: -110.398 bonds (distance) P-C4' energy: -114.669 flat angles C4'-P-C4' energy: -121.194 flat angles P-C4'-P energy: -81.252 tors. eta vs tors. theta energy: -160.776 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1734.910647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.910647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.941790 (E_RNA) where: Base-Base interactions energy: -1218.946 where: short stacking energy: -477.686 Base-Backbone interact. energy: -2.242 local terms energy: -520.753742 where: bonds (distance) C4'-P energy: -101.137 bonds (distance) P-C4' energy: -111.825 flat angles C4'-P-C4' energy: -111.744 flat angles P-C4'-P energy: -66.874 tors. eta vs tors. theta energy: -129.174 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1732.166927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.166927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.039411 (E_RNA) where: Base-Base interactions energy: -1215.240 where: short stacking energy: -504.875 Base-Backbone interact. energy: -0.170 local terms energy: -518.630128 where: bonds (distance) C4'-P energy: -92.223 bonds (distance) P-C4' energy: -96.323 flat angles C4'-P-C4' energy: -114.345 flat angles P-C4'-P energy: -70.685 tors. eta vs tors. theta energy: -145.053 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1635.335699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.335699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.110781 (E_RNA) where: Base-Base interactions energy: -1155.926 where: short stacking energy: -459.220 Base-Backbone interact. energy: 0.801 local terms energy: -483.986024 where: bonds (distance) C4'-P energy: -86.466 bonds (distance) P-C4' energy: -90.093 flat angles C4'-P-C4' energy: -101.242 flat angles P-C4'-P energy: -70.597 tors. eta vs tors. theta energy: -135.588 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1560.850377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.850377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.193482 (E_RNA) where: Base-Base interactions energy: -1080.215 where: short stacking energy: -471.805 Base-Backbone interact. energy: -2.611 local terms energy: -481.367172 where: bonds (distance) C4'-P energy: -82.048 bonds (distance) P-C4' energy: -94.539 flat angles C4'-P-C4' energy: -100.655 flat angles P-C4'-P energy: -61.305 tors. eta vs tors. theta energy: -142.819 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1496.741344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.741344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.414488 (E_RNA) where: Base-Base interactions energy: -1008.116 where: short stacking energy: -427.814 Base-Backbone interact. energy: -0.038 local terms energy: -494.260651 where: bonds (distance) C4'-P energy: -88.648 bonds (distance) P-C4' energy: -97.248 flat angles C4'-P-C4' energy: -112.218 flat angles P-C4'-P energy: -69.276 tors. eta vs tors. theta energy: -126.870 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1364.401080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.401080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.488883 (E_RNA) where: Base-Base interactions energy: -935.967 where: short stacking energy: -379.388 Base-Backbone interact. energy: -1.951 local terms energy: -430.571728 where: bonds (distance) C4'-P energy: -100.462 bonds (distance) P-C4' energy: -85.152 flat angles C4'-P-C4' energy: -94.596 flat angles P-C4'-P energy: -54.254 tors. eta vs tors. theta energy: -96.108 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1381.399645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.399645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.212475 (E_RNA) where: Base-Base interactions energy: -936.913 where: short stacking energy: -374.513 Base-Backbone interact. energy: -2.059 local terms energy: -449.241093 where: bonds (distance) C4'-P energy: -88.367 bonds (distance) P-C4' energy: -95.819 flat angles C4'-P-C4' energy: -97.903 flat angles P-C4'-P energy: -58.323 tors. eta vs tors. theta energy: -108.829 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1256.349137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.349137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.603482 (E_RNA) where: Base-Base interactions energy: -869.935 where: short stacking energy: -353.376 Base-Backbone interact. energy: -5.540 local terms energy: -403.127723 where: bonds (distance) C4'-P energy: -83.984 bonds (distance) P-C4' energy: -84.809 flat angles C4'-P-C4' energy: -98.205 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -84.880 Dist. restrs. and SS energy: 22.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1148.035732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.035732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.097562 (E_RNA) where: Base-Base interactions energy: -810.460 where: short stacking energy: -314.137 Base-Backbone interact. energy: 2.690 local terms energy: -352.328517 where: bonds (distance) C4'-P energy: -63.190 bonds (distance) P-C4' energy: -95.350 flat angles C4'-P-C4' energy: -71.734 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: 12.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1796.397600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.397600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.043494 (E_RNA) where: Base-Base interactions energy: -1264.404 where: short stacking energy: -532.806 Base-Backbone interact. energy: 1.679 local terms energy: -535.319213 where: bonds (distance) C4'-P energy: -101.439 bonds (distance) P-C4' energy: -101.140 flat angles C4'-P-C4' energy: -117.987 flat angles P-C4'-P energy: -60.535 tors. eta vs tors. theta energy: -154.219 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1745.092862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.092862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.064781 (E_RNA) where: Base-Base interactions energy: -1208.604 where: short stacking energy: -501.912 Base-Backbone interact. energy: 2.985 local terms energy: -547.446267 where: bonds (distance) C4'-P energy: -110.743 bonds (distance) P-C4' energy: -110.238 flat angles C4'-P-C4' energy: -114.623 flat angles P-C4'-P energy: -71.047 tors. eta vs tors. theta energy: -140.795 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1702.705756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.705756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.125899 (E_RNA) where: Base-Base interactions energy: -1183.047 where: short stacking energy: -491.727 Base-Backbone interact. energy: -1.152 local terms energy: -521.926722 where: bonds (distance) C4'-P energy: -106.972 bonds (distance) P-C4' energy: -93.747 flat angles C4'-P-C4' energy: -110.291 flat angles P-C4'-P energy: -76.196 tors. eta vs tors. theta energy: -134.721 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1596.753022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.753022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.940810 (E_RNA) where: Base-Base interactions energy: -1083.272 where: short stacking energy: -464.836 Base-Backbone interact. energy: -3.841 local terms energy: -511.827308 where: bonds (distance) C4'-P energy: -86.861 bonds (distance) P-C4' energy: -103.008 flat angles C4'-P-C4' energy: -102.847 flat angles P-C4'-P energy: -77.778 tors. eta vs tors. theta energy: -141.333 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1578.869082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.869082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.111848 (E_RNA) where: Base-Base interactions energy: -1083.122 where: short stacking energy: -442.019 Base-Backbone interact. energy: -2.645 local terms energy: -496.345412 where: bonds (distance) C4'-P energy: -92.283 bonds (distance) P-C4' energy: -96.387 flat angles C4'-P-C4' energy: -102.055 flat angles P-C4'-P energy: -78.968 tors. eta vs tors. theta energy: -126.653 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1501.670825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.670825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.407989 (E_RNA) where: Base-Base interactions energy: -1026.630 where: short stacking energy: -424.568 Base-Backbone interact. energy: -3.224 local terms energy: -476.554167 where: bonds (distance) C4'-P energy: -105.918 bonds (distance) P-C4' energy: -88.281 flat angles C4'-P-C4' energy: -99.692 flat angles P-C4'-P energy: -61.908 tors. eta vs tors. theta energy: -120.756 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1380.604286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.604286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.048806 (E_RNA) where: Base-Base interactions energy: -956.181 where: short stacking energy: -416.554 Base-Backbone interact. energy: -0.997 local terms energy: -434.870900 where: bonds (distance) C4'-P energy: -88.831 bonds (distance) P-C4' energy: -75.790 flat angles C4'-P-C4' energy: -97.251 flat angles P-C4'-P energy: -65.414 tors. eta vs tors. theta energy: -107.584 Dist. restrs. and SS energy: 11.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1300.786238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.786238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.554939 (E_RNA) where: Base-Base interactions energy: -911.133 where: short stacking energy: -361.935 Base-Backbone interact. energy: 0.203 local terms energy: -409.625116 where: bonds (distance) C4'-P energy: -64.603 bonds (distance) P-C4' energy: -86.754 flat angles C4'-P-C4' energy: -111.413 flat angles P-C4'-P energy: -52.510 tors. eta vs tors. theta energy: -94.344 Dist. restrs. and SS energy: 19.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1232.064162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.064162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.361896 (E_RNA) where: Base-Base interactions energy: -851.807 where: short stacking energy: -332.403 Base-Backbone interact. energy: 2.909 local terms energy: -395.463789 where: bonds (distance) C4'-P energy: -82.240 bonds (distance) P-C4' energy: -80.442 flat angles C4'-P-C4' energy: -86.025 flat angles P-C4'-P energy: -61.824 tors. eta vs tors. theta energy: -84.933 Dist. restrs. and SS energy: 12.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1133.932637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.932637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.175315 (E_RNA) where: Base-Base interactions energy: -813.881 where: short stacking energy: -301.951 Base-Backbone interact. energy: -2.919 local terms energy: -336.375340 where: bonds (distance) C4'-P energy: -66.336 bonds (distance) P-C4' energy: -83.011 flat angles C4'-P-C4' energy: -82.106 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -63.989 Dist. restrs. and SS energy: 19.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1793.853103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.853103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.490383 (E_RNA) where: Base-Base interactions energy: -1219.771 where: short stacking energy: -561.015 Base-Backbone interact. energy: -0.345 local terms energy: -575.374609 where: bonds (distance) C4'-P energy: -106.884 bonds (distance) P-C4' energy: -98.268 flat angles C4'-P-C4' energy: -114.895 flat angles P-C4'-P energy: -90.420 tors. eta vs tors. theta energy: -164.907 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1743.688148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.688148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.393036 (E_RNA) where: Base-Base interactions energy: -1218.627 where: short stacking energy: -522.576 Base-Backbone interact. energy: -0.716 local terms energy: -532.049782 where: bonds (distance) C4'-P energy: -90.641 bonds (distance) P-C4' energy: -107.014 flat angles C4'-P-C4' energy: -120.990 flat angles P-C4'-P energy: -77.496 tors. eta vs tors. theta energy: -135.909 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1700.482607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.482607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.459812 (E_RNA) where: Base-Base interactions energy: -1209.808 where: short stacking energy: -492.506 Base-Backbone interact. energy: -1.855 local terms energy: -490.797656 where: bonds (distance) C4'-P energy: -84.145 bonds (distance) P-C4' energy: -82.670 flat angles C4'-P-C4' energy: -105.897 flat angles P-C4'-P energy: -72.472 tors. eta vs tors. theta energy: -145.614 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1595.415846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.415846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.219297 (E_RNA) where: Base-Base interactions energy: -1088.826 where: short stacking energy: -457.149 Base-Backbone interact. energy: -1.968 local terms energy: -509.425911 where: bonds (distance) C4'-P energy: -102.306 bonds (distance) P-C4' energy: -90.631 flat angles C4'-P-C4' energy: -114.409 flat angles P-C4'-P energy: -75.636 tors. eta vs tors. theta energy: -126.443 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1558.670276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.670276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.233642 (E_RNA) where: Base-Base interactions energy: -1088.310 where: short stacking energy: -464.494 Base-Backbone interact. energy: 1.573 local terms energy: -473.497294 where: bonds (distance) C4'-P energy: -97.413 bonds (distance) P-C4' energy: -82.810 flat angles C4'-P-C4' energy: -106.893 flat angles P-C4'-P energy: -53.502 tors. eta vs tors. theta energy: -132.879 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1520.442349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.442349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.326387 (E_RNA) where: Base-Base interactions energy: -1049.955 where: short stacking energy: -433.078 Base-Backbone interact. energy: -2.720 local terms energy: -477.651322 where: bonds (distance) C4'-P energy: -102.276 bonds (distance) P-C4' energy: -91.844 flat angles C4'-P-C4' energy: -95.766 flat angles P-C4'-P energy: -72.563 tors. eta vs tors. theta energy: -115.203 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1375.700191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.700191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.106268 (E_RNA) where: Base-Base interactions energy: -947.353 where: short stacking energy: -374.552 Base-Backbone interact. energy: 2.180 local terms energy: -434.933400 where: bonds (distance) C4'-P energy: -93.158 bonds (distance) P-C4' energy: -96.151 flat angles C4'-P-C4' energy: -89.902 flat angles P-C4'-P energy: -56.897 tors. eta vs tors. theta energy: -98.825 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1322.124113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.124113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.469394 (E_RNA) where: Base-Base interactions energy: -905.674 where: short stacking energy: -377.111 Base-Backbone interact. energy: -1.007 local terms energy: -432.788599 where: bonds (distance) C4'-P energy: -83.504 bonds (distance) P-C4' energy: -89.269 flat angles C4'-P-C4' energy: -101.235 flat angles P-C4'-P energy: -56.469 tors. eta vs tors. theta energy: -102.313 Dist. restrs. and SS energy: 17.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1253.859210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.859210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.193263 (E_RNA) where: Base-Base interactions energy: -853.041 where: short stacking energy: -341.883 Base-Backbone interact. energy: -1.202 local terms energy: -408.950825 where: bonds (distance) C4'-P energy: -75.975 bonds (distance) P-C4' energy: -91.089 flat angles C4'-P-C4' energy: -98.560 flat angles P-C4'-P energy: -50.416 tors. eta vs tors. theta energy: -92.912 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1199.911811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.911811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.846531 (E_RNA) where: Base-Base interactions energy: -865.291 where: short stacking energy: -317.649 Base-Backbone interact. energy: 0.922 local terms energy: -348.477890 where: bonds (distance) C4'-P energy: -65.565 bonds (distance) P-C4' energy: -73.751 flat angles C4'-P-C4' energy: -78.535 flat angles P-C4'-P energy: -47.923 tors. eta vs tors. theta energy: -82.704 Dist. restrs. and SS energy: 12.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1815.539611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.539611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.372294 (E_RNA) where: Base-Base interactions energy: -1240.600 where: short stacking energy: -533.334 Base-Backbone interact. energy: 1.322 local terms energy: -579.094162 where: bonds (distance) C4'-P energy: -95.435 bonds (distance) P-C4' energy: -111.058 flat angles C4'-P-C4' energy: -124.721 flat angles P-C4'-P energy: -91.871 tors. eta vs tors. theta energy: -156.010 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1720.369349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.369349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.747958 (E_RNA) where: Base-Base interactions energy: -1193.364 where: short stacking energy: -505.403 Base-Backbone interact. energy: 5.011 local terms energy: -533.394588 where: bonds (distance) C4'-P energy: -106.149 bonds (distance) P-C4' energy: -98.672 flat angles C4'-P-C4' energy: -111.654 flat angles P-C4'-P energy: -74.439 tors. eta vs tors. theta energy: -142.480 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1691.849225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.849225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.537919 (E_RNA) where: Base-Base interactions energy: -1191.379 where: short stacking energy: -484.366 Base-Backbone interact. energy: 1.207 local terms energy: -503.365715 where: bonds (distance) C4'-P energy: -91.407 bonds (distance) P-C4' energy: -97.745 flat angles C4'-P-C4' energy: -105.999 flat angles P-C4'-P energy: -71.381 tors. eta vs tors. theta energy: -136.833 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1588.544421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.544421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.215514 (E_RNA) where: Base-Base interactions energy: -1097.135 where: short stacking energy: -481.580 Base-Backbone interact. energy: 3.619 local terms energy: -496.698665 where: bonds (distance) C4'-P energy: -103.663 bonds (distance) P-C4' energy: -86.785 flat angles C4'-P-C4' energy: -102.751 flat angles P-C4'-P energy: -63.703 tors. eta vs tors. theta energy: -139.797 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1557.937695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.937695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.265828 (E_RNA) where: Base-Base interactions energy: -1060.859 where: short stacking energy: -440.508 Base-Backbone interact. energy: 9.418 local terms energy: -508.824939 where: bonds (distance) C4'-P energy: -103.914 bonds (distance) P-C4' energy: -100.898 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -69.692 tors. eta vs tors. theta energy: -127.859 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1555.849793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.849793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.470152 (E_RNA) where: Base-Base interactions energy: -1088.587 where: short stacking energy: -445.533 Base-Backbone interact. energy: -1.186 local terms energy: -469.697019 where: bonds (distance) C4'-P energy: -86.995 bonds (distance) P-C4' energy: -100.734 flat angles C4'-P-C4' energy: -94.322 flat angles P-C4'-P energy: -67.815 tors. eta vs tors. theta energy: -119.832 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1452.064111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.064111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.210184 (E_RNA) where: Base-Base interactions energy: -994.822 where: short stacking energy: -398.612 Base-Backbone interact. energy: 0.518 local terms energy: -462.906006 where: bonds (distance) C4'-P energy: -91.004 bonds (distance) P-C4' energy: -103.141 flat angles C4'-P-C4' energy: -94.989 flat angles P-C4'-P energy: -60.212 tors. eta vs tors. theta energy: -113.560 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1365.837449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.837449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.197298 (E_RNA) where: Base-Base interactions energy: -939.831 where: short stacking energy: -383.118 Base-Backbone interact. energy: 1.473 local terms energy: -440.839429 where: bonds (distance) C4'-P energy: -76.918 bonds (distance) P-C4' energy: -95.507 flat angles C4'-P-C4' energy: -104.883 flat angles P-C4'-P energy: -64.699 tors. eta vs tors. theta energy: -98.833 Dist. restrs. and SS energy: 13.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1185.492106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.492106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.352564 (E_RNA) where: Base-Base interactions energy: -831.230 where: short stacking energy: -326.649 Base-Backbone interact. energy: 3.577 local terms energy: -366.699326 where: bonds (distance) C4'-P energy: -74.231 bonds (distance) P-C4' energy: -87.448 flat angles C4'-P-C4' energy: -87.895 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -72.821 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1244.385621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.385621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.952194 (E_RNA) where: Base-Base interactions energy: -858.029 where: short stacking energy: -335.039 Base-Backbone interact. energy: -2.163 local terms energy: -400.760216 where: bonds (distance) C4'-P energy: -83.312 bonds (distance) P-C4' energy: -77.575 flat angles C4'-P-C4' energy: -95.904 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -98.266 Dist. restrs. and SS energy: 16.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1793.571051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.571051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.599070 (E_RNA) where: Base-Base interactions energy: -1221.221 where: short stacking energy: -529.356 Base-Backbone interact. energy: -0.481 local terms energy: -572.897389 where: bonds (distance) C4'-P energy: -104.457 bonds (distance) P-C4' energy: -98.679 flat angles C4'-P-C4' energy: -125.864 flat angles P-C4'-P energy: -87.314 tors. eta vs tors. theta energy: -156.584 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1740.591111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.591111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.774362 (E_RNA) where: Base-Base interactions energy: -1209.692 where: short stacking energy: -501.550 Base-Backbone interact. energy: 2.082 local terms energy: -534.164088 where: bonds (distance) C4'-P energy: -96.955 bonds (distance) P-C4' energy: -104.625 flat angles C4'-P-C4' energy: -116.889 flat angles P-C4'-P energy: -74.264 tors. eta vs tors. theta energy: -141.432 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1704.028629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.028629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.441845 (E_RNA) where: Base-Base interactions energy: -1187.881 where: short stacking energy: -490.205 Base-Backbone interact. energy: -3.040 local terms energy: -515.520412 where: bonds (distance) C4'-P energy: -96.571 bonds (distance) P-C4' energy: -93.770 flat angles C4'-P-C4' energy: -109.777 flat angles P-C4'-P energy: -77.471 tors. eta vs tors. theta energy: -137.931 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1602.108219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.108219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.281761 (E_RNA) where: Base-Base interactions energy: -1111.045 where: short stacking energy: -465.263 Base-Backbone interact. energy: 1.589 local terms energy: -493.825629 where: bonds (distance) C4'-P energy: -100.681 bonds (distance) P-C4' energy: -99.260 flat angles C4'-P-C4' energy: -99.773 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -135.166 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1610.708970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.708970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.220422 (E_RNA) where: Base-Base interactions energy: -1133.292 where: short stacking energy: -466.502 Base-Backbone interact. energy: 1.573 local terms energy: -482.501371 where: bonds (distance) C4'-P energy: -93.393 bonds (distance) P-C4' energy: -79.452 flat angles C4'-P-C4' energy: -105.849 flat angles P-C4'-P energy: -74.138 tors. eta vs tors. theta energy: -129.670 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1507.676984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.676984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.887280 (E_RNA) where: Base-Base interactions energy: -1040.574 where: short stacking energy: -430.885 Base-Backbone interact. energy: -0.213 local terms energy: -469.100940 where: bonds (distance) C4'-P energy: -83.539 bonds (distance) P-C4' energy: -86.932 flat angles C4'-P-C4' energy: -111.271 flat angles P-C4'-P energy: -71.736 tors. eta vs tors. theta energy: -115.623 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1478.088423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.088423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.442903 (E_RNA) where: Base-Base interactions energy: -1045.577 where: short stacking energy: -418.317 Base-Backbone interact. energy: -0.974 local terms energy: -437.891056 where: bonds (distance) C4'-P energy: -81.566 bonds (distance) P-C4' energy: -97.527 flat angles C4'-P-C4' energy: -78.807 flat angles P-C4'-P energy: -59.835 tors. eta vs tors. theta energy: -120.156 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1340.360073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.360073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.214881 (E_RNA) where: Base-Base interactions energy: -913.285 where: short stacking energy: -382.112 Base-Backbone interact. energy: -1.194 local terms energy: -433.736159 where: bonds (distance) C4'-P energy: -92.914 bonds (distance) P-C4' energy: -91.468 flat angles C4'-P-C4' energy: -91.055 flat angles P-C4'-P energy: -55.807 tors. eta vs tors. theta energy: -102.492 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1233.078032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.078032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.661585 (E_RNA) where: Base-Base interactions energy: -849.669 where: short stacking energy: -340.607 Base-Backbone interact. energy: 2.040 local terms energy: -403.032439 where: bonds (distance) C4'-P energy: -91.997 bonds (distance) P-C4' energy: -74.885 flat angles C4'-P-C4' energy: -99.132 flat angles P-C4'-P energy: -52.455 tors. eta vs tors. theta energy: -84.564 Dist. restrs. and SS energy: 17.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1215.043617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.043617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.805921 (E_RNA) where: Base-Base interactions energy: -853.467 where: short stacking energy: -331.615 Base-Backbone interact. energy: -2.733 local terms energy: -362.605816 where: bonds (distance) C4'-P energy: -74.907 bonds (distance) P-C4' energy: -97.770 flat angles C4'-P-C4' energy: -72.300 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -74.239 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1781.329740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.329740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.645885 (E_RNA) where: Base-Base interactions energy: -1224.157 where: short stacking energy: -535.231 Base-Backbone interact. energy: -1.055 local terms energy: -557.434625 where: bonds (distance) C4'-P energy: -101.533 bonds (distance) P-C4' energy: -105.787 flat angles C4'-P-C4' energy: -116.743 flat angles P-C4'-P energy: -75.488 tors. eta vs tors. theta energy: -157.884 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1772.917377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.917377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.047540 (E_RNA) where: Base-Base interactions energy: -1252.822 where: short stacking energy: -518.207 Base-Backbone interact. energy: -3.699 local terms energy: -522.526719 where: bonds (distance) C4'-P energy: -84.209 bonds (distance) P-C4' energy: -104.231 flat angles C4'-P-C4' energy: -119.157 flat angles P-C4'-P energy: -72.845 tors. eta vs tors. theta energy: -142.085 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1676.488532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.488532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.965963 (E_RNA) where: Base-Base interactions energy: -1175.854 where: short stacking energy: -509.021 Base-Backbone interact. energy: -2.979 local terms energy: -500.133434 where: bonds (distance) C4'-P energy: -94.692 bonds (distance) P-C4' energy: -95.408 flat angles C4'-P-C4' energy: -109.084 flat angles P-C4'-P energy: -63.703 tors. eta vs tors. theta energy: -137.247 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1660.729662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.729662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.090350 (E_RNA) where: Base-Base interactions energy: -1164.124 where: short stacking energy: -467.148 Base-Backbone interact. energy: -3.417 local terms energy: -496.549264 where: bonds (distance) C4'-P energy: -85.432 bonds (distance) P-C4' energy: -116.310 flat angles C4'-P-C4' energy: -100.582 flat angles P-C4'-P energy: -68.987 tors. eta vs tors. theta energy: -125.240 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1541.937824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.937824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.718827 (E_RNA) where: Base-Base interactions energy: -1075.129 where: short stacking energy: -433.398 Base-Backbone interact. energy: 2.713 local terms energy: -471.303289 where: bonds (distance) C4'-P energy: -100.848 bonds (distance) P-C4' energy: -92.434 flat angles C4'-P-C4' energy: -99.763 flat angles P-C4'-P energy: -60.752 tors. eta vs tors. theta energy: -117.506 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1522.449749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.449749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.726543 (E_RNA) where: Base-Base interactions energy: -1043.718 where: short stacking energy: -421.351 Base-Backbone interact. energy: -4.159 local terms energy: -475.849521 where: bonds (distance) C4'-P energy: -87.883 bonds (distance) P-C4' energy: -93.440 flat angles C4'-P-C4' energy: -105.843 flat angles P-C4'-P energy: -66.880 tors. eta vs tors. theta energy: -121.804 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1410.490356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.490356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.495429 (E_RNA) where: Base-Base interactions energy: -988.723 where: short stacking energy: -401.882 Base-Backbone interact. energy: 3.549 local terms energy: -429.321366 where: bonds (distance) C4'-P energy: -70.582 bonds (distance) P-C4' energy: -74.741 flat angles C4'-P-C4' energy: -103.271 flat angles P-C4'-P energy: -70.615 tors. eta vs tors. theta energy: -110.112 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1362.143767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.143767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.149667 (E_RNA) where: Base-Base interactions energy: -942.001 where: short stacking energy: -393.575 Base-Backbone interact. energy: -3.086 local terms energy: -426.062566 where: bonds (distance) C4'-P energy: -81.646 bonds (distance) P-C4' energy: -85.563 flat angles C4'-P-C4' energy: -85.228 flat angles P-C4'-P energy: -52.629 tors. eta vs tors. theta energy: -120.995 Dist. restrs. and SS energy: 9.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1297.255073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.255073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.206408 (E_RNA) where: Base-Base interactions energy: -892.473 where: short stacking energy: -346.377 Base-Backbone interact. energy: -0.405 local terms energy: -415.328548 where: bonds (distance) C4'-P energy: -76.935 bonds (distance) P-C4' energy: -82.735 flat angles C4'-P-C4' energy: -108.954 flat angles P-C4'-P energy: -52.543 tors. eta vs tors. theta energy: -94.161 Dist. restrs. and SS energy: 10.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1157.833154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.833154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.271829 (E_RNA) where: Base-Base interactions energy: -787.629 where: short stacking energy: -318.908 Base-Backbone interact. energy: -4.039 local terms energy: -381.604197 where: bonds (distance) C4'-P energy: -77.140 bonds (distance) P-C4' energy: -85.557 flat angles C4'-P-C4' energy: -88.960 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -74.687 Dist. restrs. and SS energy: 15.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1783.584507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.584507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.448836 (E_RNA) where: Base-Base interactions energy: -1213.268 where: short stacking energy: -503.763 Base-Backbone interact. energy: -3.467 local terms energy: -573.714592 where: bonds (distance) C4'-P energy: -109.412 bonds (distance) P-C4' energy: -117.116 flat angles C4'-P-C4' energy: -120.278 flat angles P-C4'-P energy: -83.449 tors. eta vs tors. theta energy: -143.459 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1757.483824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.483824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.389265 (E_RNA) where: Base-Base interactions energy: -1208.379 where: short stacking energy: -515.488 Base-Backbone interact. energy: 3.138 local terms energy: -553.148486 where: bonds (distance) C4'-P energy: -100.364 bonds (distance) P-C4' energy: -99.801 flat angles C4'-P-C4' energy: -119.511 flat angles P-C4'-P energy: -76.439 tors. eta vs tors. theta energy: -157.033 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1707.062641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.062641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.103863 (E_RNA) where: Base-Base interactions energy: -1197.823 where: short stacking energy: -511.972 Base-Backbone interact. energy: 2.580 local terms energy: -515.860624 where: bonds (distance) C4'-P energy: -89.819 bonds (distance) P-C4' energy: -93.256 flat angles C4'-P-C4' energy: -123.418 flat angles P-C4'-P energy: -73.240 tors. eta vs tors. theta energy: -136.127 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1650.648413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.648413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.775552 (E_RNA) where: Base-Base interactions energy: -1170.338 where: short stacking energy: -481.276 Base-Backbone interact. energy: 0.193 local terms energy: -483.630157 where: bonds (distance) C4'-P energy: -87.584 bonds (distance) P-C4' energy: -89.976 flat angles C4'-P-C4' energy: -110.472 flat angles P-C4'-P energy: -65.537 tors. eta vs tors. theta energy: -130.062 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1553.595812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.595812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.607335 (E_RNA) where: Base-Base interactions energy: -1090.932 where: short stacking energy: -466.642 Base-Backbone interact. energy: 3.876 local terms energy: -468.551465 where: bonds (distance) C4'-P energy: -85.003 bonds (distance) P-C4' energy: -79.929 flat angles C4'-P-C4' energy: -112.887 flat angles P-C4'-P energy: -64.925 tors. eta vs tors. theta energy: -125.808 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1520.339915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.339915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.374245 (E_RNA) where: Base-Base interactions energy: -1037.348 where: short stacking energy: -416.788 Base-Backbone interact. energy: -0.906 local terms energy: -485.120567 where: bonds (distance) C4'-P energy: -68.458 bonds (distance) P-C4' energy: -109.361 flat angles C4'-P-C4' energy: -105.188 flat angles P-C4'-P energy: -82.445 tors. eta vs tors. theta energy: -119.669 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1391.143315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.143315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.965254 (E_RNA) where: Base-Base interactions energy: -967.832 where: short stacking energy: -406.651 Base-Backbone interact. energy: -2.954 local terms energy: -428.178412 where: bonds (distance) C4'-P energy: -87.462 bonds (distance) P-C4' energy: -94.338 flat angles C4'-P-C4' energy: -83.446 flat angles P-C4'-P energy: -56.820 tors. eta vs tors. theta energy: -106.114 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1330.407022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.407022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.282400 (E_RNA) where: Base-Base interactions energy: -955.053 where: short stacking energy: -376.834 Base-Backbone interact. energy: 1.560 local terms energy: -383.788749 where: bonds (distance) C4'-P energy: -86.078 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -93.486 flat angles P-C4'-P energy: -57.315 tors. eta vs tors. theta energy: -86.875 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1315.836336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.836336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.751969 (E_RNA) where: Base-Base interactions energy: -934.889 where: short stacking energy: -368.371 Base-Backbone interact. energy: 1.952 local terms energy: -391.815059 where: bonds (distance) C4'-P energy: -85.514 bonds (distance) P-C4' energy: -74.555 flat angles C4'-P-C4' energy: -80.193 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -97.158 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1221.286870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.286870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.945581 (E_RNA) where: Base-Base interactions energy: -865.117 where: short stacking energy: -343.449 Base-Backbone interact. energy: 5.232 local terms energy: -369.061545 where: bonds (distance) C4'-P energy: -84.264 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -103.279 flat angles P-C4'-P energy: -47.737 tors. eta vs tors. theta energy: -75.685 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1781.147179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.147179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.935000 (E_RNA) where: Base-Base interactions energy: -1253.569 where: short stacking energy: -531.053 Base-Backbone interact. energy: -2.725 local terms energy: -531.640294 where: bonds (distance) C4'-P energy: -84.936 bonds (distance) P-C4' energy: -105.784 flat angles C4'-P-C4' energy: -120.334 flat angles P-C4'-P energy: -74.469 tors. eta vs tors. theta energy: -146.118 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1723.365777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.365777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.923027 (E_RNA) where: Base-Base interactions energy: -1195.417 where: short stacking energy: -506.983 Base-Backbone interact. energy: -3.279 local terms energy: -525.226959 where: bonds (distance) C4'-P energy: -93.592 bonds (distance) P-C4' energy: -110.668 flat angles C4'-P-C4' energy: -109.221 flat angles P-C4'-P energy: -66.944 tors. eta vs tors. theta energy: -144.801 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1719.524693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.524693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.535926 (E_RNA) where: Base-Base interactions energy: -1189.268 where: short stacking energy: -503.219 Base-Backbone interact. energy: 1.481 local terms energy: -535.749635 where: bonds (distance) C4'-P energy: -95.659 bonds (distance) P-C4' energy: -105.169 flat angles C4'-P-C4' energy: -119.040 flat angles P-C4'-P energy: -76.119 tors. eta vs tors. theta energy: -139.763 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1619.643771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.643771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.911530 (E_RNA) where: Base-Base interactions energy: -1130.165 where: short stacking energy: -480.735 Base-Backbone interact. energy: -0.213 local terms energy: -491.533920 where: bonds (distance) C4'-P energy: -84.668 bonds (distance) P-C4' energy: -94.186 flat angles C4'-P-C4' energy: -112.333 flat angles P-C4'-P energy: -68.220 tors. eta vs tors. theta energy: -132.126 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1606.291459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.291459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.313580 (E_RNA) where: Base-Base interactions energy: -1120.329 where: short stacking energy: -454.739 Base-Backbone interact. energy: -2.194 local terms energy: -487.790515 where: bonds (distance) C4'-P energy: -86.094 bonds (distance) P-C4' energy: -84.841 flat angles C4'-P-C4' energy: -111.429 flat angles P-C4'-P energy: -76.577 tors. eta vs tors. theta energy: -128.850 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1538.910517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.910517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.649469 (E_RNA) where: Base-Base interactions energy: -1078.002 where: short stacking energy: -452.872 Base-Backbone interact. energy: -0.570 local terms energy: -462.077202 where: bonds (distance) C4'-P energy: -79.527 bonds (distance) P-C4' energy: -90.605 flat angles C4'-P-C4' energy: -104.512 flat angles P-C4'-P energy: -61.991 tors. eta vs tors. theta energy: -125.443 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1403.962996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.962996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.790261 (E_RNA) where: Base-Base interactions energy: -980.048 where: short stacking energy: -407.185 Base-Backbone interact. energy: -4.897 local terms energy: -424.845381 where: bonds (distance) C4'-P energy: -76.430 bonds (distance) P-C4' energy: -88.042 flat angles C4'-P-C4' energy: -95.438 flat angles P-C4'-P energy: -63.065 tors. eta vs tors. theta energy: -101.869 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1346.012004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.012004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.520252 (E_RNA) where: Base-Base interactions energy: -935.530 where: short stacking energy: -372.137 Base-Backbone interact. energy: 4.975 local terms energy: -420.964814 where: bonds (distance) C4'-P energy: -80.235 bonds (distance) P-C4' energy: -87.849 flat angles C4'-P-C4' energy: -105.130 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -97.651 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1277.612238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.612238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.405223 (E_RNA) where: Base-Base interactions energy: -904.914 where: short stacking energy: -360.670 Base-Backbone interact. energy: -5.574 local terms energy: -382.916922 where: bonds (distance) C4'-P energy: -87.294 bonds (distance) P-C4' energy: -79.000 flat angles C4'-P-C4' energy: -85.818 flat angles P-C4'-P energy: -46.355 tors. eta vs tors. theta energy: -84.450 Dist. restrs. and SS energy: 15.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1205.650743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.650743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.720233 (E_RNA) where: Base-Base interactions energy: -872.413 where: short stacking energy: -337.564 Base-Backbone interact. energy: -4.281 local terms energy: -339.026072 where: bonds (distance) C4'-P energy: -87.219 bonds (distance) P-C4' energy: -76.786 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -79.971 Dist. restrs. and SS energy: 10.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1810.613060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.613060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.992767 (E_RNA) where: Base-Base interactions energy: -1259.774 where: short stacking energy: -548.614 Base-Backbone interact. energy: -2.935 local terms energy: -555.283225 where: bonds (distance) C4'-P energy: -99.097 bonds (distance) P-C4' energy: -115.495 flat angles C4'-P-C4' energy: -115.158 flat angles P-C4'-P energy: -65.541 tors. eta vs tors. theta energy: -159.992 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1734.515511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.515511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.965983 (E_RNA) where: Base-Base interactions energy: -1198.908 where: short stacking energy: -502.688 Base-Backbone interact. energy: -3.037 local terms energy: -534.020831 where: bonds (distance) C4'-P energy: -98.808 bonds (distance) P-C4' energy: -106.847 flat angles C4'-P-C4' energy: -111.056 flat angles P-C4'-P energy: -74.506 tors. eta vs tors. theta energy: -142.803 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1714.085524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.085524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.654452 (E_RNA) where: Base-Base interactions energy: -1191.247 where: short stacking energy: -480.852 Base-Backbone interact. energy: -0.739 local terms energy: -525.668734 where: bonds (distance) C4'-P energy: -103.908 bonds (distance) P-C4' energy: -89.091 flat angles C4'-P-C4' energy: -111.114 flat angles P-C4'-P energy: -82.149 tors. eta vs tors. theta energy: -139.407 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1598.764717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.764717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.935624 (E_RNA) where: Base-Base interactions energy: -1119.919 where: short stacking energy: -478.208 Base-Backbone interact. energy: 1.115 local terms energy: -481.132408 where: bonds (distance) C4'-P energy: -93.776 bonds (distance) P-C4' energy: -81.249 flat angles C4'-P-C4' energy: -108.702 flat angles P-C4'-P energy: -64.599 tors. eta vs tors. theta energy: -132.806 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1588.802651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.802651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.235736 (E_RNA) where: Base-Base interactions energy: -1096.715 where: short stacking energy: -430.230 Base-Backbone interact. energy: 3.923 local terms energy: -498.443326 where: bonds (distance) C4'-P energy: -88.954 bonds (distance) P-C4' energy: -109.208 flat angles C4'-P-C4' energy: -106.863 flat angles P-C4'-P energy: -77.756 tors. eta vs tors. theta energy: -115.662 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1543.788022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.788022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.158114 (E_RNA) where: Base-Base interactions energy: -1061.529 where: short stacking energy: -439.153 Base-Backbone interact. energy: -1.044 local terms energy: -484.585747 where: bonds (distance) C4'-P energy: -94.117 bonds (distance) P-C4' energy: -93.977 flat angles C4'-P-C4' energy: -97.327 flat angles P-C4'-P energy: -74.412 tors. eta vs tors. theta energy: -124.752 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1449.532035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.532035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.216576 (E_RNA) where: Base-Base interactions energy: -976.000 where: short stacking energy: -408.509 Base-Backbone interact. energy: -5.233 local terms energy: -473.982944 where: bonds (distance) C4'-P energy: -87.929 bonds (distance) P-C4' energy: -93.901 flat angles C4'-P-C4' energy: -108.824 flat angles P-C4'-P energy: -67.440 tors. eta vs tors. theta energy: -115.889 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1318.019666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.019666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.370354 (E_RNA) where: Base-Base interactions energy: -919.911 where: short stacking energy: -364.580 Base-Backbone interact. energy: 4.558 local terms energy: -411.017062 where: bonds (distance) C4'-P energy: -81.956 bonds (distance) P-C4' energy: -90.622 flat angles C4'-P-C4' energy: -84.292 flat angles P-C4'-P energy: -67.954 tors. eta vs tors. theta energy: -86.193 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1316.847213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.847213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.794151 (E_RNA) where: Base-Base interactions energy: -916.509 where: short stacking energy: -367.114 Base-Backbone interact. energy: -4.063 local terms energy: -411.221844 where: bonds (distance) C4'-P energy: -80.836 bonds (distance) P-C4' energy: -82.657 flat angles C4'-P-C4' energy: -92.103 flat angles P-C4'-P energy: -50.307 tors. eta vs tors. theta energy: -105.320 Dist. restrs. and SS energy: 14.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1204.392122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.392122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.925356 (E_RNA) where: Base-Base interactions energy: -861.865 where: short stacking energy: -343.162 Base-Backbone interact. energy: 6.071 local terms energy: -358.131224 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -69.762 flat angles C4'-P-C4' energy: -92.175 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -92.521 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1821.173273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.173273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.295940 (E_RNA) where: Base-Base interactions energy: -1265.414 where: short stacking energy: -534.029 Base-Backbone interact. energy: -3.027 local terms energy: -558.854102 where: bonds (distance) C4'-P energy: -93.346 bonds (distance) P-C4' energy: -118.560 flat angles C4'-P-C4' energy: -111.987 flat angles P-C4'-P energy: -82.051 tors. eta vs tors. theta energy: -152.910 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1737.908255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.908255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.829056 (E_RNA) where: Base-Base interactions energy: -1200.816 where: short stacking energy: -518.967 Base-Backbone interact. energy: -1.799 local terms energy: -537.213931 where: bonds (distance) C4'-P energy: -94.560 bonds (distance) P-C4' energy: -104.677 flat angles C4'-P-C4' energy: -112.241 flat angles P-C4'-P energy: -76.846 tors. eta vs tors. theta energy: -148.891 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1677.303103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.303103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.334890 (E_RNA) where: Base-Base interactions energy: -1171.285 where: short stacking energy: -465.282 Base-Backbone interact. energy: -0.623 local terms energy: -507.426983 where: bonds (distance) C4'-P energy: -87.474 bonds (distance) P-C4' energy: -97.146 flat angles C4'-P-C4' energy: -118.720 flat angles P-C4'-P energy: -70.519 tors. eta vs tors. theta energy: -133.568 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1647.339271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.339271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.176597 (E_RNA) where: Base-Base interactions energy: -1151.507 where: short stacking energy: -484.246 Base-Backbone interact. energy: -1.125 local terms energy: -495.545193 where: bonds (distance) C4'-P energy: -80.907 bonds (distance) P-C4' energy: -83.758 flat angles C4'-P-C4' energy: -112.317 flat angles P-C4'-P energy: -80.346 tors. eta vs tors. theta energy: -138.218 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1638.690409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.690409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.111621 (E_RNA) where: Base-Base interactions energy: -1144.475 where: short stacking energy: -463.203 Base-Backbone interact. energy: -1.450 local terms energy: -495.186424 where: bonds (distance) C4'-P energy: -79.808 bonds (distance) P-C4' energy: -97.998 flat angles C4'-P-C4' energy: -111.978 flat angles P-C4'-P energy: -73.148 tors. eta vs tors. theta energy: -132.255 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1531.000218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.000218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.506406 (E_RNA) where: Base-Base interactions energy: -1063.189 where: short stacking energy: -443.081 Base-Backbone interact. energy: -1.588 local terms energy: -468.728951 where: bonds (distance) C4'-P energy: -89.987 bonds (distance) P-C4' energy: -81.880 flat angles C4'-P-C4' energy: -104.687 flat angles P-C4'-P energy: -61.309 tors. eta vs tors. theta energy: -130.866 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1397.297859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.297859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.390039 (E_RNA) where: Base-Base interactions energy: -970.267 where: short stacking energy: -404.860 Base-Backbone interact. energy: 0.870 local terms energy: -436.992759 where: bonds (distance) C4'-P energy: -76.335 bonds (distance) P-C4' energy: -108.091 flat angles C4'-P-C4' energy: -86.254 flat angles P-C4'-P energy: -66.789 tors. eta vs tors. theta energy: -99.525 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1344.451397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.451397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.273147 (E_RNA) where: Base-Base interactions energy: -933.343 where: short stacking energy: -386.130 Base-Backbone interact. energy: -1.388 local terms energy: -417.541573 where: bonds (distance) C4'-P energy: -77.408 bonds (distance) P-C4' energy: -78.916 flat angles C4'-P-C4' energy: -92.871 flat angles P-C4'-P energy: -66.301 tors. eta vs tors. theta energy: -102.046 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1308.396937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.396937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.884063 (E_RNA) where: Base-Base interactions energy: -915.788 where: short stacking energy: -355.285 Base-Backbone interact. energy: 0.622 local terms energy: -396.718478 where: bonds (distance) C4'-P energy: -66.678 bonds (distance) P-C4' energy: -98.861 flat angles C4'-P-C4' energy: -79.705 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -101.350 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1162.139004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.139004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.559395 (E_RNA) where: Base-Base interactions energy: -813.385 where: short stacking energy: -317.827 Base-Backbone interact. energy: -0.637 local terms energy: -356.536924 where: bonds (distance) C4'-P energy: -84.928 bonds (distance) P-C4' energy: -86.719 flat angles C4'-P-C4' energy: -73.240 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -68.801 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1835.888253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.888253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.315160 (E_RNA) where: Base-Base interactions energy: -1275.715 where: short stacking energy: -525.162 Base-Backbone interact. energy: -4.203 local terms energy: -563.397023 where: bonds (distance) C4'-P energy: -99.584 bonds (distance) P-C4' energy: -107.457 flat angles C4'-P-C4' energy: -120.786 flat angles P-C4'-P energy: -82.024 tors. eta vs tors. theta energy: -153.546 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1781.409052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.409052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.582475 (E_RNA) where: Base-Base interactions energy: -1225.179 where: short stacking energy: -531.976 Base-Backbone interact. energy: 0.125 local terms energy: -557.528012 where: bonds (distance) C4'-P energy: -104.729 bonds (distance) P-C4' energy: -99.608 flat angles C4'-P-C4' energy: -117.943 flat angles P-C4'-P energy: -74.795 tors. eta vs tors. theta energy: -160.453 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1699.835939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.835939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.045115 (E_RNA) where: Base-Base interactions energy: -1168.726 where: short stacking energy: -509.605 Base-Backbone interact. energy: -3.099 local terms energy: -530.220253 where: bonds (distance) C4'-P energy: -100.370 bonds (distance) P-C4' energy: -108.584 flat angles C4'-P-C4' energy: -106.935 flat angles P-C4'-P energy: -81.964 tors. eta vs tors. theta energy: -132.367 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1637.488678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.488678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.009684 (E_RNA) where: Base-Base interactions energy: -1149.225 where: short stacking energy: -456.984 Base-Backbone interact. energy: 1.768 local terms energy: -491.552094 where: bonds (distance) C4'-P energy: -80.807 bonds (distance) P-C4' energy: -102.997 flat angles C4'-P-C4' energy: -103.244 flat angles P-C4'-P energy: -76.235 tors. eta vs tors. theta energy: -128.269 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1601.884745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.884745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.950048 (E_RNA) where: Base-Base interactions energy: -1110.554 where: short stacking energy: -454.479 Base-Backbone interact. energy: -0.835 local terms energy: -492.560771 where: bonds (distance) C4'-P energy: -88.482 bonds (distance) P-C4' energy: -92.443 flat angles C4'-P-C4' energy: -110.265 flat angles P-C4'-P energy: -79.428 tors. eta vs tors. theta energy: -121.943 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1533.454399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.454399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.782958 (E_RNA) where: Base-Base interactions energy: -1062.788 where: short stacking energy: -440.944 Base-Backbone interact. energy: -2.633 local terms energy: -469.361830 where: bonds (distance) C4'-P energy: -87.168 bonds (distance) P-C4' energy: -86.937 flat angles C4'-P-C4' energy: -94.963 flat angles P-C4'-P energy: -71.541 tors. eta vs tors. theta energy: -128.754 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1410.819436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.819436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.041366 (E_RNA) where: Base-Base interactions energy: -992.029 where: short stacking energy: -401.754 Base-Backbone interact. energy: -2.836 local terms energy: -421.175966 where: bonds (distance) C4'-P energy: -74.571 bonds (distance) P-C4' energy: -88.911 flat angles C4'-P-C4' energy: -101.244 flat angles P-C4'-P energy: -51.302 tors. eta vs tors. theta energy: -105.148 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1389.787549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.787549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.729762 (E_RNA) where: Base-Base interactions energy: -979.372 where: short stacking energy: -406.906 Base-Backbone interact. energy: -0.269 local terms energy: -416.089247 where: bonds (distance) C4'-P energy: -71.288 bonds (distance) P-C4' energy: -79.397 flat angles C4'-P-C4' energy: -94.340 flat angles P-C4'-P energy: -58.371 tors. eta vs tors. theta energy: -112.692 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1292.243953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.243953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.216355 (E_RNA) where: Base-Base interactions energy: -905.668 where: short stacking energy: -343.871 Base-Backbone interact. energy: 0.614 local terms energy: -393.162058 where: bonds (distance) C4'-P energy: -90.095 bonds (distance) P-C4' energy: -91.522 flat angles C4'-P-C4' energy: -88.584 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -84.433 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1179.662690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.662690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.528985 (E_RNA) where: Base-Base interactions energy: -841.427 where: short stacking energy: -336.842 Base-Backbone interact. energy: 4.095 local terms energy: -351.196856 where: bonds (distance) C4'-P energy: -62.594 bonds (distance) P-C4' energy: -95.045 flat angles C4'-P-C4' energy: -90.452 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -70.830 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1851.791822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.791822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.245270 (E_RNA) where: Base-Base interactions energy: -1283.679 where: short stacking energy: -555.853 Base-Backbone interact. energy: -1.374 local terms energy: -573.192873 where: bonds (distance) C4'-P energy: -105.489 bonds (distance) P-C4' energy: -94.769 flat angles C4'-P-C4' energy: -125.252 flat angles P-C4'-P energy: -91.755 tors. eta vs tors. theta energy: -155.927 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1759.645730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.645730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.283209 (E_RNA) where: Base-Base interactions energy: -1234.894 where: short stacking energy: -510.211 Base-Backbone interact. energy: -2.036 local terms energy: -524.352777 where: bonds (distance) C4'-P energy: -92.863 bonds (distance) P-C4' energy: -102.343 flat angles C4'-P-C4' energy: -113.365 flat angles P-C4'-P energy: -64.035 tors. eta vs tors. theta energy: -151.747 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1680.527359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.527359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.877478 (E_RNA) where: Base-Base interactions energy: -1169.245 where: short stacking energy: -482.579 Base-Backbone interact. energy: -2.283 local terms energy: -511.349133 where: bonds (distance) C4'-P energy: -92.454 bonds (distance) P-C4' energy: -100.555 flat angles C4'-P-C4' energy: -113.633 flat angles P-C4'-P energy: -71.341 tors. eta vs tors. theta energy: -133.366 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1657.291595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.291595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.995794 (E_RNA) where: Base-Base interactions energy: -1142.501 where: short stacking energy: -477.688 Base-Backbone interact. energy: -2.855 local terms energy: -513.639535 where: bonds (distance) C4'-P energy: -96.794 bonds (distance) P-C4' energy: -103.081 flat angles C4'-P-C4' energy: -105.355 flat angles P-C4'-P energy: -67.071 tors. eta vs tors. theta energy: -141.339 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1639.735204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.735204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.581488 (E_RNA) where: Base-Base interactions energy: -1142.299 where: short stacking energy: -447.505 Base-Backbone interact. energy: -1.421 local terms energy: -498.861582 where: bonds (distance) C4'-P energy: -99.065 bonds (distance) P-C4' energy: -96.482 flat angles C4'-P-C4' energy: -107.972 flat angles P-C4'-P energy: -66.392 tors. eta vs tors. theta energy: -128.950 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1524.333203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.333203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.968727 (E_RNA) where: Base-Base interactions energy: -1040.553 where: short stacking energy: -451.801 Base-Backbone interact. energy: -1.776 local terms energy: -484.639595 where: bonds (distance) C4'-P energy: -97.368 bonds (distance) P-C4' energy: -95.456 flat angles C4'-P-C4' energy: -101.125 flat angles P-C4'-P energy: -62.213 tors. eta vs tors. theta energy: -128.478 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1442.392008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.392008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.287922 (E_RNA) where: Base-Base interactions energy: -1009.298 where: short stacking energy: -410.256 Base-Backbone interact. energy: -0.308 local terms energy: -437.681763 where: bonds (distance) C4'-P energy: -89.322 bonds (distance) P-C4' energy: -77.024 flat angles C4'-P-C4' energy: -106.382 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -113.046 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1409.426388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.426388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.501746 (E_RNA) where: Base-Base interactions energy: -994.928 where: short stacking energy: -388.656 Base-Backbone interact. energy: -2.762 local terms energy: -414.811939 where: bonds (distance) C4'-P energy: -86.740 bonds (distance) P-C4' energy: -82.962 flat angles C4'-P-C4' energy: -87.234 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -104.992 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1330.825208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.825208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.570398 (E_RNA) where: Base-Base interactions energy: -925.074 where: short stacking energy: -351.698 Base-Backbone interact. energy: -2.088 local terms energy: -409.408332 where: bonds (distance) C4'-P energy: -74.612 bonds (distance) P-C4' energy: -88.815 flat angles C4'-P-C4' energy: -94.131 flat angles P-C4'-P energy: -58.410 tors. eta vs tors. theta energy: -93.440 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1189.323933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.323933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.570443 (E_RNA) where: Base-Base interactions energy: -810.783 where: short stacking energy: -304.567 Base-Backbone interact. energy: -1.430 local terms energy: -387.357558 where: bonds (distance) C4'-P energy: -67.505 bonds (distance) P-C4' energy: -102.189 flat angles C4'-P-C4' energy: -82.923 flat angles P-C4'-P energy: -56.611 tors. eta vs tors. theta energy: -78.130 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1806.747329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.747329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.301055 (E_RNA) where: Base-Base interactions energy: -1261.317 where: short stacking energy: -521.181 Base-Backbone interact. energy: -3.391 local terms energy: -549.592580 where: bonds (distance) C4'-P energy: -104.026 bonds (distance) P-C4' energy: -105.087 flat angles C4'-P-C4' energy: -113.904 flat angles P-C4'-P energy: -84.080 tors. eta vs tors. theta energy: -142.495 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1769.875430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.875430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.437462 (E_RNA) where: Base-Base interactions energy: -1205.282 where: short stacking energy: -527.039 Base-Backbone interact. energy: 0.183 local terms energy: -567.338012 where: bonds (distance) C4'-P energy: -109.213 bonds (distance) P-C4' energy: -106.778 flat angles C4'-P-C4' energy: -124.505 flat angles P-C4'-P energy: -75.257 tors. eta vs tors. theta energy: -151.585 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1670.568439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.568439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.376134 (E_RNA) where: Base-Base interactions energy: -1165.605 where: short stacking energy: -470.765 Base-Backbone interact. energy: 0.410 local terms energy: -511.181425 where: bonds (distance) C4'-P energy: -87.766 bonds (distance) P-C4' energy: -95.497 flat angles C4'-P-C4' energy: -115.644 flat angles P-C4'-P energy: -78.560 tors. eta vs tors. theta energy: -133.715 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1639.488182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.488182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.217616 (E_RNA) where: Base-Base interactions energy: -1119.384 where: short stacking energy: -483.159 Base-Backbone interact. energy: -0.892 local terms energy: -520.941750 where: bonds (distance) C4'-P energy: -103.639 bonds (distance) P-C4' energy: -109.319 flat angles C4'-P-C4' energy: -112.100 flat angles P-C4'-P energy: -64.536 tors. eta vs tors. theta energy: -131.348 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1657.425665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.425665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.203154 (E_RNA) where: Base-Base interactions energy: -1162.554 where: short stacking energy: -489.170 Base-Backbone interact. energy: -1.894 local terms energy: -495.755437 where: bonds (distance) C4'-P energy: -84.490 bonds (distance) P-C4' energy: -84.985 flat angles C4'-P-C4' energy: -115.213 flat angles P-C4'-P energy: -68.497 tors. eta vs tors. theta energy: -142.570 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1511.261282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.261282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.187257 (E_RNA) where: Base-Base interactions energy: -1053.589 where: short stacking energy: -432.364 Base-Backbone interact. energy: -2.788 local terms energy: -457.810435 where: bonds (distance) C4'-P energy: -102.126 bonds (distance) P-C4' energy: -87.347 flat angles C4'-P-C4' energy: -96.539 flat angles P-C4'-P energy: -61.795 tors. eta vs tors. theta energy: -110.004 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1412.707716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.707716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.609677 (E_RNA) where: Base-Base interactions energy: -980.341 where: short stacking energy: -399.683 Base-Backbone interact. energy: -3.652 local terms energy: -438.616968 where: bonds (distance) C4'-P energy: -71.798 bonds (distance) P-C4' energy: -83.239 flat angles C4'-P-C4' energy: -98.623 flat angles P-C4'-P energy: -65.466 tors. eta vs tors. theta energy: -119.490 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1380.849754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.849754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.537485 (E_RNA) where: Base-Base interactions energy: -946.387 where: short stacking energy: -392.009 Base-Backbone interact. energy: -0.190 local terms energy: -441.960385 where: bonds (distance) C4'-P energy: -93.823 bonds (distance) P-C4' energy: -83.949 flat angles C4'-P-C4' energy: -103.694 flat angles P-C4'-P energy: -65.857 tors. eta vs tors. theta energy: -94.637 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1311.094046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.094046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.708663 (E_RNA) where: Base-Base interactions energy: -937.933 where: short stacking energy: -366.642 Base-Backbone interact. energy: -0.604 local terms energy: -378.171471 where: bonds (distance) C4'-P energy: -69.655 bonds (distance) P-C4' energy: -73.498 flat angles C4'-P-C4' energy: -87.387 flat angles P-C4'-P energy: -53.326 tors. eta vs tors. theta energy: -94.306 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1211.094030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.094030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.045366 (E_RNA) where: Base-Base interactions energy: -848.566 where: short stacking energy: -341.425 Base-Backbone interact. energy: -0.599 local terms energy: -367.881100 where: bonds (distance) C4'-P energy: -85.349 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -94.886 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -87.437 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1819.933310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.933310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.889049 (E_RNA) where: Base-Base interactions energy: -1283.898 where: short stacking energy: -528.069 Base-Backbone interact. energy: -4.833 local terms energy: -538.158098 where: bonds (distance) C4'-P energy: -92.775 bonds (distance) P-C4' energy: -93.539 flat angles C4'-P-C4' energy: -118.032 flat angles P-C4'-P energy: -86.180 tors. eta vs tors. theta energy: -147.633 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1760.056215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.056215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.028445 (E_RNA) where: Base-Base interactions energy: -1217.348 where: short stacking energy: -510.887 Base-Backbone interact. energy: -2.957 local terms energy: -540.723771 where: bonds (distance) C4'-P energy: -104.250 bonds (distance) P-C4' energy: -94.532 flat angles C4'-P-C4' energy: -114.544 flat angles P-C4'-P energy: -81.347 tors. eta vs tors. theta energy: -146.051 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1671.317468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.317468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.518732 (E_RNA) where: Base-Base interactions energy: -1200.925 where: short stacking energy: -458.226 Base-Backbone interact. energy: -3.700 local terms energy: -470.894168 where: bonds (distance) C4'-P energy: -93.270 bonds (distance) P-C4' energy: -95.895 flat angles C4'-P-C4' energy: -101.283 flat angles P-C4'-P energy: -68.241 tors. eta vs tors. theta energy: -112.206 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1702.520541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.520541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.899072 (E_RNA) where: Base-Base interactions energy: -1191.452 where: short stacking energy: -468.334 Base-Backbone interact. energy: 1.226 local terms energy: -514.672301 where: bonds (distance) C4'-P energy: -95.615 bonds (distance) P-C4' energy: -104.096 flat angles C4'-P-C4' energy: -119.974 flat angles P-C4'-P energy: -61.937 tors. eta vs tors. theta energy: -133.051 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1565.927847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.927847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.155136 (E_RNA) where: Base-Base interactions energy: -1092.619 where: short stacking energy: -445.739 Base-Backbone interact. energy: 5.197 local terms energy: -480.733619 where: bonds (distance) C4'-P energy: -88.870 bonds (distance) P-C4' energy: -102.734 flat angles C4'-P-C4' energy: -97.159 flat angles P-C4'-P energy: -68.792 tors. eta vs tors. theta energy: -123.179 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1562.930666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.930666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.872535 (E_RNA) where: Base-Base interactions energy: -1097.420 where: short stacking energy: -442.023 Base-Backbone interact. energy: -2.543 local terms energy: -465.908908 where: bonds (distance) C4'-P energy: -92.809 bonds (distance) P-C4' energy: -96.087 flat angles C4'-P-C4' energy: -101.975 flat angles P-C4'-P energy: -64.171 tors. eta vs tors. theta energy: -110.866 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1401.806497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.806497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.602253 (E_RNA) where: Base-Base interactions energy: -959.606 where: short stacking energy: -411.397 Base-Backbone interact. energy: -1.148 local terms energy: -453.848218 where: bonds (distance) C4'-P energy: -93.131 bonds (distance) P-C4' energy: -91.273 flat angles C4'-P-C4' energy: -89.253 flat angles P-C4'-P energy: -67.107 tors. eta vs tors. theta energy: -113.085 Dist. restrs. and SS energy: 12.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1361.201379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.201379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.234448 (E_RNA) where: Base-Base interactions energy: -957.850 where: short stacking energy: -405.475 Base-Backbone interact. energy: 4.293 local terms energy: -412.676932 where: bonds (distance) C4'-P energy: -80.841 bonds (distance) P-C4' energy: -81.033 flat angles C4'-P-C4' energy: -87.841 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -117.794 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1221.601981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.601981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.027693 (E_RNA) where: Base-Base interactions energy: -850.043 where: short stacking energy: -337.925 Base-Backbone interact. energy: -0.049 local terms energy: -378.935542 where: bonds (distance) C4'-P energy: -85.454 bonds (distance) P-C4' energy: -72.450 flat angles C4'-P-C4' energy: -94.546 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -74.592 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1217.939608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.939608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.925568 (E_RNA) where: Base-Base interactions energy: -837.588 where: short stacking energy: -332.228 Base-Backbone interact. energy: -4.333 local terms energy: -388.005563 where: bonds (distance) C4'-P energy: -75.920 bonds (distance) P-C4' energy: -80.721 flat angles C4'-P-C4' energy: -93.527 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -98.398 Dist. restrs. and SS energy: 11.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1812.272277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.272277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.852143 (E_RNA) where: Base-Base interactions energy: -1265.153 where: short stacking energy: -543.011 Base-Backbone interact. energy: -2.086 local terms energy: -552.612966 where: bonds (distance) C4'-P energy: -104.946 bonds (distance) P-C4' energy: -104.981 flat angles C4'-P-C4' energy: -105.673 flat angles P-C4'-P energy: -85.001 tors. eta vs tors. theta energy: -152.012 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1755.390187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.390187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.401974 (E_RNA) where: Base-Base interactions energy: -1213.461 where: short stacking energy: -532.934 Base-Backbone interact. energy: -1.932 local terms energy: -542.008939 where: bonds (distance) C4'-P energy: -103.717 bonds (distance) P-C4' energy: -94.532 flat angles C4'-P-C4' energy: -116.224 flat angles P-C4'-P energy: -69.996 tors. eta vs tors. theta energy: -157.540 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1713.711968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.711968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.358177 (E_RNA) where: Base-Base interactions energy: -1216.585 where: short stacking energy: -480.417 Base-Backbone interact. energy: -3.297 local terms energy: -497.476537 where: bonds (distance) C4'-P energy: -88.971 bonds (distance) P-C4' energy: -86.102 flat angles C4'-P-C4' energy: -113.268 flat angles P-C4'-P energy: -72.101 tors. eta vs tors. theta energy: -137.035 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1608.959322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.959322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.677296 (E_RNA) where: Base-Base interactions energy: -1106.561 where: short stacking energy: -485.056 Base-Backbone interact. energy: 3.586 local terms energy: -507.703067 where: bonds (distance) C4'-P energy: -100.312 bonds (distance) P-C4' energy: -88.633 flat angles C4'-P-C4' energy: -111.109 flat angles P-C4'-P energy: -73.283 tors. eta vs tors. theta energy: -134.366 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1578.681055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.681055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.912357 (E_RNA) where: Base-Base interactions energy: -1108.560 where: short stacking energy: -453.331 Base-Backbone interact. energy: -1.905 local terms energy: -470.446586 where: bonds (distance) C4'-P energy: -84.602 bonds (distance) P-C4' energy: -91.518 flat angles C4'-P-C4' energy: -101.673 flat angles P-C4'-P energy: -69.414 tors. eta vs tors. theta energy: -123.239 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1508.999669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.999669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.607540 (E_RNA) where: Base-Base interactions energy: -1050.361 where: short stacking energy: -433.461 Base-Backbone interact. energy: 0.061 local terms energy: -462.307696 where: bonds (distance) C4'-P energy: -89.191 bonds (distance) P-C4' energy: -87.387 flat angles C4'-P-C4' energy: -108.475 flat angles P-C4'-P energy: -60.342 tors. eta vs tors. theta energy: -116.912 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1385.747758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.747758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.990724 (E_RNA) where: Base-Base interactions energy: -973.928 where: short stacking energy: -398.841 Base-Backbone interact. energy: 6.077 local terms energy: -433.139261 where: bonds (distance) C4'-P energy: -72.976 bonds (distance) P-C4' energy: -84.561 flat angles C4'-P-C4' energy: -97.231 flat angles P-C4'-P energy: -63.134 tors. eta vs tors. theta energy: -115.238 Dist. restrs. and SS energy: 15.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1409.993039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.993039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.380682 (E_RNA) where: Base-Base interactions energy: -978.380 where: short stacking energy: -414.187 Base-Backbone interact. energy: -3.584 local terms energy: -434.416714 where: bonds (distance) C4'-P energy: -90.043 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -111.440 flat angles P-C4'-P energy: -67.977 tors. eta vs tors. theta energy: -101.564 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1251.650595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.650595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.347584 (E_RNA) where: Base-Base interactions energy: -879.215 where: short stacking energy: -329.711 Base-Backbone interact. energy: -1.081 local terms energy: -382.051887 where: bonds (distance) C4'-P energy: -77.883 bonds (distance) P-C4' energy: -85.591 flat angles C4'-P-C4' energy: -79.968 flat angles P-C4'-P energy: -54.552 tors. eta vs tors. theta energy: -84.058 Dist. restrs. and SS energy: 10.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1184.655658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.655658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.564053 (E_RNA) where: Base-Base interactions energy: -799.215 where: short stacking energy: -323.152 Base-Backbone interact. energy: 2.902 local terms energy: -398.251378 where: bonds (distance) C4'-P energy: -84.058 bonds (distance) P-C4' energy: -81.710 flat angles C4'-P-C4' energy: -107.126 flat angles P-C4'-P energy: -56.253 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: 9.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1798.664106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.664106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.247121 (E_RNA) where: Base-Base interactions energy: -1256.129 where: short stacking energy: -516.566 Base-Backbone interact. energy: -4.292 local terms energy: -544.826116 where: bonds (distance) C4'-P energy: -100.554 bonds (distance) P-C4' energy: -95.950 flat angles C4'-P-C4' energy: -119.354 flat angles P-C4'-P energy: -75.806 tors. eta vs tors. theta energy: -153.163 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1758.006127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.006127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.310517 (E_RNA) where: Base-Base interactions energy: -1235.423 where: short stacking energy: -499.225 Base-Backbone interact. energy: -3.157 local terms energy: -520.730509 where: bonds (distance) C4'-P energy: -102.781 bonds (distance) P-C4' energy: -96.686 flat angles C4'-P-C4' energy: -117.228 flat angles P-C4'-P energy: -70.883 tors. eta vs tors. theta energy: -133.152 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1732.105192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.105192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.794766 (E_RNA) where: Base-Base interactions energy: -1172.867 where: short stacking energy: -501.389 Base-Backbone interact. energy: -2.090 local terms energy: -558.837203 where: bonds (distance) C4'-P energy: -107.422 bonds (distance) P-C4' energy: -94.766 flat angles C4'-P-C4' energy: -117.953 flat angles P-C4'-P energy: -81.338 tors. eta vs tors. theta energy: -157.358 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1633.388735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.388735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.625802 (E_RNA) where: Base-Base interactions energy: -1125.557 where: short stacking energy: -467.987 Base-Backbone interact. energy: -2.519 local terms energy: -506.549747 where: bonds (distance) C4'-P energy: -99.896 bonds (distance) P-C4' energy: -90.672 flat angles C4'-P-C4' energy: -111.291 flat angles P-C4'-P energy: -75.287 tors. eta vs tors. theta energy: -129.405 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1531.730111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.730111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.632085 (E_RNA) where: Base-Base interactions energy: -1077.751 where: short stacking energy: -435.455 Base-Backbone interact. energy: -1.218 local terms energy: -456.662986 where: bonds (distance) C4'-P energy: -88.502 bonds (distance) P-C4' energy: -73.413 flat angles C4'-P-C4' energy: -102.241 flat angles P-C4'-P energy: -62.512 tors. eta vs tors. theta energy: -129.994 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1496.366517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.366517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.938482 (E_RNA) where: Base-Base interactions energy: -1063.921 where: short stacking energy: -417.339 Base-Backbone interact. energy: -0.949 local terms energy: -436.067797 where: bonds (distance) C4'-P energy: -82.641 bonds (distance) P-C4' energy: -77.940 flat angles C4'-P-C4' energy: -101.981 flat angles P-C4'-P energy: -68.181 tors. eta vs tors. theta energy: -105.324 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1358.242960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.242960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.589964 (E_RNA) where: Base-Base interactions energy: -937.626 where: short stacking energy: -389.352 Base-Backbone interact. energy: 4.964 local terms energy: -439.927414 where: bonds (distance) C4'-P energy: -87.504 bonds (distance) P-C4' energy: -87.151 flat angles C4'-P-C4' energy: -101.993 flat angles P-C4'-P energy: -57.764 tors. eta vs tors. theta energy: -105.515 Dist. restrs. and SS energy: 14.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1277.829455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.829455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.968911 (E_RNA) where: Base-Base interactions energy: -870.402 where: short stacking energy: -366.327 Base-Backbone interact. energy: 1.639 local terms energy: -419.205259 where: bonds (distance) C4'-P energy: -82.455 bonds (distance) P-C4' energy: -99.023 flat angles C4'-P-C4' energy: -99.313 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -91.649 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1260.671194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.671194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.917586 (E_RNA) where: Base-Base interactions energy: -898.797 where: short stacking energy: -356.888 Base-Backbone interact. energy: -1.618 local terms energy: -364.502695 where: bonds (distance) C4'-P energy: -72.128 bonds (distance) P-C4' energy: -72.653 flat angles C4'-P-C4' energy: -77.533 flat angles P-C4'-P energy: -56.541 tors. eta vs tors. theta energy: -85.647 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1191.400825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.400825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.746906 (E_RNA) where: Base-Base interactions energy: -824.591 where: short stacking energy: -304.590 Base-Backbone interact. energy: -3.921 local terms energy: -377.234132 where: bonds (distance) C4'-P energy: -73.371 bonds (distance) P-C4' energy: -100.462 flat angles C4'-P-C4' energy: -83.870 flat angles P-C4'-P energy: -50.030 tors. eta vs tors. theta energy: -69.502 Dist. restrs. and SS energy: 14.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1807.216541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.216541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.837440 (E_RNA) where: Base-Base interactions energy: -1251.016 where: short stacking energy: -521.701 Base-Backbone interact. energy: -4.354 local terms energy: -560.467764 where: bonds (distance) C4'-P energy: -108.860 bonds (distance) P-C4' energy: -107.592 flat angles C4'-P-C4' energy: -122.339 flat angles P-C4'-P energy: -73.025 tors. eta vs tors. theta energy: -148.652 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1769.112150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.112150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.230208 (E_RNA) where: Base-Base interactions energy: -1247.907 where: short stacking energy: -511.390 Base-Backbone interact. energy: 0.151 local terms energy: -523.473416 where: bonds (distance) C4'-P energy: -92.238 bonds (distance) P-C4' energy: -98.169 flat angles C4'-P-C4' energy: -120.159 flat angles P-C4'-P energy: -71.448 tors. eta vs tors. theta energy: -141.460 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1736.597378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.597378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.704801 (E_RNA) where: Base-Base interactions energy: -1189.304 where: short stacking energy: -528.216 Base-Backbone interact. energy: -2.733 local terms energy: -545.668238 where: bonds (distance) C4'-P energy: -110.023 bonds (distance) P-C4' energy: -92.788 flat angles C4'-P-C4' energy: -116.556 flat angles P-C4'-P energy: -69.972 tors. eta vs tors. theta energy: -156.329 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1685.817718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.817718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.419778 (E_RNA) where: Base-Base interactions energy: -1169.418 where: short stacking energy: -477.503 Base-Backbone interact. energy: -1.117 local terms energy: -515.884534 where: bonds (distance) C4'-P energy: -87.255 bonds (distance) P-C4' energy: -110.861 flat angles C4'-P-C4' energy: -113.578 flat angles P-C4'-P energy: -62.735 tors. eta vs tors. theta energy: -141.456 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1581.466392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.466392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.685043 (E_RNA) where: Base-Base interactions energy: -1092.689 where: short stacking energy: -450.784 Base-Backbone interact. energy: -4.400 local terms energy: -487.595990 where: bonds (distance) C4'-P energy: -94.093 bonds (distance) P-C4' energy: -88.327 flat angles C4'-P-C4' energy: -105.468 flat angles P-C4'-P energy: -63.846 tors. eta vs tors. theta energy: -135.862 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1466.716478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.716478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.936563 (E_RNA) where: Base-Base interactions energy: -1007.844 where: short stacking energy: -421.499 Base-Backbone interact. energy: -2.657 local terms energy: -462.435888 where: bonds (distance) C4'-P energy: -83.721 bonds (distance) P-C4' energy: -98.953 flat angles C4'-P-C4' energy: -94.588 flat angles P-C4'-P energy: -70.440 tors. eta vs tors. theta energy: -114.734 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1390.381669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.381669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.079879 (E_RNA) where: Base-Base interactions energy: -939.374 where: short stacking energy: -385.808 Base-Backbone interact. energy: -2.734 local terms energy: -454.972134 where: bonds (distance) C4'-P energy: -94.985 bonds (distance) P-C4' energy: -93.150 flat angles C4'-P-C4' energy: -106.182 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -104.469 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1288.238500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.238500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.525278 (E_RNA) where: Base-Base interactions energy: -900.591 where: short stacking energy: -343.176 Base-Backbone interact. energy: -1.063 local terms energy: -388.871754 where: bonds (distance) C4'-P energy: -93.965 bonds (distance) P-C4' energy: -102.056 flat angles C4'-P-C4' energy: -76.184 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -73.828 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1301.538188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.538188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.417531 (E_RNA) where: Base-Base interactions energy: -895.058 where: short stacking energy: -337.102 Base-Backbone interact. energy: -2.416 local terms energy: -408.943633 where: bonds (distance) C4'-P energy: -69.613 bonds (distance) P-C4' energy: -95.335 flat angles C4'-P-C4' energy: -89.843 flat angles P-C4'-P energy: -67.068 tors. eta vs tors. theta energy: -87.085 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1209.619699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.619699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.595355 (E_RNA) where: Base-Base interactions energy: -847.043 where: short stacking energy: -315.608 Base-Backbone interact. energy: 2.268 local terms energy: -372.820987 where: bonds (distance) C4'-P energy: -80.110 bonds (distance) P-C4' energy: -90.121 flat angles C4'-P-C4' energy: -86.995 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -72.288 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1838.907421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.907421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.848254 (E_RNA) where: Base-Base interactions energy: -1301.607 where: short stacking energy: -561.090 Base-Backbone interact. energy: 4.029 local terms energy: -549.270025 where: bonds (distance) C4'-P energy: -104.109 bonds (distance) P-C4' energy: -98.840 flat angles C4'-P-C4' energy: -123.981 flat angles P-C4'-P energy: -74.327 tors. eta vs tors. theta energy: -148.013 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1754.763877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.763877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.649767 (E_RNA) where: Base-Base interactions energy: -1226.755 where: short stacking energy: -489.657 Base-Backbone interact. energy: -0.894 local terms energy: -529.001416 where: bonds (distance) C4'-P energy: -97.699 bonds (distance) P-C4' energy: -105.608 flat angles C4'-P-C4' energy: -121.717 flat angles P-C4'-P energy: -70.090 tors. eta vs tors. theta energy: -133.888 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1750.303672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.303672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.498505 (E_RNA) where: Base-Base interactions energy: -1213.905 where: short stacking energy: -539.074 Base-Backbone interact. energy: 5.402 local terms energy: -542.995044 where: bonds (distance) C4'-P energy: -97.301 bonds (distance) P-C4' energy: -96.692 flat angles C4'-P-C4' energy: -116.990 flat angles P-C4'-P energy: -74.912 tors. eta vs tors. theta energy: -157.100 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1672.641086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.641086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.702922 (E_RNA) where: Base-Base interactions energy: -1153.103 where: short stacking energy: -491.288 Base-Backbone interact. energy: 1.149 local terms energy: -521.749203 where: bonds (distance) C4'-P energy: -98.636 bonds (distance) P-C4' energy: -94.785 flat angles C4'-P-C4' energy: -107.889 flat angles P-C4'-P energy: -71.525 tors. eta vs tors. theta energy: -148.915 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1542.908386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.908386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.766925 (E_RNA) where: Base-Base interactions energy: -1071.744 where: short stacking energy: -435.018 Base-Backbone interact. energy: -1.518 local terms energy: -472.504511 where: bonds (distance) C4'-P energy: -89.668 bonds (distance) P-C4' energy: -94.032 flat angles C4'-P-C4' energy: -104.303 flat angles P-C4'-P energy: -74.772 tors. eta vs tors. theta energy: -109.730 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1475.289481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.289481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.234369 (E_RNA) where: Base-Base interactions energy: -1014.129 where: short stacking energy: -414.122 Base-Backbone interact. energy: 0.814 local terms energy: -467.919334 where: bonds (distance) C4'-P energy: -85.097 bonds (distance) P-C4' energy: -102.617 flat angles C4'-P-C4' energy: -106.290 flat angles P-C4'-P energy: -64.761 tors. eta vs tors. theta energy: -109.154 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1429.444351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.444351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.105444 (E_RNA) where: Base-Base interactions energy: -990.317 where: short stacking energy: -437.425 Base-Backbone interact. energy: -0.538 local terms energy: -451.250696 where: bonds (distance) C4'-P energy: -76.086 bonds (distance) P-C4' energy: -84.834 flat angles C4'-P-C4' energy: -98.549 flat angles P-C4'-P energy: -71.762 tors. eta vs tors. theta energy: -120.020 Dist. restrs. and SS energy: 12.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1340.177578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.177578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.318748 (E_RNA) where: Base-Base interactions energy: -915.468 where: short stacking energy: -360.378 Base-Backbone interact. energy: -5.119 local terms energy: -424.731038 where: bonds (distance) C4'-P energy: -88.885 bonds (distance) P-C4' energy: -84.230 flat angles C4'-P-C4' energy: -107.080 flat angles P-C4'-P energy: -55.000 tors. eta vs tors. theta energy: -89.535 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1277.923421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.923421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.200375 (E_RNA) where: Base-Base interactions energy: -908.829 where: short stacking energy: -349.363 Base-Backbone interact. energy: -2.148 local terms energy: -372.223411 where: bonds (distance) C4'-P energy: -73.266 bonds (distance) P-C4' energy: -80.576 flat angles C4'-P-C4' energy: -96.688 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1208.475589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.475589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.323838 (E_RNA) where: Base-Base interactions energy: -867.206 where: short stacking energy: -345.877 Base-Backbone interact. energy: 8.082 local terms energy: -358.199401 where: bonds (distance) C4'-P energy: -71.692 bonds (distance) P-C4' energy: -80.947 flat angles C4'-P-C4' energy: -79.538 flat angles P-C4'-P energy: -50.764 tors. eta vs tors. theta energy: -75.258 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1832.287790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.287790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.169057 (E_RNA) where: Base-Base interactions energy: -1298.206 where: short stacking energy: -548.816 Base-Backbone interact. energy: -1.824 local terms energy: -539.138614 where: bonds (distance) C4'-P energy: -102.258 bonds (distance) P-C4' energy: -93.801 flat angles C4'-P-C4' energy: -123.540 flat angles P-C4'-P energy: -67.692 tors. eta vs tors. theta energy: -151.847 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1774.822456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.822456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.464226 (E_RNA) where: Base-Base interactions energy: -1246.343 where: short stacking energy: -512.489 Base-Backbone interact. energy: -0.823 local terms energy: -530.298446 where: bonds (distance) C4'-P energy: -93.931 bonds (distance) P-C4' energy: -106.969 flat angles C4'-P-C4' energy: -117.002 flat angles P-C4'-P energy: -78.394 tors. eta vs tors. theta energy: -134.003 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1762.605544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.605544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.144789 (E_RNA) where: Base-Base interactions energy: -1217.511 where: short stacking energy: -535.253 Base-Backbone interact. energy: -0.897 local terms energy: -544.736704 where: bonds (distance) C4'-P energy: -96.222 bonds (distance) P-C4' energy: -100.087 flat angles C4'-P-C4' energy: -113.099 flat angles P-C4'-P energy: -77.892 tors. eta vs tors. theta energy: -157.437 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1661.621061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.621061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.939284 (E_RNA) where: Base-Base interactions energy: -1160.855 where: short stacking energy: -479.945 Base-Backbone interact. energy: 7.946 local terms energy: -510.029619 where: bonds (distance) C4'-P energy: -101.287 bonds (distance) P-C4' energy: -92.121 flat angles C4'-P-C4' energy: -103.854 flat angles P-C4'-P energy: -66.282 tors. eta vs tors. theta energy: -146.484 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1561.636863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.636863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.270575 (E_RNA) where: Base-Base interactions energy: -1074.101 where: short stacking energy: -444.353 Base-Backbone interact. energy: -1.721 local terms energy: -491.448743 where: bonds (distance) C4'-P energy: -103.148 bonds (distance) P-C4' energy: -97.071 flat angles C4'-P-C4' energy: -94.892 flat angles P-C4'-P energy: -77.860 tors. eta vs tors. theta energy: -118.478 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1476.987655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.987655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.486483 (E_RNA) where: Base-Base interactions energy: -1030.669 where: short stacking energy: -411.420 Base-Backbone interact. energy: -3.587 local terms energy: -450.230412 where: bonds (distance) C4'-P energy: -65.221 bonds (distance) P-C4' energy: -85.748 flat angles C4'-P-C4' energy: -113.199 flat angles P-C4'-P energy: -71.488 tors. eta vs tors. theta energy: -114.574 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1465.192990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.192990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.896859 (E_RNA) where: Base-Base interactions energy: -1019.599 where: short stacking energy: -416.990 Base-Backbone interact. energy: -0.471 local terms energy: -454.826350 where: bonds (distance) C4'-P energy: -89.660 bonds (distance) P-C4' energy: -84.123 flat angles C4'-P-C4' energy: -98.012 flat angles P-C4'-P energy: -74.919 tors. eta vs tors. theta energy: -108.113 Dist. restrs. and SS energy: 9.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1296.709710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.709710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.503734 (E_RNA) where: Base-Base interactions energy: -885.841 where: short stacking energy: -347.892 Base-Backbone interact. energy: -3.320 local terms energy: -415.342150 where: bonds (distance) C4'-P energy: -89.150 bonds (distance) P-C4' energy: -89.644 flat angles C4'-P-C4' energy: -88.487 flat angles P-C4'-P energy: -49.821 tors. eta vs tors. theta energy: -98.241 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1274.319223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.319223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.276495 (E_RNA) where: Base-Base interactions energy: -882.475 where: short stacking energy: -355.802 Base-Backbone interact. energy: -1.966 local terms energy: -392.835623 where: bonds (distance) C4'-P energy: -84.909 bonds (distance) P-C4' energy: -75.799 flat angles C4'-P-C4' energy: -86.501 flat angles P-C4'-P energy: -61.125 tors. eta vs tors. theta energy: -84.501 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1194.639530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.639530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.663543 (E_RNA) where: Base-Base interactions energy: -790.121 where: short stacking energy: -327.029 Base-Backbone interact. energy: -1.930 local terms energy: -412.612157 where: bonds (distance) C4'-P energy: -97.126 bonds (distance) P-C4' energy: -88.181 flat angles C4'-P-C4' energy: -83.459 flat angles P-C4'-P energy: -53.326 tors. eta vs tors. theta energy: -90.520 Dist. restrs. and SS energy: 10.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1839.969761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.969761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.634931 (E_RNA) where: Base-Base interactions energy: -1274.788 where: short stacking energy: -526.212 Base-Backbone interact. energy: -2.531 local terms energy: -569.316331 where: bonds (distance) C4'-P energy: -102.816 bonds (distance) P-C4' energy: -109.830 flat angles C4'-P-C4' energy: -119.556 flat angles P-C4'-P energy: -87.492 tors. eta vs tors. theta energy: -149.622 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1749.757357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.757357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.584150 (E_RNA) where: Base-Base interactions energy: -1201.597 where: short stacking energy: -490.878 Base-Backbone interact. energy: 3.846 local terms energy: -553.833038 where: bonds (distance) C4'-P energy: -109.652 bonds (distance) P-C4' energy: -112.646 flat angles C4'-P-C4' energy: -110.487 flat angles P-C4'-P energy: -87.099 tors. eta vs tors. theta energy: -133.949 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1733.452092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.452092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.467030 (E_RNA) where: Base-Base interactions energy: -1212.365 where: short stacking energy: -499.929 Base-Backbone interact. energy: -1.102 local terms energy: -521.000172 where: bonds (distance) C4'-P energy: -81.405 bonds (distance) P-C4' energy: -102.842 flat angles C4'-P-C4' energy: -111.338 flat angles P-C4'-P energy: -77.644 tors. eta vs tors. theta energy: -147.772 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1668.370461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.370461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.404143 (E_RNA) where: Base-Base interactions energy: -1153.885 where: short stacking energy: -473.784 Base-Backbone interact. energy: -0.323 local terms energy: -515.196151 where: bonds (distance) C4'-P energy: -99.976 bonds (distance) P-C4' energy: -112.989 flat angles C4'-P-C4' energy: -105.677 flat angles P-C4'-P energy: -61.781 tors. eta vs tors. theta energy: -134.773 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1559.764520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.764520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.226236 (E_RNA) where: Base-Base interactions energy: -1084.826 where: short stacking energy: -427.372 Base-Backbone interact. energy: -2.517 local terms energy: -477.882887 where: bonds (distance) C4'-P energy: -93.776 bonds (distance) P-C4' energy: -89.943 flat angles C4'-P-C4' energy: -98.083 flat angles P-C4'-P energy: -73.673 tors. eta vs tors. theta energy: -122.408 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1479.644503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.644503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.089795 (E_RNA) where: Base-Base interactions energy: -1034.350 where: short stacking energy: -425.638 Base-Backbone interact. energy: 0.226 local terms energy: -456.965545 where: bonds (distance) C4'-P energy: -88.840 bonds (distance) P-C4' energy: -98.155 flat angles C4'-P-C4' energy: -99.170 flat angles P-C4'-P energy: -58.467 tors. eta vs tors. theta energy: -112.333 Dist. restrs. and SS energy: 11.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1422.317027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.317027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.546453 (E_RNA) where: Base-Base interactions energy: -985.178 where: short stacking energy: -397.750 Base-Backbone interact. energy: -5.204 local terms energy: -446.164897 where: bonds (distance) C4'-P energy: -91.502 bonds (distance) P-C4' energy: -82.243 flat angles C4'-P-C4' energy: -110.004 flat angles P-C4'-P energy: -55.070 tors. eta vs tors. theta energy: -107.346 Dist. restrs. and SS energy: 14.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1317.977040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.977040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.013469 (E_RNA) where: Base-Base interactions energy: -883.429 where: short stacking energy: -357.078 Base-Backbone interact. energy: -2.156 local terms energy: -437.428468 where: bonds (distance) C4'-P energy: -92.447 bonds (distance) P-C4' energy: -89.659 flat angles C4'-P-C4' energy: -89.260 flat angles P-C4'-P energy: -65.038 tors. eta vs tors. theta energy: -101.024 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1281.576604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.576604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.814879 (E_RNA) where: Base-Base interactions energy: -888.530 where: short stacking energy: -360.317 Base-Backbone interact. energy: -1.375 local terms energy: -397.909258 where: bonds (distance) C4'-P energy: -90.761 bonds (distance) P-C4' energy: -84.900 flat angles C4'-P-C4' energy: -84.805 flat angles P-C4'-P energy: -55.682 tors. eta vs tors. theta energy: -81.761 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1162.703808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.703808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.040733 (E_RNA) where: Base-Base interactions energy: -798.469 where: short stacking energy: -303.676 Base-Backbone interact. energy: 0.956 local terms energy: -378.527608 where: bonds (distance) C4'-P energy: -83.355 bonds (distance) P-C4' energy: -79.958 flat angles C4'-P-C4' energy: -76.902 flat angles P-C4'-P energy: -63.895 tors. eta vs tors. theta energy: -74.418 Dist. restrs. and SS energy: 13.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1860.339303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.339303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.448340 (E_RNA) where: Base-Base interactions energy: -1284.503 where: short stacking energy: -551.986 Base-Backbone interact. energy: -6.605 local terms energy: -576.340892 where: bonds (distance) C4'-P energy: -102.952 bonds (distance) P-C4' energy: -111.905 flat angles C4'-P-C4' energy: -126.234 flat angles P-C4'-P energy: -79.221 tors. eta vs tors. theta energy: -156.029 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1756.913668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.913668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.177952 (E_RNA) where: Base-Base interactions energy: -1225.957 where: short stacking energy: -495.647 Base-Backbone interact. energy: 1.032 local terms energy: -535.253046 where: bonds (distance) C4'-P energy: -96.031 bonds (distance) P-C4' energy: -105.699 flat angles C4'-P-C4' energy: -116.412 flat angles P-C4'-P energy: -79.173 tors. eta vs tors. theta energy: -137.939 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1742.317899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.317899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.292823 (E_RNA) where: Base-Base interactions energy: -1211.442 where: short stacking energy: -517.939 Base-Backbone interact. energy: -3.148 local terms energy: -528.703009 where: bonds (distance) C4'-P energy: -94.797 bonds (distance) P-C4' energy: -86.736 flat angles C4'-P-C4' energy: -115.670 flat angles P-C4'-P energy: -84.363 tors. eta vs tors. theta energy: -147.137 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1682.438175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.438175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.076074 (E_RNA) where: Base-Base interactions energy: -1163.792 where: short stacking energy: -484.279 Base-Backbone interact. energy: -1.940 local terms energy: -518.344516 where: bonds (distance) C4'-P energy: -81.477 bonds (distance) P-C4' energy: -97.486 flat angles C4'-P-C4' energy: -115.190 flat angles P-C4'-P energy: -79.761 tors. eta vs tors. theta energy: -144.432 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1562.914724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.914724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.614565 (E_RNA) where: Base-Base interactions energy: -1067.812 where: short stacking energy: -436.831 Base-Backbone interact. energy: -2.622 local terms energy: -498.180496 where: bonds (distance) C4'-P energy: -97.915 bonds (distance) P-C4' energy: -94.315 flat angles C4'-P-C4' energy: -112.356 flat angles P-C4'-P energy: -74.051 tors. eta vs tors. theta energy: -119.543 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1504.012497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.012497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.853662 (E_RNA) where: Base-Base interactions energy: -1025.340 where: short stacking energy: -432.257 Base-Backbone interact. energy: -0.300 local terms energy: -482.214141 where: bonds (distance) C4'-P energy: -85.405 bonds (distance) P-C4' energy: -87.724 flat angles C4'-P-C4' energy: -105.070 flat angles P-C4'-P energy: -76.595 tors. eta vs tors. theta energy: -127.419 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1403.508053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.508053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.357962 (E_RNA) where: Base-Base interactions energy: -963.359 where: short stacking energy: -385.710 Base-Backbone interact. energy: -4.424 local terms energy: -446.574600 where: bonds (distance) C4'-P energy: -90.041 bonds (distance) P-C4' energy: -86.699 flat angles C4'-P-C4' energy: -105.185 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -114.849 Dist. restrs. and SS energy: 10.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1314.927390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.927390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.348102 (E_RNA) where: Base-Base interactions energy: -898.439 where: short stacking energy: -354.864 Base-Backbone interact. energy: -1.122 local terms energy: -424.786614 where: bonds (distance) C4'-P energy: -87.809 bonds (distance) P-C4' energy: -90.812 flat angles C4'-P-C4' energy: -93.890 flat angles P-C4'-P energy: -62.478 tors. eta vs tors. theta energy: -89.798 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1244.188151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.188151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.336007 (E_RNA) where: Base-Base interactions energy: -875.747 where: short stacking energy: -337.834 Base-Backbone interact. energy: -3.608 local terms energy: -372.981334 where: bonds (distance) C4'-P energy: -75.655 bonds (distance) P-C4' energy: -67.689 flat angles C4'-P-C4' energy: -91.851 flat angles P-C4'-P energy: -60.736 tors. eta vs tors. theta energy: -77.051 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1183.916387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.916387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.077859 (E_RNA) where: Base-Base interactions energy: -836.410 where: short stacking energy: -334.198 Base-Backbone interact. energy: 4.916 local terms energy: -362.583404 where: bonds (distance) C4'-P energy: -69.198 bonds (distance) P-C4' energy: -86.622 flat angles C4'-P-C4' energy: -87.085 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -73.467 Dist. restrs. and SS energy: 10.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1846.617521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.617521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.117768 (E_RNA) where: Base-Base interactions energy: -1287.818 where: short stacking energy: -552.445 Base-Backbone interact. energy: -2.855 local terms energy: -562.444287 where: bonds (distance) C4'-P energy: -104.026 bonds (distance) P-C4' energy: -103.901 flat angles C4'-P-C4' energy: -120.107 flat angles P-C4'-P energy: -75.949 tors. eta vs tors. theta energy: -158.463 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1740.590864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.590864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.094412 (E_RNA) where: Base-Base interactions energy: -1190.562 where: short stacking energy: -491.413 Base-Backbone interact. energy: -4.349 local terms energy: -547.183178 where: bonds (distance) C4'-P energy: -102.483 bonds (distance) P-C4' energy: -92.905 flat angles C4'-P-C4' energy: -121.239 flat angles P-C4'-P energy: -74.680 tors. eta vs tors. theta energy: -155.876 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1713.292244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.292244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.617025 (E_RNA) where: Base-Base interactions energy: -1217.256 where: short stacking energy: -497.183 Base-Backbone interact. energy: -1.427 local terms energy: -496.934505 where: bonds (distance) C4'-P energy: -96.680 bonds (distance) P-C4' energy: -89.442 flat angles C4'-P-C4' energy: -116.139 flat angles P-C4'-P energy: -56.397 tors. eta vs tors. theta energy: -138.277 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1673.802720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.802720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.008727 (E_RNA) where: Base-Base interactions energy: -1143.067 where: short stacking energy: -489.323 Base-Backbone interact. energy: -3.748 local terms energy: -528.193736 where: bonds (distance) C4'-P energy: -105.981 bonds (distance) P-C4' energy: -96.431 flat angles C4'-P-C4' energy: -110.648 flat angles P-C4'-P energy: -76.506 tors. eta vs tors. theta energy: -138.628 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1556.119204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.119204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.402268 (E_RNA) where: Base-Base interactions energy: -1094.766 where: short stacking energy: -444.084 Base-Backbone interact. energy: 4.898 local terms energy: -469.533723 where: bonds (distance) C4'-P energy: -88.278 bonds (distance) P-C4' energy: -89.882 flat angles C4'-P-C4' energy: -109.692 flat angles P-C4'-P energy: -59.758 tors. eta vs tors. theta energy: -121.923 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1511.377707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.377707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.019902 (E_RNA) where: Base-Base interactions energy: -1044.220 where: short stacking energy: -429.353 Base-Backbone interact. energy: -0.799 local terms energy: -471.001183 where: bonds (distance) C4'-P energy: -88.954 bonds (distance) P-C4' energy: -83.654 flat angles C4'-P-C4' energy: -97.909 flat angles P-C4'-P energy: -77.562 tors. eta vs tors. theta energy: -122.921 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1370.731547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.731547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.210878 (E_RNA) where: Base-Base interactions energy: -960.633 where: short stacking energy: -396.588 Base-Backbone interact. energy: -3.265 local terms energy: -420.312708 where: bonds (distance) C4'-P energy: -74.010 bonds (distance) P-C4' energy: -93.974 flat angles C4'-P-C4' energy: -90.430 flat angles P-C4'-P energy: -49.469 tors. eta vs tors. theta energy: -112.430 Dist. restrs. and SS energy: 13.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1287.884337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.884337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.098468 (E_RNA) where: Base-Base interactions energy: -907.526 where: short stacking energy: -364.880 Base-Backbone interact. energy: 3.142 local terms energy: -392.714224 where: bonds (distance) C4'-P energy: -71.594 bonds (distance) P-C4' energy: -89.337 flat angles C4'-P-C4' energy: -88.701 flat angles P-C4'-P energy: -54.937 tors. eta vs tors. theta energy: -88.145 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1230.919847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.919847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.068587 (E_RNA) where: Base-Base interactions energy: -844.809 where: short stacking energy: -333.224 Base-Backbone interact. energy: -1.000 local terms energy: -398.259472 where: bonds (distance) C4'-P energy: -90.861 bonds (distance) P-C4' energy: -93.461 flat angles C4'-P-C4' energy: -82.048 flat angles P-C4'-P energy: -49.123 tors. eta vs tors. theta energy: -82.767 Dist. restrs. and SS energy: 13.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1179.383181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.383181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.155172 (E_RNA) where: Base-Base interactions energy: -848.727 where: short stacking energy: -316.587 Base-Backbone interact. energy: 9.687 local terms energy: -350.115002 where: bonds (distance) C4'-P energy: -78.859 bonds (distance) P-C4' energy: -73.864 flat angles C4'-P-C4' energy: -80.109 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -69.610 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1825.389154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.389154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.919021 (E_RNA) where: Base-Base interactions energy: -1269.881 where: short stacking energy: -534.171 Base-Backbone interact. energy: -4.419 local terms energy: -557.618919 where: bonds (distance) C4'-P energy: -105.151 bonds (distance) P-C4' energy: -105.918 flat angles C4'-P-C4' energy: -119.239 flat angles P-C4'-P energy: -71.749 tors. eta vs tors. theta energy: -155.561 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1783.124115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.124115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.609114 (E_RNA) where: Base-Base interactions energy: -1218.136 where: short stacking energy: -508.117 Base-Backbone interact. energy: -2.743 local terms energy: -562.729463 where: bonds (distance) C4'-P energy: -108.030 bonds (distance) P-C4' energy: -100.087 flat angles C4'-P-C4' energy: -124.588 flat angles P-C4'-P energy: -83.223 tors. eta vs tors. theta energy: -146.801 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1733.540658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.540658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.402973 (E_RNA) where: Base-Base interactions energy: -1236.970 where: short stacking energy: -485.995 Base-Backbone interact. energy: -1.964 local terms energy: -498.468852 where: bonds (distance) C4'-P energy: -89.890 bonds (distance) P-C4' energy: -91.347 flat angles C4'-P-C4' energy: -118.061 flat angles P-C4'-P energy: -70.163 tors. eta vs tors. theta energy: -129.007 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1644.048386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.048386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.065965 (E_RNA) where: Base-Base interactions energy: -1141.248 where: short stacking energy: -480.219 Base-Backbone interact. energy: -2.033 local terms energy: -501.784279 where: bonds (distance) C4'-P energy: -88.242 bonds (distance) P-C4' energy: -91.871 flat angles C4'-P-C4' energy: -113.774 flat angles P-C4'-P energy: -76.534 tors. eta vs tors. theta energy: -131.363 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1520.750848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.750848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.408851 (E_RNA) where: Base-Base interactions energy: -1051.588 where: short stacking energy: -465.050 Base-Backbone interact. energy: -1.861 local terms energy: -468.959691 where: bonds (distance) C4'-P energy: -84.315 bonds (distance) P-C4' energy: -84.914 flat angles C4'-P-C4' energy: -96.984 flat angles P-C4'-P energy: -76.153 tors. eta vs tors. theta energy: -126.594 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1528.531997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.531997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.802661 (E_RNA) where: Base-Base interactions energy: -1063.689 where: short stacking energy: -410.420 Base-Backbone interact. energy: -2.114 local terms energy: -465.999645 where: bonds (distance) C4'-P energy: -92.175 bonds (distance) P-C4' energy: -91.144 flat angles C4'-P-C4' energy: -103.094 flat angles P-C4'-P energy: -68.919 tors. eta vs tors. theta energy: -110.667 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1388.026855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.026855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.328071 (E_RNA) where: Base-Base interactions energy: -955.550 where: short stacking energy: -394.012 Base-Backbone interact. energy: -1.572 local terms energy: -447.206106 where: bonds (distance) C4'-P energy: -89.254 bonds (distance) P-C4' energy: -96.612 flat angles C4'-P-C4' energy: -91.367 flat angles P-C4'-P energy: -62.685 tors. eta vs tors. theta energy: -107.289 Dist. restrs. and SS energy: 16.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1308.926535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.926535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.790393 (E_RNA) where: Base-Base interactions energy: -919.263 where: short stacking energy: -370.253 Base-Backbone interact. energy: -2.774 local terms energy: -392.753691 where: bonds (distance) C4'-P energy: -78.608 bonds (distance) P-C4' energy: -79.111 flat angles C4'-P-C4' energy: -87.280 flat angles P-C4'-P energy: -57.517 tors. eta vs tors. theta energy: -90.238 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1236.773188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.773188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.315460 (E_RNA) where: Base-Base interactions energy: -868.403 where: short stacking energy: -340.311 Base-Backbone interact. energy: 4.586 local terms energy: -379.498581 where: bonds (distance) C4'-P energy: -77.696 bonds (distance) P-C4' energy: -98.661 flat angles C4'-P-C4' energy: -97.261 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -61.400 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1184.910580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.910580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.254477 (E_RNA) where: Base-Base interactions energy: -838.107 where: short stacking energy: -321.163 Base-Backbone interact. energy: -2.651 local terms energy: -351.496960 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -84.530 flat angles C4'-P-C4' energy: -82.344 flat angles P-C4'-P energy: -56.518 tors. eta vs tors. theta energy: -67.977 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1827.865243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.865243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.540648 (E_RNA) where: Base-Base interactions energy: -1274.028 where: short stacking energy: -549.018 Base-Backbone interact. energy: -0.933 local terms energy: -559.578992 where: bonds (distance) C4'-P energy: -106.186 bonds (distance) P-C4' energy: -106.618 flat angles C4'-P-C4' energy: -122.891 flat angles P-C4'-P energy: -71.364 tors. eta vs tors. theta energy: -152.520 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1750.118892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.118892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.218206 (E_RNA) where: Base-Base interactions energy: -1221.945 where: short stacking energy: -513.841 Base-Backbone interact. energy: -1.322 local terms energy: -529.950994 where: bonds (distance) C4'-P energy: -94.585 bonds (distance) P-C4' energy: -102.279 flat angles C4'-P-C4' energy: -122.970 flat angles P-C4'-P energy: -66.976 tors. eta vs tors. theta energy: -143.141 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1694.796245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.796245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.122640 (E_RNA) where: Base-Base interactions energy: -1204.349 where: short stacking energy: -462.148 Base-Backbone interact. energy: -2.692 local terms energy: -491.081555 where: bonds (distance) C4'-P energy: -83.479 bonds (distance) P-C4' energy: -111.863 flat angles C4'-P-C4' energy: -89.788 flat angles P-C4'-P energy: -80.122 tors. eta vs tors. theta energy: -125.829 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1643.102462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.102462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.131909 (E_RNA) where: Base-Base interactions energy: -1148.719 where: short stacking energy: -480.323 Base-Backbone interact. energy: 3.061 local terms energy: -498.473526 where: bonds (distance) C4'-P energy: -87.949 bonds (distance) P-C4' energy: -100.979 flat angles C4'-P-C4' energy: -106.075 flat angles P-C4'-P energy: -65.578 tors. eta vs tors. theta energy: -137.892 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1586.714150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.714150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.577506 (E_RNA) where: Base-Base interactions energy: -1085.511 where: short stacking energy: -461.840 Base-Backbone interact. energy: -2.040 local terms energy: -501.026663 where: bonds (distance) C4'-P energy: -88.662 bonds (distance) P-C4' energy: -107.466 flat angles C4'-P-C4' energy: -105.989 flat angles P-C4'-P energy: -73.922 tors. eta vs tors. theta energy: -124.988 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1544.757368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.757368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.647313 (E_RNA) where: Base-Base interactions energy: -1065.642 where: short stacking energy: -428.513 Base-Backbone interact. energy: -3.432 local terms energy: -479.573811 where: bonds (distance) C4'-P energy: -91.391 bonds (distance) P-C4' energy: -101.786 flat angles C4'-P-C4' energy: -103.943 flat angles P-C4'-P energy: -63.939 tors. eta vs tors. theta energy: -118.515 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1411.299793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.299793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.359834 (E_RNA) where: Base-Base interactions energy: -977.125 where: short stacking energy: -392.489 Base-Backbone interact. energy: -0.886 local terms energy: -442.349548 where: bonds (distance) C4'-P energy: -84.847 bonds (distance) P-C4' energy: -89.936 flat angles C4'-P-C4' energy: -95.514 flat angles P-C4'-P energy: -64.762 tors. eta vs tors. theta energy: -107.290 Dist. restrs. and SS energy: 9.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1318.513637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.513637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.111140 (E_RNA) where: Base-Base interactions energy: -906.823 where: short stacking energy: -346.787 Base-Backbone interact. energy: 1.070 local terms energy: -428.357896 where: bonds (distance) C4'-P energy: -85.263 bonds (distance) P-C4' energy: -89.025 flat angles C4'-P-C4' energy: -94.506 flat angles P-C4'-P energy: -64.863 tors. eta vs tors. theta energy: -94.702 Dist. restrs. and SS energy: 15.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1310.663005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.663005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.471482 (E_RNA) where: Base-Base interactions energy: -929.885 where: short stacking energy: -360.467 Base-Backbone interact. energy: -0.143 local terms energy: -384.443536 where: bonds (distance) C4'-P energy: -83.890 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -56.343 tors. eta vs tors. theta energy: -97.192 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1175.557169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.557169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.597253 (E_RNA) where: Base-Base interactions energy: -822.179 where: short stacking energy: -300.836 Base-Backbone interact. energy: 1.748 local terms energy: -369.165898 where: bonds (distance) C4'-P energy: -80.810 bonds (distance) P-C4' energy: -81.251 flat angles C4'-P-C4' energy: -87.887 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: 14.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1815.756259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.756259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.694278 (E_RNA) where: Base-Base interactions energy: -1276.843 where: short stacking energy: -556.632 Base-Backbone interact. energy: 1.170 local terms energy: -547.021096 where: bonds (distance) C4'-P energy: -94.936 bonds (distance) P-C4' energy: -89.332 flat angles C4'-P-C4' energy: -122.427 flat angles P-C4'-P energy: -80.601 tors. eta vs tors. theta energy: -159.725 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1772.233903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.233903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.184968 (E_RNA) where: Base-Base interactions energy: -1240.312 where: short stacking energy: -503.456 Base-Backbone interact. energy: 2.974 local terms energy: -535.846970 where: bonds (distance) C4'-P energy: -95.952 bonds (distance) P-C4' energy: -96.603 flat angles C4'-P-C4' energy: -112.073 flat angles P-C4'-P energy: -75.864 tors. eta vs tors. theta energy: -155.355 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1713.052041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.052041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.848731 (E_RNA) where: Base-Base interactions energy: -1182.358 where: short stacking energy: -489.891 Base-Backbone interact. energy: -3.452 local terms energy: -529.038734 where: bonds (distance) C4'-P energy: -96.198 bonds (distance) P-C4' energy: -103.458 flat angles C4'-P-C4' energy: -108.977 flat angles P-C4'-P energy: -77.549 tors. eta vs tors. theta energy: -142.858 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1689.503912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.503912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.157626 (E_RNA) where: Base-Base interactions energy: -1179.272 where: short stacking energy: -480.094 Base-Backbone interact. energy: 2.017 local terms energy: -514.902648 where: bonds (distance) C4'-P energy: -96.798 bonds (distance) P-C4' energy: -104.876 flat angles C4'-P-C4' energy: -110.233 flat angles P-C4'-P energy: -66.566 tors. eta vs tors. theta energy: -136.429 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1545.473161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.473161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.349640 (E_RNA) where: Base-Base interactions energy: -1069.301 where: short stacking energy: -438.105 Base-Backbone interact. energy: 0.392 local terms energy: -478.440389 where: bonds (distance) C4'-P energy: -80.686 bonds (distance) P-C4' energy: -104.505 flat angles C4'-P-C4' energy: -104.257 flat angles P-C4'-P energy: -69.141 tors. eta vs tors. theta energy: -119.852 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1539.846574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.846574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.198483 (E_RNA) where: Base-Base interactions energy: -1074.998 where: short stacking energy: -433.018 Base-Backbone interact. energy: -0.939 local terms energy: -467.261246 where: bonds (distance) C4'-P energy: -99.529 bonds (distance) P-C4' energy: -83.634 flat angles C4'-P-C4' energy: -94.361 flat angles P-C4'-P energy: -68.225 tors. eta vs tors. theta energy: -121.513 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1411.299457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.299457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.777133 (E_RNA) where: Base-Base interactions energy: -983.396 where: short stacking energy: -394.924 Base-Backbone interact. energy: -2.748 local terms energy: -438.633491 where: bonds (distance) C4'-P energy: -91.392 bonds (distance) P-C4' energy: -84.348 flat angles C4'-P-C4' energy: -105.905 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -109.956 Dist. restrs. and SS energy: 13.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1368.518987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.518987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.137320 (E_RNA) where: Base-Base interactions energy: -943.446 where: short stacking energy: -376.214 Base-Backbone interact. energy: -4.234 local terms energy: -434.457607 where: bonds (distance) C4'-P energy: -105.606 bonds (distance) P-C4' energy: -81.950 flat angles C4'-P-C4' energy: -90.531 flat angles P-C4'-P energy: -58.280 tors. eta vs tors. theta energy: -98.091 Dist. restrs. and SS energy: 13.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1287.866913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.866913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.563897 (E_RNA) where: Base-Base interactions energy: -924.379 where: short stacking energy: -354.499 Base-Backbone interact. energy: 8.862 local terms energy: -375.047022 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -88.063 flat angles C4'-P-C4' energy: -87.583 flat angles P-C4'-P energy: -56.739 tors. eta vs tors. theta energy: -85.966 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1199.940523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.940523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.327957 (E_RNA) where: Base-Base interactions energy: -872.771 where: short stacking energy: -334.849 Base-Backbone interact. energy: 4.382 local terms energy: -342.939035 where: bonds (distance) C4'-P energy: -69.904 bonds (distance) P-C4' energy: -66.093 flat angles C4'-P-C4' energy: -83.221 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -78.352 Dist. restrs. and SS energy: 11.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1823.542519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.542519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.505317 (E_RNA) where: Base-Base interactions energy: -1257.609 where: short stacking energy: -535.846 Base-Backbone interact. energy: -4.157 local terms energy: -567.739323 where: bonds (distance) C4'-P energy: -107.723 bonds (distance) P-C4' energy: -105.178 flat angles C4'-P-C4' energy: -126.280 flat angles P-C4'-P energy: -74.044 tors. eta vs tors. theta energy: -154.514 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1763.279498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.279498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.234524 (E_RNA) where: Base-Base interactions energy: -1224.622 where: short stacking energy: -513.766 Base-Backbone interact. energy: -2.497 local terms energy: -537.115810 where: bonds (distance) C4'-P energy: -93.066 bonds (distance) P-C4' energy: -97.662 flat angles C4'-P-C4' energy: -115.631 flat angles P-C4'-P energy: -75.500 tors. eta vs tors. theta energy: -155.258 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1662.827591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.827591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.443396 (E_RNA) where: Base-Base interactions energy: -1147.778 where: short stacking energy: -492.220 Base-Backbone interact. energy: -2.362 local terms energy: -513.303639 where: bonds (distance) C4'-P energy: -91.498 bonds (distance) P-C4' energy: -108.744 flat angles C4'-P-C4' energy: -113.810 flat angles P-C4'-P energy: -66.968 tors. eta vs tors. theta energy: -132.284 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1659.539146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.539146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.694650 (E_RNA) where: Base-Base interactions energy: -1141.815 where: short stacking energy: -464.750 Base-Backbone interact. energy: -1.387 local terms energy: -519.493277 where: bonds (distance) C4'-P energy: -103.139 bonds (distance) P-C4' energy: -99.715 flat angles C4'-P-C4' energy: -105.523 flat angles P-C4'-P energy: -77.621 tors. eta vs tors. theta energy: -133.495 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1526.393618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.393618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.967399 (E_RNA) where: Base-Base interactions energy: -1067.672 where: short stacking energy: -452.044 Base-Backbone interact. energy: -2.272 local terms energy: -460.023851 where: bonds (distance) C4'-P energy: -79.369 bonds (distance) P-C4' energy: -92.466 flat angles C4'-P-C4' energy: -98.379 flat angles P-C4'-P energy: -66.308 tors. eta vs tors. theta energy: -123.502 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1515.263742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.263742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.138434 (E_RNA) where: Base-Base interactions energy: -1063.935 where: short stacking energy: -411.947 Base-Backbone interact. energy: -1.473 local terms energy: -453.730628 where: bonds (distance) C4'-P energy: -93.578 bonds (distance) P-C4' energy: -84.933 flat angles C4'-P-C4' energy: -103.102 flat angles P-C4'-P energy: -52.942 tors. eta vs tors. theta energy: -119.175 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1382.557373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.557373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.129009 (E_RNA) where: Base-Base interactions energy: -960.960 where: short stacking energy: -384.474 Base-Backbone interact. energy: -2.332 local terms energy: -428.836971 where: bonds (distance) C4'-P energy: -82.898 bonds (distance) P-C4' energy: -89.654 flat angles C4'-P-C4' energy: -93.344 flat angles P-C4'-P energy: -52.370 tors. eta vs tors. theta energy: -110.571 Dist. restrs. and SS energy: 9.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1360.717297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.717297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.297188 (E_RNA) where: Base-Base interactions energy: -962.192 where: short stacking energy: -380.160 Base-Backbone interact. energy: -0.319 local terms energy: -405.785618 where: bonds (distance) C4'-P energy: -75.331 bonds (distance) P-C4' energy: -89.220 flat angles C4'-P-C4' energy: -101.620 flat angles P-C4'-P energy: -50.601 tors. eta vs tors. theta energy: -89.013 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1342.803274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.803274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.565090 (E_RNA) where: Base-Base interactions energy: -934.562 where: short stacking energy: -349.927 Base-Backbone interact. energy: -4.281 local terms energy: -405.722443 where: bonds (distance) C4'-P energy: -79.922 bonds (distance) P-C4' energy: -92.721 flat angles C4'-P-C4' energy: -90.730 flat angles P-C4'-P energy: -61.258 tors. eta vs tors. theta energy: -81.091 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1174.783408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.783408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.154766 (E_RNA) where: Base-Base interactions energy: -801.764 where: short stacking energy: -303.566 Base-Backbone interact. energy: 3.124 local terms energy: -384.514952 where: bonds (distance) C4'-P energy: -74.067 bonds (distance) P-C4' energy: -96.663 flat angles C4'-P-C4' energy: -79.107 flat angles P-C4'-P energy: -59.379 tors. eta vs tors. theta energy: -75.299 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1804.234776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.234776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.889846 (E_RNA) where: Base-Base interactions energy: -1275.924 where: short stacking energy: -545.653 Base-Backbone interact. energy: -2.901 local terms energy: -532.064777 where: bonds (distance) C4'-P energy: -96.027 bonds (distance) P-C4' energy: -102.362 flat angles C4'-P-C4' energy: -109.403 flat angles P-C4'-P energy: -69.325 tors. eta vs tors. theta energy: -154.948 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1761.131454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.131454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.854125 (E_RNA) where: Base-Base interactions energy: -1210.296 where: short stacking energy: -514.309 Base-Backbone interact. energy: -2.227 local terms energy: -549.330550 where: bonds (distance) C4'-P energy: -99.565 bonds (distance) P-C4' energy: -108.255 flat angles C4'-P-C4' energy: -113.692 flat angles P-C4'-P energy: -70.579 tors. eta vs tors. theta energy: -157.241 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1698.556306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.556306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.845996 (E_RNA) where: Base-Base interactions energy: -1213.973 where: short stacking energy: -486.877 Base-Backbone interact. energy: -1.282 local terms energy: -487.590880 where: bonds (distance) C4'-P energy: -80.499 bonds (distance) P-C4' energy: -95.784 flat angles C4'-P-C4' energy: -110.000 flat angles P-C4'-P energy: -71.537 tors. eta vs tors. theta energy: -129.770 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1645.795261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.795261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.153825 (E_RNA) where: Base-Base interactions energy: -1118.614 where: short stacking energy: -475.510 Base-Backbone interact. energy: -3.898 local terms energy: -525.642291 where: bonds (distance) C4'-P energy: -90.314 bonds (distance) P-C4' energy: -97.590 flat angles C4'-P-C4' energy: -116.188 flat angles P-C4'-P energy: -77.923 tors. eta vs tors. theta energy: -143.628 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1543.965579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.965579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.406348 (E_RNA) where: Base-Base interactions energy: -1090.658 where: short stacking energy: -439.982 Base-Backbone interact. energy: 0.890 local terms energy: -460.638333 where: bonds (distance) C4'-P energy: -86.095 bonds (distance) P-C4' energy: -97.597 flat angles C4'-P-C4' energy: -102.554 flat angles P-C4'-P energy: -64.309 tors. eta vs tors. theta energy: -110.083 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1496.233263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.233263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.372620 (E_RNA) where: Base-Base interactions energy: -1021.680 where: short stacking energy: -422.821 Base-Backbone interact. energy: -3.660 local terms energy: -474.032265 where: bonds (distance) C4'-P energy: -85.956 bonds (distance) P-C4' energy: -100.517 flat angles C4'-P-C4' energy: -97.889 flat angles P-C4'-P energy: -68.471 tors. eta vs tors. theta energy: -121.198 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1391.386536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.386536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.922674 (E_RNA) where: Base-Base interactions energy: -996.377 where: short stacking energy: -405.442 Base-Backbone interact. energy: -1.484 local terms energy: -405.061731 where: bonds (distance) C4'-P energy: -74.371 bonds (distance) P-C4' energy: -69.579 flat angles C4'-P-C4' energy: -91.389 flat angles P-C4'-P energy: -63.819 tors. eta vs tors. theta energy: -105.903 Dist. restrs. and SS energy: 11.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1344.756210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.756210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.960758 (E_RNA) where: Base-Base interactions energy: -948.953 where: short stacking energy: -370.878 Base-Backbone interact. energy: 1.530 local terms energy: -409.538450 where: bonds (distance) C4'-P energy: -85.492 bonds (distance) P-C4' energy: -79.432 flat angles C4'-P-C4' energy: -92.918 flat angles P-C4'-P energy: -55.069 tors. eta vs tors. theta energy: -96.627 Dist. restrs. and SS energy: 12.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1290.357420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.357420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.676484 (E_RNA) where: Base-Base interactions energy: -888.043 where: short stacking energy: -360.203 Base-Backbone interact. energy: -3.997 local terms energy: -404.636741 where: bonds (distance) C4'-P energy: -88.428 bonds (distance) P-C4' energy: -77.265 flat angles C4'-P-C4' energy: -95.527 flat angles P-C4'-P energy: -52.625 tors. eta vs tors. theta energy: -90.791 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1181.869393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.869393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.712593 (E_RNA) where: Base-Base interactions energy: -852.163 where: short stacking energy: -348.765 Base-Backbone interact. energy: 4.014 local terms energy: -342.562661 where: bonds (distance) C4'-P energy: -77.177 bonds (distance) P-C4' energy: -75.647 flat angles C4'-P-C4' energy: -73.590 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -65.047 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1810.099455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.099455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.527671 (E_RNA) where: Base-Base interactions energy: -1283.805 where: short stacking energy: -545.209 Base-Backbone interact. energy: -2.594 local terms energy: -531.128862 where: bonds (distance) C4'-P energy: -86.125 bonds (distance) P-C4' energy: -106.472 flat angles C4'-P-C4' energy: -117.256 flat angles P-C4'-P energy: -67.351 tors. eta vs tors. theta energy: -153.925 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1783.118951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.118951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.245814 (E_RNA) where: Base-Base interactions energy: -1234.194 where: short stacking energy: -504.691 Base-Backbone interact. energy: -1.664 local terms energy: -548.387824 where: bonds (distance) C4'-P energy: -97.113 bonds (distance) P-C4' energy: -104.267 flat angles C4'-P-C4' energy: -113.855 flat angles P-C4'-P energy: -77.533 tors. eta vs tors. theta energy: -155.620 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1710.640574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.640574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.074874 (E_RNA) where: Base-Base interactions energy: -1194.980 where: short stacking energy: -485.318 Base-Backbone interact. energy: -1.391 local terms energy: -517.703603 where: bonds (distance) C4'-P energy: -103.654 bonds (distance) P-C4' energy: -91.810 flat angles C4'-P-C4' energy: -112.016 flat angles P-C4'-P energy: -73.616 tors. eta vs tors. theta energy: -136.608 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1653.988563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.988563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.170443 (E_RNA) where: Base-Base interactions energy: -1136.658 where: short stacking energy: -481.105 Base-Backbone interact. energy: 4.611 local terms energy: -524.123582 where: bonds (distance) C4'-P energy: -89.241 bonds (distance) P-C4' energy: -100.735 flat angles C4'-P-C4' energy: -118.736 flat angles P-C4'-P energy: -76.408 tors. eta vs tors. theta energy: -139.003 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1555.499416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.499416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.420757 (E_RNA) where: Base-Base interactions energy: -1086.089 where: short stacking energy: -443.608 Base-Backbone interact. energy: 0.619 local terms energy: -473.950618 where: bonds (distance) C4'-P energy: -95.880 bonds (distance) P-C4' energy: -72.966 flat angles C4'-P-C4' energy: -116.483 flat angles P-C4'-P energy: -70.281 tors. eta vs tors. theta energy: -118.340 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1504.440752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.440752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.272404 (E_RNA) where: Base-Base interactions energy: -1030.000 where: short stacking energy: -414.698 Base-Backbone interact. energy: -3.125 local terms energy: -474.146616 where: bonds (distance) C4'-P energy: -90.965 bonds (distance) P-C4' energy: -94.519 flat angles C4'-P-C4' energy: -104.177 flat angles P-C4'-P energy: -65.147 tors. eta vs tors. theta energy: -119.338 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1410.782960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.782960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.330508 (E_RNA) where: Base-Base interactions energy: -968.424 where: short stacking energy: -400.864 Base-Backbone interact. energy: -3.077 local terms energy: -450.829078 where: bonds (distance) C4'-P energy: -83.406 bonds (distance) P-C4' energy: -92.739 flat angles C4'-P-C4' energy: -101.416 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -119.413 Dist. restrs. and SS energy: 11.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1343.184741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.184741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.897868 (E_RNA) where: Base-Base interactions energy: -929.727 where: short stacking energy: -362.171 Base-Backbone interact. energy: -2.650 local terms energy: -417.521314 where: bonds (distance) C4'-P energy: -90.147 bonds (distance) P-C4' energy: -68.822 flat angles C4'-P-C4' energy: -94.914 flat angles P-C4'-P energy: -68.338 tors. eta vs tors. theta energy: -95.301 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1296.483751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.483751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.173594 (E_RNA) where: Base-Base interactions energy: -889.462 where: short stacking energy: -349.993 Base-Backbone interact. energy: -0.335 local terms energy: -415.377078 where: bonds (distance) C4'-P energy: -95.992 bonds (distance) P-C4' energy: -90.092 flat angles C4'-P-C4' energy: -88.977 flat angles P-C4'-P energy: -56.048 tors. eta vs tors. theta energy: -84.268 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1193.012694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.012694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.918678 (E_RNA) where: Base-Base interactions energy: -851.561 where: short stacking energy: -337.035 Base-Backbone interact. energy: -2.529 local terms energy: -342.828271 where: bonds (distance) C4'-P energy: -69.637 bonds (distance) P-C4' energy: -69.978 flat angles C4'-P-C4' energy: -79.255 flat angles P-C4'-P energy: -50.794 tors. eta vs tors. theta energy: -73.164 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1831.623081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.623081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.415705 (E_RNA) where: Base-Base interactions energy: -1264.402 where: short stacking energy: -539.648 Base-Backbone interact. energy: -0.884 local terms energy: -568.129798 where: bonds (distance) C4'-P energy: -103.129 bonds (distance) P-C4' energy: -115.241 flat angles C4'-P-C4' energy: -115.633 flat angles P-C4'-P energy: -79.980 tors. eta vs tors. theta energy: -154.147 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1773.249345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.249345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.387359 (E_RNA) where: Base-Base interactions energy: -1231.138 where: short stacking energy: -508.198 Base-Backbone interact. energy: -2.711 local terms energy: -546.538366 where: bonds (distance) C4'-P energy: -99.557 bonds (distance) P-C4' energy: -104.017 flat angles C4'-P-C4' energy: -116.494 flat angles P-C4'-P energy: -85.461 tors. eta vs tors. theta energy: -141.009 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1705.705594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.705594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.605876 (E_RNA) where: Base-Base interactions energy: -1177.389 where: short stacking energy: -464.136 Base-Backbone interact. energy: 1.526 local terms energy: -532.742263 where: bonds (distance) C4'-P energy: -98.756 bonds (distance) P-C4' energy: -115.678 flat angles C4'-P-C4' energy: -112.048 flat angles P-C4'-P energy: -66.936 tors. eta vs tors. theta energy: -139.324 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1649.005534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.005534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.344745 (E_RNA) where: Base-Base interactions energy: -1141.396 where: short stacking energy: -466.740 Base-Backbone interact. energy: -0.759 local terms energy: -509.189798 where: bonds (distance) C4'-P energy: -101.127 bonds (distance) P-C4' energy: -90.714 flat angles C4'-P-C4' energy: -112.407 flat angles P-C4'-P energy: -68.339 tors. eta vs tors. theta energy: -136.603 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1604.676751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.676751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.598817 (E_RNA) where: Base-Base interactions energy: -1111.753 where: short stacking energy: -473.928 Base-Backbone interact. energy: 1.731 local terms energy: -501.576188 where: bonds (distance) C4'-P energy: -108.104 bonds (distance) P-C4' energy: -86.706 flat angles C4'-P-C4' energy: -105.432 flat angles P-C4'-P energy: -67.723 tors. eta vs tors. theta energy: -133.611 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1546.015533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.015533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.906804 (E_RNA) where: Base-Base interactions energy: -1070.918 where: short stacking energy: -472.246 Base-Backbone interact. energy: 0.174 local terms energy: -478.162291 where: bonds (distance) C4'-P energy: -84.737 bonds (distance) P-C4' energy: -81.796 flat angles C4'-P-C4' energy: -109.746 flat angles P-C4'-P energy: -65.145 tors. eta vs tors. theta energy: -136.739 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1421.657401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.657401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.482057 (E_RNA) where: Base-Base interactions energy: -992.848 where: short stacking energy: -414.250 Base-Backbone interact. energy: 0.115 local terms energy: -439.748842 where: bonds (distance) C4'-P energy: -82.504 bonds (distance) P-C4' energy: -78.594 flat angles C4'-P-C4' energy: -110.466 flat angles P-C4'-P energy: -62.442 tors. eta vs tors. theta energy: -105.742 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1352.343121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.343121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.129971 (E_RNA) where: Base-Base interactions energy: -957.810 where: short stacking energy: -389.984 Base-Backbone interact. energy: 5.792 local terms energy: -409.111616 where: bonds (distance) C4'-P energy: -76.789 bonds (distance) P-C4' energy: -91.224 flat angles C4'-P-C4' energy: -88.939 flat angles P-C4'-P energy: -56.353 tors. eta vs tors. theta energy: -95.806 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1303.269633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.269633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.621807 (E_RNA) where: Base-Base interactions energy: -900.122 where: short stacking energy: -373.504 Base-Backbone interact. energy: -1.233 local terms energy: -412.266387 where: bonds (distance) C4'-P energy: -88.270 bonds (distance) P-C4' energy: -89.700 flat angles C4'-P-C4' energy: -99.283 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -88.033 Dist. restrs. and SS energy: 10.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1243.617942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.617942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.806269 (E_RNA) where: Base-Base interactions energy: -884.956 where: short stacking energy: -361.254 Base-Backbone interact. energy: 2.947 local terms energy: -367.797122 where: bonds (distance) C4'-P energy: -80.762 bonds (distance) P-C4' energy: -85.861 flat angles C4'-P-C4' energy: -78.107 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -80.297 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1831.587386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.587386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.391864 (E_RNA) where: Base-Base interactions energy: -1283.702 where: short stacking energy: -545.676 Base-Backbone interact. energy: -1.340 local terms energy: -548.349825 where: bonds (distance) C4'-P energy: -101.473 bonds (distance) P-C4' energy: -101.971 flat angles C4'-P-C4' energy: -110.848 flat angles P-C4'-P energy: -77.510 tors. eta vs tors. theta energy: -156.547 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1762.812304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.812304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.116438 (E_RNA) where: Base-Base interactions energy: -1251.498 where: short stacking energy: -526.449 Base-Backbone interact. energy: -2.145 local terms energy: -514.473711 where: bonds (distance) C4'-P energy: -97.772 bonds (distance) P-C4' energy: -95.649 flat angles C4'-P-C4' energy: -107.427 flat angles P-C4'-P energy: -71.857 tors. eta vs tors. theta energy: -141.770 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1700.177086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.177086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.339628 (E_RNA) where: Base-Base interactions energy: -1185.012 where: short stacking energy: -488.434 Base-Backbone interact. energy: -0.161 local terms energy: -517.167444 where: bonds (distance) C4'-P energy: -106.086 bonds (distance) P-C4' energy: -89.319 flat angles C4'-P-C4' energy: -114.443 flat angles P-C4'-P energy: -70.957 tors. eta vs tors. theta energy: -136.362 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1649.919055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.919055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.852817 (E_RNA) where: Base-Base interactions energy: -1156.685 where: short stacking energy: -461.939 Base-Backbone interact. energy: -2.020 local terms energy: -498.148166 where: bonds (distance) C4'-P energy: -85.469 bonds (distance) P-C4' energy: -88.576 flat angles C4'-P-C4' energy: -120.478 flat angles P-C4'-P energy: -69.432 tors. eta vs tors. theta energy: -134.193 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1618.326216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.326216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.565137 (E_RNA) where: Base-Base interactions energy: -1112.296 where: short stacking energy: -458.262 Base-Backbone interact. energy: 0.701 local terms energy: -507.970226 where: bonds (distance) C4'-P energy: -90.441 bonds (distance) P-C4' energy: -92.444 flat angles C4'-P-C4' energy: -112.148 flat angles P-C4'-P energy: -76.730 tors. eta vs tors. theta energy: -136.207 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1493.596886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.596886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.358397 (E_RNA) where: Base-Base interactions energy: -1057.368 where: short stacking energy: -443.810 Base-Backbone interact. energy: -2.597 local terms energy: -435.393600 where: bonds (distance) C4'-P energy: -76.978 bonds (distance) P-C4' energy: -74.999 flat angles C4'-P-C4' energy: -97.962 flat angles P-C4'-P energy: -60.315 tors. eta vs tors. theta energy: -125.139 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1443.448660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.448660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.814653 (E_RNA) where: Base-Base interactions energy: -971.994 where: short stacking energy: -419.166 Base-Backbone interact. energy: -4.011 local terms energy: -479.809298 where: bonds (distance) C4'-P energy: -96.709 bonds (distance) P-C4' energy: -102.050 flat angles C4'-P-C4' energy: -102.426 flat angles P-C4'-P energy: -66.119 tors. eta vs tors. theta energy: -112.505 Dist. restrs. and SS energy: 12.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1342.510984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.510984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.797906 (E_RNA) where: Base-Base interactions energy: -950.399 where: short stacking energy: -380.704 Base-Backbone interact. energy: -2.703 local terms energy: -393.695861 where: bonds (distance) C4'-P energy: -76.685 bonds (distance) P-C4' energy: -82.799 flat angles C4'-P-C4' energy: -69.509 flat angles P-C4'-P energy: -68.188 tors. eta vs tors. theta energy: -96.515 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1259.989844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.989844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.458997 (E_RNA) where: Base-Base interactions energy: -864.908 where: short stacking energy: -355.405 Base-Backbone interact. energy: 1.198 local terms energy: -401.749096 where: bonds (distance) C4'-P energy: -81.948 bonds (distance) P-C4' energy: -71.254 flat angles C4'-P-C4' energy: -102.628 flat angles P-C4'-P energy: -56.076 tors. eta vs tors. theta energy: -89.844 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1169.107311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.107311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.830945 (E_RNA) where: Base-Base interactions energy: -822.171 where: short stacking energy: -317.712 Base-Backbone interact. energy: 0.023 local terms energy: -363.682658 where: bonds (distance) C4'-P energy: -77.640 bonds (distance) P-C4' energy: -70.131 flat angles C4'-P-C4' energy: -94.593 flat angles P-C4'-P energy: -57.503 tors. eta vs tors. theta energy: -63.815 Dist. restrs. and SS energy: 16.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1840.033245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.033245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.199444 (E_RNA) where: Base-Base interactions energy: -1255.573 where: short stacking energy: -516.296 Base-Backbone interact. energy: -0.913 local terms energy: -584.713296 where: bonds (distance) C4'-P energy: -119.691 bonds (distance) P-C4' energy: -115.686 flat angles C4'-P-C4' energy: -114.573 flat angles P-C4'-P energy: -90.519 tors. eta vs tors. theta energy: -144.243 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1758.629319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.629319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.806948 (E_RNA) where: Base-Base interactions energy: -1261.078 where: short stacking energy: -500.495 Base-Backbone interact. energy: -1.676 local terms energy: -504.053628 where: bonds (distance) C4'-P energy: -95.028 bonds (distance) P-C4' energy: -86.577 flat angles C4'-P-C4' energy: -111.773 flat angles P-C4'-P energy: -63.235 tors. eta vs tors. theta energy: -147.441 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1767.564883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.564883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.653323 (E_RNA) where: Base-Base interactions energy: -1232.701 where: short stacking energy: -513.054 Base-Backbone interact. energy: -1.840 local terms energy: -535.112779 where: bonds (distance) C4'-P energy: -95.729 bonds (distance) P-C4' energy: -99.588 flat angles C4'-P-C4' energy: -111.285 flat angles P-C4'-P energy: -83.173 tors. eta vs tors. theta energy: -145.339 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1623.984869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.984869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.237342 (E_RNA) where: Base-Base interactions energy: -1137.975 where: short stacking energy: -465.231 Base-Backbone interact. energy: 0.976 local terms energy: -492.238013 where: bonds (distance) C4'-P energy: -82.798 bonds (distance) P-C4' energy: -98.019 flat angles C4'-P-C4' energy: -104.453 flat angles P-C4'-P energy: -66.942 tors. eta vs tors. theta energy: -140.027 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1618.380446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.380446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.258777 (E_RNA) where: Base-Base interactions energy: -1126.798 where: short stacking energy: -486.090 Base-Backbone interact. energy: -3.034 local terms energy: -491.426258 where: bonds (distance) C4'-P energy: -83.832 bonds (distance) P-C4' energy: -90.700 flat angles C4'-P-C4' energy: -102.942 flat angles P-C4'-P energy: -74.476 tors. eta vs tors. theta energy: -139.477 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1483.580826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.580826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.953856 (E_RNA) where: Base-Base interactions energy: -1049.584 where: short stacking energy: -431.656 Base-Backbone interact. energy: -3.302 local terms energy: -436.067926 where: bonds (distance) C4'-P energy: -83.739 bonds (distance) P-C4' energy: -86.355 flat angles C4'-P-C4' energy: -103.876 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -118.382 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1464.443245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.443245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.892737 (E_RNA) where: Base-Base interactions energy: -1033.699 where: short stacking energy: -414.497 Base-Backbone interact. energy: -2.513 local terms energy: -429.680692 where: bonds (distance) C4'-P energy: -82.413 bonds (distance) P-C4' energy: -76.671 flat angles C4'-P-C4' energy: -104.971 flat angles P-C4'-P energy: -66.633 tors. eta vs tors. theta energy: -98.991 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1395.018196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.018196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.832193 (E_RNA) where: Base-Base interactions energy: -960.288 where: short stacking energy: -397.455 Base-Backbone interact. energy: 10.010 local terms energy: -457.554434 where: bonds (distance) C4'-P energy: -90.357 bonds (distance) P-C4' energy: -93.313 flat angles C4'-P-C4' energy: -103.103 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -116.019 Dist. restrs. and SS energy: 12.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1238.366061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.366061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.338826 (E_RNA) where: Base-Base interactions energy: -852.423 where: short stacking energy: -350.170 Base-Backbone interact. energy: 6.287 local terms energy: -397.203071 where: bonds (distance) C4'-P energy: -80.867 bonds (distance) P-C4' energy: -86.915 flat angles C4'-P-C4' energy: -85.511 flat angles P-C4'-P energy: -57.842 tors. eta vs tors. theta energy: -86.068 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1222.084389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.084389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.500383 (E_RNA) where: Base-Base interactions energy: -843.147 where: short stacking energy: -346.901 Base-Backbone interact. energy: -2.677 local terms energy: -387.676299 where: bonds (distance) C4'-P energy: -71.887 bonds (distance) P-C4' energy: -69.078 flat angles C4'-P-C4' energy: -101.921 flat angles P-C4'-P energy: -55.962 tors. eta vs tors. theta energy: -88.828 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1820.913446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.913446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.487929 (E_RNA) where: Base-Base interactions energy: -1247.715 where: short stacking energy: -515.531 Base-Backbone interact. energy: -0.607 local terms energy: -573.165707 where: bonds (distance) C4'-P energy: -98.670 bonds (distance) P-C4' energy: -112.014 flat angles C4'-P-C4' energy: -112.376 flat angles P-C4'-P energy: -92.162 tors. eta vs tors. theta energy: -157.943 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1755.239349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.239349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.090893 (E_RNA) where: Base-Base interactions energy: -1232.520 where: short stacking energy: -499.590 Base-Backbone interact. energy: -3.517 local terms energy: -526.054161 where: bonds (distance) C4'-P energy: -101.325 bonds (distance) P-C4' energy: -108.481 flat angles C4'-P-C4' energy: -105.059 flat angles P-C4'-P energy: -71.790 tors. eta vs tors. theta energy: -139.399 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1736.328224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.328224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.425455 (E_RNA) where: Base-Base interactions energy: -1222.926 where: short stacking energy: -496.756 Base-Backbone interact. energy: 2.643 local terms energy: -518.142403 where: bonds (distance) C4'-P energy: -104.654 bonds (distance) P-C4' energy: -88.122 flat angles C4'-P-C4' energy: -112.592 flat angles P-C4'-P energy: -75.519 tors. eta vs tors. theta energy: -137.256 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1655.598547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.598547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.881681 (E_RNA) where: Base-Base interactions energy: -1151.401 where: short stacking energy: -482.380 Base-Backbone interact. energy: 0.822 local terms energy: -506.302323 where: bonds (distance) C4'-P energy: -91.680 bonds (distance) P-C4' energy: -99.585 flat angles C4'-P-C4' energy: -107.978 flat angles P-C4'-P energy: -72.869 tors. eta vs tors. theta energy: -134.191 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1587.135002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.135002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.165615 (E_RNA) where: Base-Base interactions energy: -1109.961 where: short stacking energy: -446.412 Base-Backbone interact. energy: -4.090 local terms energy: -475.114587 where: bonds (distance) C4'-P energy: -91.756 bonds (distance) P-C4' energy: -90.565 flat angles C4'-P-C4' energy: -104.370 flat angles P-C4'-P energy: -60.842 tors. eta vs tors. theta energy: -127.581 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1464.774171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.774171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.550320 (E_RNA) where: Base-Base interactions energy: -975.722 where: short stacking energy: -386.126 Base-Backbone interact. energy: -1.564 local terms energy: -491.264861 where: bonds (distance) C4'-P energy: -103.386 bonds (distance) P-C4' energy: -111.653 flat angles C4'-P-C4' energy: -92.016 flat angles P-C4'-P energy: -69.702 tors. eta vs tors. theta energy: -114.508 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1392.923311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.923311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.743201 (E_RNA) where: Base-Base interactions energy: -972.647 where: short stacking energy: -390.075 Base-Backbone interact. energy: 3.076 local terms energy: -425.172440 where: bonds (distance) C4'-P energy: -84.715 bonds (distance) P-C4' energy: -95.571 flat angles C4'-P-C4' energy: -96.277 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -95.715 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1326.035690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.035690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.430277 (E_RNA) where: Base-Base interactions energy: -908.183 where: short stacking energy: -360.289 Base-Backbone interact. energy: 1.632 local terms energy: -430.879473 where: bonds (distance) C4'-P energy: -86.268 bonds (distance) P-C4' energy: -92.906 flat angles C4'-P-C4' energy: -95.030 flat angles P-C4'-P energy: -55.552 tors. eta vs tors. theta energy: -101.124 Dist. restrs. and SS energy: 11.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1268.366159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.366159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.962270 (E_RNA) where: Base-Base interactions energy: -908.634 where: short stacking energy: -362.462 Base-Backbone interact. energy: -0.195 local terms energy: -365.133879 where: bonds (distance) C4'-P energy: -65.931 bonds (distance) P-C4' energy: -78.022 flat angles C4'-P-C4' energy: -81.782 flat angles P-C4'-P energy: -52.502 tors. eta vs tors. theta energy: -86.896 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1216.242385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.242385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.943675 (E_RNA) where: Base-Base interactions energy: -829.840 where: short stacking energy: -351.069 Base-Backbone interact. energy: -1.322 local terms energy: -403.781288 where: bonds (distance) C4'-P energy: -80.132 bonds (distance) P-C4' energy: -73.352 flat angles C4'-P-C4' energy: -97.021 flat angles P-C4'-P energy: -63.845 tors. eta vs tors. theta energy: -89.431 Dist. restrs. and SS energy: 18.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1858.975507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.975507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.766077 (E_RNA) where: Base-Base interactions energy: -1289.198 where: short stacking energy: -542.856 Base-Backbone interact. energy: -1.460 local terms energy: -569.107812 where: bonds (distance) C4'-P energy: -108.251 bonds (distance) P-C4' energy: -104.096 flat angles C4'-P-C4' energy: -115.129 flat angles P-C4'-P energy: -83.321 tors. eta vs tors. theta energy: -158.311 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1762.368223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.368223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.391849 (E_RNA) where: Base-Base interactions energy: -1228.469 where: short stacking energy: -515.339 Base-Backbone interact. energy: -2.694 local terms energy: -539.228364 where: bonds (distance) C4'-P energy: -89.208 bonds (distance) P-C4' energy: -115.725 flat angles C4'-P-C4' energy: -114.729 flat angles P-C4'-P energy: -83.563 tors. eta vs tors. theta energy: -136.003 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1734.867317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.867317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.801214 (E_RNA) where: Base-Base interactions energy: -1211.716 where: short stacking energy: -489.775 Base-Backbone interact. energy: 3.325 local terms energy: -528.410686 where: bonds (distance) C4'-P energy: -95.691 bonds (distance) P-C4' energy: -100.607 flat angles C4'-P-C4' energy: -117.056 flat angles P-C4'-P energy: -67.744 tors. eta vs tors. theta energy: -147.313 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1667.361868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.361868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.500116 (E_RNA) where: Base-Base interactions energy: -1162.570 where: short stacking energy: -482.887 Base-Backbone interact. energy: 0.411 local terms energy: -506.341332 where: bonds (distance) C4'-P energy: -94.076 bonds (distance) P-C4' energy: -89.759 flat angles C4'-P-C4' energy: -106.784 flat angles P-C4'-P energy: -68.061 tors. eta vs tors. theta energy: -147.661 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1592.032486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.032486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.809130 (E_RNA) where: Base-Base interactions energy: -1111.294 where: short stacking energy: -439.709 Base-Backbone interact. energy: -2.182 local terms energy: -480.333721 where: bonds (distance) C4'-P energy: -87.947 bonds (distance) P-C4' energy: -84.772 flat angles C4'-P-C4' energy: -109.666 flat angles P-C4'-P energy: -74.772 tors. eta vs tors. theta energy: -123.177 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1515.741650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.741650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.868169 (E_RNA) where: Base-Base interactions energy: -1033.288 where: short stacking energy: -432.256 Base-Backbone interact. energy: -3.161 local terms energy: -482.419219 where: bonds (distance) C4'-P energy: -89.933 bonds (distance) P-C4' energy: -98.274 flat angles C4'-P-C4' energy: -108.757 flat angles P-C4'-P energy: -67.803 tors. eta vs tors. theta energy: -117.652 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1409.795146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.795146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.793613 (E_RNA) where: Base-Base interactions energy: -978.516 where: short stacking energy: -386.990 Base-Backbone interact. energy: -1.782 local terms energy: -437.496127 where: bonds (distance) C4'-P energy: -87.741 bonds (distance) P-C4' energy: -97.182 flat angles C4'-P-C4' energy: -95.582 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -105.621 Dist. restrs. and SS energy: 7.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1347.456426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.456426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.398721 (E_RNA) where: Base-Base interactions energy: -934.499 where: short stacking energy: -398.231 Base-Backbone interact. energy: -2.948 local terms energy: -418.951588 where: bonds (distance) C4'-P energy: -87.890 bonds (distance) P-C4' energy: -79.135 flat angles C4'-P-C4' energy: -83.853 flat angles P-C4'-P energy: -55.541 tors. eta vs tors. theta energy: -112.532 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1255.590750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.590750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.045828 (E_RNA) where: Base-Base interactions energy: -864.083 where: short stacking energy: -337.635 Base-Backbone interact. energy: 3.102 local terms energy: -401.064898 where: bonds (distance) C4'-P energy: -81.303 bonds (distance) P-C4' energy: -88.043 flat angles C4'-P-C4' energy: -87.822 flat angles P-C4'-P energy: -56.838 tors. eta vs tors. theta energy: -87.059 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1203.577430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.577430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.387448 (E_RNA) where: Base-Base interactions energy: -827.862 where: short stacking energy: -332.835 Base-Backbone interact. energy: -1.751 local terms energy: -389.773834 where: bonds (distance) C4'-P energy: -88.220 bonds (distance) P-C4' energy: -82.843 flat angles C4'-P-C4' energy: -89.962 flat angles P-C4'-P energy: -52.722 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: 15.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1848.303790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.303790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.756164 (E_RNA) where: Base-Base interactions energy: -1261.818 where: short stacking energy: -548.720 Base-Backbone interact. energy: 0.570 local terms energy: -588.508007 where: bonds (distance) C4'-P energy: -103.520 bonds (distance) P-C4' energy: -111.429 flat angles C4'-P-C4' energy: -130.285 flat angles P-C4'-P energy: -87.533 tors. eta vs tors. theta energy: -155.741 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1764.761708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.761708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.109637 (E_RNA) where: Base-Base interactions energy: -1227.256 where: short stacking energy: -521.981 Base-Backbone interact. energy: -2.060 local terms energy: -537.793379 where: bonds (distance) C4'-P energy: -105.672 bonds (distance) P-C4' energy: -107.257 flat angles C4'-P-C4' energy: -111.273 flat angles P-C4'-P energy: -68.431 tors. eta vs tors. theta energy: -145.160 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1693.622663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.622663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.630164 (E_RNA) where: Base-Base interactions energy: -1174.020 where: short stacking energy: -463.987 Base-Backbone interact. energy: -2.242 local terms energy: -525.367546 where: bonds (distance) C4'-P energy: -110.934 bonds (distance) P-C4' energy: -103.502 flat angles C4'-P-C4' energy: -112.065 flat angles P-C4'-P energy: -63.051 tors. eta vs tors. theta energy: -135.815 Dist. restrs. and SS energy: 8.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1640.502211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.502211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.676670 (E_RNA) where: Base-Base interactions energy: -1136.282 where: short stacking energy: -438.938 Base-Backbone interact. energy: 1.794 local terms energy: -509.188383 where: bonds (distance) C4'-P energy: -91.520 bonds (distance) P-C4' energy: -106.757 flat angles C4'-P-C4' energy: -107.857 flat angles P-C4'-P energy: -77.361 tors. eta vs tors. theta energy: -125.694 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1595.236699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.236699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.348628 (E_RNA) where: Base-Base interactions energy: -1077.269 where: short stacking energy: -463.700 Base-Backbone interact. energy: -1.825 local terms energy: -518.255298 where: bonds (distance) C4'-P energy: -89.161 bonds (distance) P-C4' energy: -101.612 flat angles C4'-P-C4' energy: -119.686 flat angles P-C4'-P energy: -69.700 tors. eta vs tors. theta energy: -138.096 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1496.771179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.771179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.258897 (E_RNA) where: Base-Base interactions energy: -1047.211 where: short stacking energy: -440.865 Base-Backbone interact. energy: -0.673 local terms energy: -452.373954 where: bonds (distance) C4'-P energy: -73.399 bonds (distance) P-C4' energy: -89.164 flat angles C4'-P-C4' energy: -101.425 flat angles P-C4'-P energy: -70.378 tors. eta vs tors. theta energy: -118.009 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1411.113037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.113037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.711149 (E_RNA) where: Base-Base interactions energy: -972.464 where: short stacking energy: -384.575 Base-Backbone interact. energy: -2.581 local terms energy: -439.666032 where: bonds (distance) C4'-P energy: -83.997 bonds (distance) P-C4' energy: -88.163 flat angles C4'-P-C4' energy: -89.554 flat angles P-C4'-P energy: -65.120 tors. eta vs tors. theta energy: -112.832 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1367.549517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.549517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.710341 (E_RNA) where: Base-Base interactions energy: -933.955 where: short stacking energy: -387.427 Base-Backbone interact. energy: -2.370 local terms energy: -449.385644 where: bonds (distance) C4'-P energy: -85.682 bonds (distance) P-C4' energy: -89.115 flat angles C4'-P-C4' energy: -102.684 flat angles P-C4'-P energy: -63.536 tors. eta vs tors. theta energy: -108.369 Dist. restrs. and SS energy: 18.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1263.798759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.798759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.812324 (E_RNA) where: Base-Base interactions energy: -877.904 where: short stacking energy: -357.011 Base-Backbone interact. energy: 2.585 local terms energy: -398.493021 where: bonds (distance) C4'-P energy: -88.379 bonds (distance) P-C4' energy: -77.245 flat angles C4'-P-C4' energy: -89.281 flat angles P-C4'-P energy: -55.226 tors. eta vs tors. theta energy: -88.363 Dist. restrs. and SS energy: 10.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1173.083867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.083867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.689288 (E_RNA) where: Base-Base interactions energy: -836.568 where: short stacking energy: -307.223 Base-Backbone interact. energy: 3.990 local terms energy: -355.111057 where: bonds (distance) C4'-P energy: -83.227 bonds (distance) P-C4' energy: -88.586 flat angles C4'-P-C4' energy: -73.263 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -66.003 Dist. restrs. and SS energy: 14.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1795.078973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.078973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.172916 (E_RNA) where: Base-Base interactions energy: -1271.366 where: short stacking energy: -525.648 Base-Backbone interact. energy: -0.683 local terms energy: -525.123992 where: bonds (distance) C4'-P energy: -90.340 bonds (distance) P-C4' energy: -103.488 flat angles C4'-P-C4' energy: -110.782 flat angles P-C4'-P energy: -81.903 tors. eta vs tors. theta energy: -138.610 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1810.381398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.381398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.855020 (E_RNA) where: Base-Base interactions energy: -1257.697 where: short stacking energy: -532.468 Base-Backbone interact. energy: -3.443 local terms energy: -550.714712 where: bonds (distance) C4'-P energy: -97.133 bonds (distance) P-C4' energy: -106.043 flat angles C4'-P-C4' energy: -120.252 flat angles P-C4'-P energy: -72.823 tors. eta vs tors. theta energy: -154.464 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1716.927958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.927958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.404789 (E_RNA) where: Base-Base interactions energy: -1197.093 where: short stacking energy: -505.246 Base-Backbone interact. energy: -0.846 local terms energy: -526.465928 where: bonds (distance) C4'-P energy: -87.570 bonds (distance) P-C4' energy: -102.830 flat angles C4'-P-C4' energy: -116.771 flat angles P-C4'-P energy: -75.374 tors. eta vs tors. theta energy: -143.921 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1633.142261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.142261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.099911 (E_RNA) where: Base-Base interactions energy: -1128.738 where: short stacking energy: -452.254 Base-Backbone interact. energy: -1.080 local terms energy: -505.281222 where: bonds (distance) C4'-P energy: -87.108 bonds (distance) P-C4' energy: -109.054 flat angles C4'-P-C4' energy: -102.301 flat angles P-C4'-P energy: -72.403 tors. eta vs tors. theta energy: -134.415 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1599.654062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.654062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.596804 (E_RNA) where: Base-Base interactions energy: -1101.885 where: short stacking energy: -460.149 Base-Backbone interact. energy: -4.084 local terms energy: -495.627165 where: bonds (distance) C4'-P energy: -86.029 bonds (distance) P-C4' energy: -87.912 flat angles C4'-P-C4' energy: -104.626 flat angles P-C4'-P energy: -79.089 tors. eta vs tors. theta energy: -137.971 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1527.195184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.195184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.019644 (E_RNA) where: Base-Base interactions energy: -1065.828 where: short stacking energy: -436.776 Base-Backbone interact. energy: 6.403 local terms energy: -470.594770 where: bonds (distance) C4'-P energy: -81.174 bonds (distance) P-C4' energy: -97.903 flat angles C4'-P-C4' energy: -102.895 flat angles P-C4'-P energy: -68.754 tors. eta vs tors. theta energy: -119.868 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1422.002208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.002208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.491394 (E_RNA) where: Base-Base interactions energy: -990.740 where: short stacking energy: -390.702 Base-Backbone interact. energy: -2.120 local terms energy: -433.630998 where: bonds (distance) C4'-P energy: -81.921 bonds (distance) P-C4' energy: -86.440 flat angles C4'-P-C4' energy: -91.163 flat angles P-C4'-P energy: -60.832 tors. eta vs tors. theta energy: -113.275 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1341.917536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.917536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.682655 (E_RNA) where: Base-Base interactions energy: -927.214 where: short stacking energy: -376.761 Base-Backbone interact. energy: 0.612 local terms energy: -426.080510 where: bonds (distance) C4'-P energy: -82.662 bonds (distance) P-C4' energy: -108.056 flat angles C4'-P-C4' energy: -94.314 flat angles P-C4'-P energy: -49.417 tors. eta vs tors. theta energy: -91.631 Dist. restrs. and SS energy: 10.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1250.634942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.634942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.681622 (E_RNA) where: Base-Base interactions energy: -848.143 where: short stacking energy: -347.261 Base-Backbone interact. energy: 1.870 local terms energy: -416.408564 where: bonds (distance) C4'-P energy: -80.377 bonds (distance) P-C4' energy: -103.933 flat angles C4'-P-C4' energy: -88.723 flat angles P-C4'-P energy: -62.588 tors. eta vs tors. theta energy: -80.787 Dist. restrs. and SS energy: 12.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1240.980944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.980944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.686559 (E_RNA) where: Base-Base interactions energy: -855.750 where: short stacking energy: -346.087 Base-Backbone interact. energy: 0.280 local terms energy: -390.216291 where: bonds (distance) C4'-P energy: -78.149 bonds (distance) P-C4' energy: -93.247 flat angles C4'-P-C4' energy: -80.462 flat angles P-C4'-P energy: -58.861 tors. eta vs tors. theta energy: -79.497 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1803.789976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.789976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.309277 (E_RNA) where: Base-Base interactions energy: -1258.409 where: short stacking energy: -525.985 Base-Backbone interact. energy: -1.782 local terms energy: -545.118122 where: bonds (distance) C4'-P energy: -96.490 bonds (distance) P-C4' energy: -102.249 flat angles C4'-P-C4' energy: -113.490 flat angles P-C4'-P energy: -85.483 tors. eta vs tors. theta energy: -147.406 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1799.257908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.257908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.914330 (E_RNA) where: Base-Base interactions energy: -1255.868 where: short stacking energy: -534.763 Base-Backbone interact. energy: -1.354 local terms energy: -543.693139 where: bonds (distance) C4'-P energy: -104.750 bonds (distance) P-C4' energy: -97.605 flat angles C4'-P-C4' energy: -113.493 flat angles P-C4'-P energy: -74.519 tors. eta vs tors. theta energy: -153.326 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1688.587813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.587813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.702359 (E_RNA) where: Base-Base interactions energy: -1188.356 where: short stacking energy: -471.184 Base-Backbone interact. energy: -1.751 local terms energy: -508.595245 where: bonds (distance) C4'-P energy: -90.147 bonds (distance) P-C4' energy: -98.965 flat angles C4'-P-C4' energy: -115.147 flat angles P-C4'-P energy: -65.629 tors. eta vs tors. theta energy: -138.707 Dist. restrs. and SS energy: 10.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1637.597182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.597182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.497966 (E_RNA) where: Base-Base interactions energy: -1131.743 where: short stacking energy: -473.871 Base-Backbone interact. energy: -4.576 local terms energy: -505.178986 where: bonds (distance) C4'-P energy: -94.152 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -116.728 flat angles P-C4'-P energy: -74.506 tors. eta vs tors. theta energy: -128.538 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1566.425645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.425645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.650843 (E_RNA) where: Base-Base interactions energy: -1083.175 where: short stacking energy: -459.763 Base-Backbone interact. energy: -4.100 local terms energy: -482.375241 where: bonds (distance) C4'-P energy: -88.037 bonds (distance) P-C4' energy: -97.616 flat angles C4'-P-C4' energy: -88.527 flat angles P-C4'-P energy: -77.985 tors. eta vs tors. theta energy: -130.210 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1529.269181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.269181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.591013 (E_RNA) where: Base-Base interactions energy: -1089.327 where: short stacking energy: -420.803 Base-Backbone interact. energy: 4.505 local terms energy: -446.769310 where: bonds (distance) C4'-P energy: -86.118 bonds (distance) P-C4' energy: -89.154 flat angles C4'-P-C4' energy: -102.587 flat angles P-C4'-P energy: -57.732 tors. eta vs tors. theta energy: -111.179 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1452.324823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.324823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.993866 (E_RNA) where: Base-Base interactions energy: -1006.477 where: short stacking energy: -400.879 Base-Backbone interact. energy: -0.795 local terms energy: -451.721669 where: bonds (distance) C4'-P energy: -92.113 bonds (distance) P-C4' energy: -81.581 flat angles C4'-P-C4' energy: -97.517 flat angles P-C4'-P energy: -66.207 tors. eta vs tors. theta energy: -114.303 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1346.982212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.982212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.777040 (E_RNA) where: Base-Base interactions energy: -961.822 where: short stacking energy: -395.677 Base-Backbone interact. energy: 0.081 local terms energy: -398.035383 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -82.321 flat angles C4'-P-C4' energy: -101.829 flat angles P-C4'-P energy: -56.095 tors. eta vs tors. theta energy: -97.366 Dist. restrs. and SS energy: 12.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1252.026636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.026636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.060092 (E_RNA) where: Base-Base interactions energy: -875.288 where: short stacking energy: -334.768 Base-Backbone interact. energy: 1.235 local terms energy: -388.007250 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -91.395 flat angles C4'-P-C4' energy: -83.214 flat angles P-C4'-P energy: -69.251 tors. eta vs tors. theta energy: -81.101 Dist. restrs. and SS energy: 10.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1219.364462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.364462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.007926 (E_RNA) where: Base-Base interactions energy: -872.100 where: short stacking energy: -318.447 Base-Backbone interact. energy: 4.788 local terms energy: -360.696794 where: bonds (distance) C4'-P energy: -75.287 bonds (distance) P-C4' energy: -76.222 flat angles C4'-P-C4' energy: -74.279 flat angles P-C4'-P energy: -60.703 tors. eta vs tors. theta energy: -74.205 Dist. restrs. and SS energy: 8.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1807.719986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.719986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.345331 (E_RNA) where: Base-Base interactions energy: -1263.428 where: short stacking energy: -521.126 Base-Backbone interact. energy: 1.671 local terms energy: -547.588504 where: bonds (distance) C4'-P energy: -102.923 bonds (distance) P-C4' energy: -103.453 flat angles C4'-P-C4' energy: -114.335 flat angles P-C4'-P energy: -84.140 tors. eta vs tors. theta energy: -142.738 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1770.776439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.776439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.558161 (E_RNA) where: Base-Base interactions energy: -1220.767 where: short stacking energy: -507.473 Base-Backbone interact. energy: -1.096 local terms energy: -553.694823 where: bonds (distance) C4'-P energy: -107.445 bonds (distance) P-C4' energy: -102.877 flat angles C4'-P-C4' energy: -127.948 flat angles P-C4'-P energy: -65.908 tors. eta vs tors. theta energy: -149.517 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1711.169274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.169274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.071688 (E_RNA) where: Base-Base interactions energy: -1208.014 where: short stacking energy: -495.012 Base-Backbone interact. energy: -2.383 local terms energy: -507.674007 where: bonds (distance) C4'-P energy: -95.609 bonds (distance) P-C4' energy: -99.802 flat angles C4'-P-C4' energy: -112.877 flat angles P-C4'-P energy: -68.735 tors. eta vs tors. theta energy: -130.650 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1655.920518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.920518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.906169 (E_RNA) where: Base-Base interactions energy: -1149.886 where: short stacking energy: -483.639 Base-Backbone interact. energy: -0.768 local terms energy: -506.252017 where: bonds (distance) C4'-P energy: -97.661 bonds (distance) P-C4' energy: -99.808 flat angles C4'-P-C4' energy: -102.068 flat angles P-C4'-P energy: -71.600 tors. eta vs tors. theta energy: -135.114 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1567.858694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.858694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.946521 (E_RNA) where: Base-Base interactions energy: -1098.966 where: short stacking energy: -440.748 Base-Backbone interact. energy: -0.123 local terms energy: -469.858103 where: bonds (distance) C4'-P energy: -87.230 bonds (distance) P-C4' energy: -83.334 flat angles C4'-P-C4' energy: -108.778 flat angles P-C4'-P energy: -64.752 tors. eta vs tors. theta energy: -125.764 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1518.292616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.292616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.838214 (E_RNA) where: Base-Base interactions energy: -1068.583 where: short stacking energy: -432.006 Base-Backbone interact. energy: -0.971 local terms energy: -451.284182 where: bonds (distance) C4'-P energy: -84.144 bonds (distance) P-C4' energy: -72.053 flat angles C4'-P-C4' energy: -107.741 flat angles P-C4'-P energy: -68.733 tors. eta vs tors. theta energy: -118.613 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1446.174264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.174264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.003788 (E_RNA) where: Base-Base interactions energy: -1001.488 where: short stacking energy: -407.499 Base-Backbone interact. energy: -0.517 local terms energy: -445.999030 where: bonds (distance) C4'-P energy: -87.032 bonds (distance) P-C4' energy: -90.336 flat angles C4'-P-C4' energy: -94.483 flat angles P-C4'-P energy: -63.678 tors. eta vs tors. theta energy: -110.470 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1376.027659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.027659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.670422 (E_RNA) where: Base-Base interactions energy: -969.514 where: short stacking energy: -405.983 Base-Backbone interact. energy: 9.486 local terms energy: -428.642564 where: bonds (distance) C4'-P energy: -76.456 bonds (distance) P-C4' energy: -93.538 flat angles C4'-P-C4' energy: -89.098 flat angles P-C4'-P energy: -64.662 tors. eta vs tors. theta energy: -104.888 Dist. restrs. and SS energy: 12.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1211.733317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.733317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.409032 (E_RNA) where: Base-Base interactions energy: -874.247 where: short stacking energy: -359.244 Base-Backbone interact. energy: 0.848 local terms energy: -352.010332 where: bonds (distance) C4'-P energy: -62.135 bonds (distance) P-C4' energy: -90.179 flat angles C4'-P-C4' energy: -82.701 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -76.704 Dist. restrs. and SS energy: 13.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1186.581785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.581785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.415143 (E_RNA) where: Base-Base interactions energy: -823.371 where: short stacking energy: -331.103 Base-Backbone interact. energy: -2.641 local terms energy: -370.403791 where: bonds (distance) C4'-P energy: -78.853 bonds (distance) P-C4' energy: -66.645 flat angles C4'-P-C4' energy: -80.377 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -90.471 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1814.575063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.575063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.152605 (E_RNA) where: Base-Base interactions energy: -1255.752 where: short stacking energy: -504.026 Base-Backbone interact. energy: 0.513 local terms energy: -560.913787 where: bonds (distance) C4'-P energy: -95.242 bonds (distance) P-C4' energy: -117.513 flat angles C4'-P-C4' energy: -120.751 flat angles P-C4'-P energy: -84.542 tors. eta vs tors. theta energy: -142.866 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1785.867243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.867243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.660174 (E_RNA) where: Base-Base interactions energy: -1258.323 where: short stacking energy: -507.675 Base-Backbone interact. energy: -2.003 local terms energy: -528.334869 where: bonds (distance) C4'-P energy: -100.675 bonds (distance) P-C4' energy: -90.889 flat angles C4'-P-C4' energy: -113.489 flat angles P-C4'-P energy: -74.515 tors. eta vs tors. theta energy: -148.766 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1725.325825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.325825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.425793 (E_RNA) where: Base-Base interactions energy: -1200.126 where: short stacking energy: -485.127 Base-Backbone interact. energy: -1.627 local terms energy: -533.673032 where: bonds (distance) C4'-P energy: -94.845 bonds (distance) P-C4' energy: -101.115 flat angles C4'-P-C4' energy: -110.780 flat angles P-C4'-P energy: -84.044 tors. eta vs tors. theta energy: -142.889 Dist. restrs. and SS energy: 10.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1643.183123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.183123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.500629 (E_RNA) where: Base-Base interactions energy: -1133.150 where: short stacking energy: -475.321 Base-Backbone interact. energy: -1.688 local terms energy: -509.662005 where: bonds (distance) C4'-P energy: -86.047 bonds (distance) P-C4' energy: -97.619 flat angles C4'-P-C4' energy: -111.300 flat angles P-C4'-P energy: -73.116 tors. eta vs tors. theta energy: -141.580 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1610.209904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.209904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.523174 (E_RNA) where: Base-Base interactions energy: -1108.754 where: short stacking energy: -465.741 Base-Backbone interact. energy: -2.122 local terms energy: -500.646811 where: bonds (distance) C4'-P energy: -93.863 bonds (distance) P-C4' energy: -89.789 flat angles C4'-P-C4' energy: -109.850 flat angles P-C4'-P energy: -79.644 tors. eta vs tors. theta energy: -127.502 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1552.811659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.811659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.793142 (E_RNA) where: Base-Base interactions energy: -1075.761 where: short stacking energy: -434.334 Base-Backbone interact. energy: -0.065 local terms energy: -480.966641 where: bonds (distance) C4'-P energy: -81.811 bonds (distance) P-C4' energy: -101.830 flat angles C4'-P-C4' energy: -104.316 flat angles P-C4'-P energy: -68.200 tors. eta vs tors. theta energy: -124.810 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1421.881099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.881099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.783117 (E_RNA) where: Base-Base interactions energy: -965.549 where: short stacking energy: -376.879 Base-Backbone interact. energy: -2.766 local terms energy: -459.468200 where: bonds (distance) C4'-P energy: -90.531 bonds (distance) P-C4' energy: -93.782 flat angles C4'-P-C4' energy: -99.592 flat angles P-C4'-P energy: -68.330 tors. eta vs tors. theta energy: -107.234 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1332.943377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.943377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.966916 (E_RNA) where: Base-Base interactions energy: -942.756 where: short stacking energy: -387.476 Base-Backbone interact. energy: 3.306 local terms energy: -408.517468 where: bonds (distance) C4'-P energy: -83.153 bonds (distance) P-C4' energy: -76.033 flat angles C4'-P-C4' energy: -95.285 flat angles P-C4'-P energy: -54.869 tors. eta vs tors. theta energy: -99.178 Dist. restrs. and SS energy: 15.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1326.559513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.559513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.657680 (E_RNA) where: Base-Base interactions energy: -921.530 where: short stacking energy: -367.342 Base-Backbone interact. energy: 0.870 local terms energy: -422.997556 where: bonds (distance) C4'-P energy: -95.805 bonds (distance) P-C4' energy: -74.724 flat angles C4'-P-C4' energy: -104.587 flat angles P-C4'-P energy: -57.675 tors. eta vs tors. theta energy: -90.207 Dist. restrs. and SS energy: 17.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1230.117898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.117898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.090815 (E_RNA) where: Base-Base interactions energy: -856.194 where: short stacking energy: -334.827 Base-Backbone interact. energy: 2.530 local terms energy: -390.426854 where: bonds (distance) C4'-P energy: -83.564 bonds (distance) P-C4' energy: -86.611 flat angles C4'-P-C4' energy: -76.772 flat angles P-C4'-P energy: -55.379 tors. eta vs tors. theta energy: -88.100 Dist. restrs. and SS energy: 13.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1821.742526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.742526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.501054 (E_RNA) where: Base-Base interactions energy: -1277.986 where: short stacking energy: -537.831 Base-Backbone interact. energy: 1.209 local terms energy: -547.724257 where: bonds (distance) C4'-P energy: -99.997 bonds (distance) P-C4' energy: -103.993 flat angles C4'-P-C4' energy: -120.571 flat angles P-C4'-P energy: -82.043 tors. eta vs tors. theta energy: -141.121 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1788.291079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.291079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.205484 (E_RNA) where: Base-Base interactions energy: -1218.610 where: short stacking energy: -503.842 Base-Backbone interact. energy: -4.084 local terms energy: -568.511098 where: bonds (distance) C4'-P energy: -109.360 bonds (distance) P-C4' energy: -108.364 flat angles C4'-P-C4' energy: -110.780 flat angles P-C4'-P energy: -80.612 tors. eta vs tors. theta energy: -159.395 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1721.778432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.778432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.876535 (E_RNA) where: Base-Base interactions energy: -1199.599 where: short stacking energy: -496.161 Base-Backbone interact. energy: 0.663 local terms energy: -523.940540 where: bonds (distance) C4'-P energy: -93.795 bonds (distance) P-C4' energy: -98.619 flat angles C4'-P-C4' energy: -114.946 flat angles P-C4'-P energy: -79.004 tors. eta vs tors. theta energy: -137.577 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1700.664926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.664926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.224441 (E_RNA) where: Base-Base interactions energy: -1180.086 where: short stacking energy: -477.516 Base-Backbone interact. energy: -2.094 local terms energy: -526.043802 where: bonds (distance) C4'-P energy: -103.446 bonds (distance) P-C4' energy: -93.169 flat angles C4'-P-C4' energy: -110.866 flat angles P-C4'-P energy: -65.631 tors. eta vs tors. theta energy: -152.932 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1625.837630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.837630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.236156 (E_RNA) where: Base-Base interactions energy: -1118.497 where: short stacking energy: -479.689 Base-Backbone interact. energy: -2.765 local terms energy: -505.973735 where: bonds (distance) C4'-P energy: -101.767 bonds (distance) P-C4' energy: -85.137 flat angles C4'-P-C4' energy: -106.425 flat angles P-C4'-P energy: -79.612 tors. eta vs tors. theta energy: -133.032 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1545.535801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.535801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.984103 (E_RNA) where: Base-Base interactions energy: -1079.903 where: short stacking energy: -439.944 Base-Backbone interact. energy: -1.185 local terms energy: -467.896084 where: bonds (distance) C4'-P energy: -92.173 bonds (distance) P-C4' energy: -98.174 flat angles C4'-P-C4' energy: -101.569 flat angles P-C4'-P energy: -54.977 tors. eta vs tors. theta energy: -121.002 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1415.688553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.688553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.406837 (E_RNA) where: Base-Base interactions energy: -982.105 where: short stacking energy: -382.545 Base-Backbone interact. energy: -3.249 local terms energy: -434.053059 where: bonds (distance) C4'-P energy: -87.769 bonds (distance) P-C4' energy: -97.669 flat angles C4'-P-C4' energy: -99.083 flat angles P-C4'-P energy: -49.659 tors. eta vs tors. theta energy: -99.873 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1318.555681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.555681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.010063 (E_RNA) where: Base-Base interactions energy: -936.338 where: short stacking energy: -372.034 Base-Backbone interact. energy: 6.373 local terms energy: -401.045609 where: bonds (distance) C4'-P energy: -86.726 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -101.428 flat angles P-C4'-P energy: -66.825 tors. eta vs tors. theta energy: -93.121 Dist. restrs. and SS energy: 12.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1326.991421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.991421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.851313 (E_RNA) where: Base-Base interactions energy: -916.401 where: short stacking energy: -369.362 Base-Backbone interact. energy: 0.268 local terms energy: -419.718576 where: bonds (distance) C4'-P energy: -86.881 bonds (distance) P-C4' energy: -88.979 flat angles C4'-P-C4' energy: -101.285 flat angles P-C4'-P energy: -65.580 tors. eta vs tors. theta energy: -76.993 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1162.832510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.832510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.731705 (E_RNA) where: Base-Base interactions energy: -817.322 where: short stacking energy: -321.008 Base-Backbone interact. energy: 4.476 local terms energy: -363.886011 where: bonds (distance) C4'-P energy: -87.998 bonds (distance) P-C4' energy: -67.416 flat angles C4'-P-C4' energy: -83.735 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -81.375 Dist. restrs. and SS energy: 13.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1834.463913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.463913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.729006 (E_RNA) where: Base-Base interactions energy: -1274.515 where: short stacking energy: -532.338 Base-Backbone interact. energy: -0.156 local terms energy: -562.057687 where: bonds (distance) C4'-P energy: -107.697 bonds (distance) P-C4' energy: -103.644 flat angles C4'-P-C4' energy: -118.527 flat angles P-C4'-P energy: -85.538 tors. eta vs tors. theta energy: -146.652 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1772.456028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.456028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.923851 (E_RNA) where: Base-Base interactions energy: -1242.498 where: short stacking energy: -500.432 Base-Backbone interact. energy: -2.417 local terms energy: -531.008235 where: bonds (distance) C4'-P energy: -85.640 bonds (distance) P-C4' energy: -105.396 flat angles C4'-P-C4' energy: -118.003 flat angles P-C4'-P energy: -71.869 tors. eta vs tors. theta energy: -150.101 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1697.465065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.465065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.794664 (E_RNA) where: Base-Base interactions energy: -1185.578 where: short stacking energy: -491.688 Base-Backbone interact. energy: -0.685 local terms energy: -512.532049 where: bonds (distance) C4'-P energy: -98.822 bonds (distance) P-C4' energy: -96.311 flat angles C4'-P-C4' energy: -113.174 flat angles P-C4'-P energy: -63.339 tors. eta vs tors. theta energy: -140.887 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1659.938899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.938899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.175518 (E_RNA) where: Base-Base interactions energy: -1160.645 where: short stacking energy: -480.330 Base-Backbone interact. energy: -2.031 local terms energy: -504.499717 where: bonds (distance) C4'-P energy: -108.296 bonds (distance) P-C4' energy: -96.811 flat angles C4'-P-C4' energy: -105.237 flat angles P-C4'-P energy: -67.421 tors. eta vs tors. theta energy: -126.733 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1594.720093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.720093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.033421 (E_RNA) where: Base-Base interactions energy: -1121.591 where: short stacking energy: -478.743 Base-Backbone interact. energy: -3.768 local terms energy: -470.674182 where: bonds (distance) C4'-P energy: -83.815 bonds (distance) P-C4' energy: -84.727 flat angles C4'-P-C4' energy: -108.696 flat angles P-C4'-P energy: -58.833 tors. eta vs tors. theta energy: -134.603 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1545.832329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.832329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.343594 (E_RNA) where: Base-Base interactions energy: -1081.529 where: short stacking energy: -436.180 Base-Backbone interact. energy: 1.568 local terms energy: -470.382971 where: bonds (distance) C4'-P energy: -83.930 bonds (distance) P-C4' energy: -98.088 flat angles C4'-P-C4' energy: -100.410 flat angles P-C4'-P energy: -56.691 tors. eta vs tors. theta energy: -131.264 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1460.640095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.640095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.214557 (E_RNA) where: Base-Base interactions energy: -999.837 where: short stacking energy: -401.426 Base-Backbone interact. energy: -1.662 local terms energy: -465.715468 where: bonds (distance) C4'-P energy: -77.705 bonds (distance) P-C4' energy: -99.781 flat angles C4'-P-C4' energy: -107.443 flat angles P-C4'-P energy: -64.700 tors. eta vs tors. theta energy: -116.086 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1389.093522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.093522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.889309 (E_RNA) where: Base-Base interactions energy: -940.608 where: short stacking energy: -397.369 Base-Backbone interact. energy: -4.113 local terms energy: -453.169024 where: bonds (distance) C4'-P energy: -89.217 bonds (distance) P-C4' energy: -90.714 flat angles C4'-P-C4' energy: -90.900 flat angles P-C4'-P energy: -66.039 tors. eta vs tors. theta energy: -116.299 Dist. restrs. and SS energy: 8.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1273.998732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.998732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.538536 (E_RNA) where: Base-Base interactions energy: -898.831 where: short stacking energy: -364.465 Base-Backbone interact. energy: 6.095 local terms energy: -396.802685 where: bonds (distance) C4'-P energy: -87.202 bonds (distance) P-C4' energy: -81.987 flat angles C4'-P-C4' energy: -90.688 flat angles P-C4'-P energy: -52.152 tors. eta vs tors. theta energy: -84.775 Dist. restrs. and SS energy: 15.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1196.425998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.425998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.709115 (E_RNA) where: Base-Base interactions energy: -835.076 where: short stacking energy: -318.679 Base-Backbone interact. energy: -2.316 local terms energy: -373.317204 where: bonds (distance) C4'-P energy: -86.870 bonds (distance) P-C4' energy: -77.076 flat angles C4'-P-C4' energy: -80.985 flat angles P-C4'-P energy: -59.709 tors. eta vs tors. theta energy: -68.677 Dist. restrs. and SS energy: 14.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1821.430510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.430510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.507715 (E_RNA) where: Base-Base interactions energy: -1270.073 where: short stacking energy: -520.122 Base-Backbone interact. energy: 2.795 local terms energy: -556.229651 where: bonds (distance) C4'-P energy: -97.729 bonds (distance) P-C4' energy: -114.211 flat angles C4'-P-C4' energy: -112.915 flat angles P-C4'-P energy: -79.874 tors. eta vs tors. theta energy: -151.500 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1793.040386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.040386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.917670 (E_RNA) where: Base-Base interactions energy: -1249.311 where: short stacking energy: -517.599 Base-Backbone interact. energy: -3.356 local terms energy: -544.250703 where: bonds (distance) C4'-P energy: -102.642 bonds (distance) P-C4' energy: -99.349 flat angles C4'-P-C4' energy: -118.509 flat angles P-C4'-P energy: -71.604 tors. eta vs tors. theta energy: -152.146 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1722.283867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.283867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.078143 (E_RNA) where: Base-Base interactions energy: -1207.555 where: short stacking energy: -522.732 Base-Backbone interact. energy: 0.139 local terms energy: -516.661847 where: bonds (distance) C4'-P energy: -90.593 bonds (distance) P-C4' energy: -92.416 flat angles C4'-P-C4' energy: -110.741 flat angles P-C4'-P energy: -72.333 tors. eta vs tors. theta energy: -150.578 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1692.633260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.633260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.907440 (E_RNA) where: Base-Base interactions energy: -1177.896 where: short stacking energy: -501.358 Base-Backbone interact. energy: 1.610 local terms energy: -522.621737 where: bonds (distance) C4'-P energy: -81.248 bonds (distance) P-C4' energy: -107.557 flat angles C4'-P-C4' energy: -114.881 flat angles P-C4'-P energy: -69.823 tors. eta vs tors. theta energy: -149.113 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1596.141201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.141201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.429591 (E_RNA) where: Base-Base interactions energy: -1121.302 where: short stacking energy: -489.421 Base-Backbone interact. energy: 0.517 local terms energy: -478.644041 where: bonds (distance) C4'-P energy: -86.822 bonds (distance) P-C4' energy: -79.664 flat angles C4'-P-C4' energy: -107.979 flat angles P-C4'-P energy: -66.827 tors. eta vs tors. theta energy: -137.352 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1527.928424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.928424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.176763 (E_RNA) where: Base-Base interactions energy: -1070.701 where: short stacking energy: -447.570 Base-Backbone interact. energy: -3.535 local terms energy: -458.940850 where: bonds (distance) C4'-P energy: -77.232 bonds (distance) P-C4' energy: -91.216 flat angles C4'-P-C4' energy: -108.556 flat angles P-C4'-P energy: -60.437 tors. eta vs tors. theta energy: -121.500 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1461.913899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.913899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.756317 (E_RNA) where: Base-Base interactions energy: -1011.396 where: short stacking energy: -414.911 Base-Backbone interact. energy: -3.456 local terms energy: -455.903598 where: bonds (distance) C4'-P energy: -88.693 bonds (distance) P-C4' energy: -85.976 flat angles C4'-P-C4' energy: -100.635 flat angles P-C4'-P energy: -67.648 tors. eta vs tors. theta energy: -112.952 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1422.685040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.685040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.945329 (E_RNA) where: Base-Base interactions energy: -990.806 where: short stacking energy: -394.070 Base-Backbone interact. energy: -3.121 local terms energy: -437.018260 where: bonds (distance) C4'-P energy: -84.933 bonds (distance) P-C4' energy: -101.942 flat angles C4'-P-C4' energy: -87.305 flat angles P-C4'-P energy: -63.925 tors. eta vs tors. theta energy: -98.914 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1274.494045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.494045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.612269 (E_RNA) where: Base-Base interactions energy: -885.844 where: short stacking energy: -320.057 Base-Backbone interact. energy: -3.233 local terms energy: -394.535313 where: bonds (distance) C4'-P energy: -79.328 bonds (distance) P-C4' energy: -90.995 flat angles C4'-P-C4' energy: -94.970 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -81.808 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1142.951162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.951162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.122756 (E_RNA) where: Base-Base interactions energy: -805.194 where: short stacking energy: -309.894 Base-Backbone interact. energy: 2.950 local terms energy: -350.878273 where: bonds (distance) C4'-P energy: -84.251 bonds (distance) P-C4' energy: -61.797 flat angles C4'-P-C4' energy: -90.825 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -66.050 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1807.956653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.956653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.624943 (E_RNA) where: Base-Base interactions energy: -1268.120 where: short stacking energy: -521.910 Base-Backbone interact. energy: -1.253 local terms energy: -540.252003 where: bonds (distance) C4'-P energy: -98.145 bonds (distance) P-C4' energy: -110.254 flat angles C4'-P-C4' energy: -122.219 flat angles P-C4'-P energy: -66.753 tors. eta vs tors. theta energy: -142.881 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1782.323365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.323365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.412460 (E_RNA) where: Base-Base interactions energy: -1244.950 where: short stacking energy: -523.110 Base-Backbone interact. energy: -4.530 local terms energy: -536.933000 where: bonds (distance) C4'-P energy: -97.533 bonds (distance) P-C4' energy: -101.543 flat angles C4'-P-C4' energy: -115.325 flat angles P-C4'-P energy: -69.677 tors. eta vs tors. theta energy: -152.855 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1729.417408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.417408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.278831 (E_RNA) where: Base-Base interactions energy: -1179.244 where: short stacking energy: -507.498 Base-Backbone interact. energy: -0.944 local terms energy: -551.090301 where: bonds (distance) C4'-P energy: -99.134 bonds (distance) P-C4' energy: -107.107 flat angles C4'-P-C4' energy: -113.607 flat angles P-C4'-P energy: -80.675 tors. eta vs tors. theta energy: -150.568 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1673.035471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.035471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.863773 (E_RNA) where: Base-Base interactions energy: -1176.638 where: short stacking energy: -493.727 Base-Backbone interact. energy: -0.734 local terms energy: -503.491132 where: bonds (distance) C4'-P energy: -94.530 bonds (distance) P-C4' energy: -87.217 flat angles C4'-P-C4' energy: -118.274 flat angles P-C4'-P energy: -65.179 tors. eta vs tors. theta energy: -138.290 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1598.553026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.553026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.588573 (E_RNA) where: Base-Base interactions energy: -1102.490 where: short stacking energy: -460.802 Base-Backbone interact. energy: -2.291 local terms energy: -494.807882 where: bonds (distance) C4'-P energy: -91.832 bonds (distance) P-C4' energy: -92.527 flat angles C4'-P-C4' energy: -112.134 flat angles P-C4'-P energy: -64.023 tors. eta vs tors. theta energy: -134.292 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1528.181551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.181551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.584299 (E_RNA) where: Base-Base interactions energy: -1054.984 where: short stacking energy: -424.028 Base-Backbone interact. energy: -0.785 local terms energy: -477.815239 where: bonds (distance) C4'-P energy: -81.942 bonds (distance) P-C4' energy: -102.099 flat angles C4'-P-C4' energy: -93.285 flat angles P-C4'-P energy: -71.672 tors. eta vs tors. theta energy: -128.817 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1466.957297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.957297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.481206 (E_RNA) where: Base-Base interactions energy: -1015.035 where: short stacking energy: -438.896 Base-Backbone interact. energy: -1.890 local terms energy: -460.556744 where: bonds (distance) C4'-P energy: -93.720 bonds (distance) P-C4' energy: -94.789 flat angles C4'-P-C4' energy: -95.616 flat angles P-C4'-P energy: -56.571 tors. eta vs tors. theta energy: -119.861 Dist. restrs. and SS energy: 10.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1325.414002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.414002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.647299 (E_RNA) where: Base-Base interactions energy: -932.230 where: short stacking energy: -370.090 Base-Backbone interact. energy: -0.169 local terms energy: -403.248003 where: bonds (distance) C4'-P energy: -79.215 bonds (distance) P-C4' energy: -85.925 flat angles C4'-P-C4' energy: -87.605 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: -89.802 Dist. restrs. and SS energy: 10.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1346.708373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.708373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.487644 (E_RNA) where: Base-Base interactions energy: -944.645 where: short stacking energy: -374.305 Base-Backbone interact. energy: 0.510 local terms energy: -406.352653 where: bonds (distance) C4'-P energy: -78.532 bonds (distance) P-C4' energy: -76.351 flat angles C4'-P-C4' energy: -100.357 flat angles P-C4'-P energy: -55.330 tors. eta vs tors. theta energy: -95.783 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1185.861868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.861868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.899827 (E_RNA) where: Base-Base interactions energy: -806.726 where: short stacking energy: -319.448 Base-Backbone interact. energy: -1.252 local terms energy: -390.921444 where: bonds (distance) C4'-P energy: -73.044 bonds (distance) P-C4' energy: -80.973 flat angles C4'-P-C4' energy: -96.358 flat angles P-C4'-P energy: -56.364 tors. eta vs tors. theta energy: -84.184 Dist. restrs. and SS energy: 13.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1825.278243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.278243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.728055 (E_RNA) where: Base-Base interactions energy: -1273.146 where: short stacking energy: -524.937 Base-Backbone interact. energy: 0.157 local terms energy: -553.739203 where: bonds (distance) C4'-P energy: -101.886 bonds (distance) P-C4' energy: -105.202 flat angles C4'-P-C4' energy: -111.928 flat angles P-C4'-P energy: -83.480 tors. eta vs tors. theta energy: -151.244 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1778.637708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.637708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.807340 (E_RNA) where: Base-Base interactions energy: -1239.849 where: short stacking energy: -505.179 Base-Backbone interact. energy: -3.826 local terms energy: -538.131883 where: bonds (distance) C4'-P energy: -101.553 bonds (distance) P-C4' energy: -102.885 flat angles C4'-P-C4' energy: -121.084 flat angles P-C4'-P energy: -64.868 tors. eta vs tors. theta energy: -147.741 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1710.932601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.932601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.131681 (E_RNA) where: Base-Base interactions energy: -1174.738 where: short stacking energy: -503.525 Base-Backbone interact. energy: -3.154 local terms energy: -535.239536 where: bonds (distance) C4'-P energy: -98.708 bonds (distance) P-C4' energy: -100.395 flat angles C4'-P-C4' energy: -112.918 flat angles P-C4'-P energy: -72.669 tors. eta vs tors. theta energy: -150.548 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1664.777788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.777788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.512530 (E_RNA) where: Base-Base interactions energy: -1159.970 where: short stacking energy: -478.768 Base-Backbone interact. energy: 0.521 local terms energy: -513.063309 where: bonds (distance) C4'-P energy: -81.528 bonds (distance) P-C4' energy: -100.710 flat angles C4'-P-C4' energy: -119.200 flat angles P-C4'-P energy: -68.106 tors. eta vs tors. theta energy: -143.519 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1579.348547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.348547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.263568 (E_RNA) where: Base-Base interactions energy: -1091.775 where: short stacking energy: -466.149 Base-Backbone interact. energy: 0.285 local terms energy: -489.773608 where: bonds (distance) C4'-P energy: -98.513 bonds (distance) P-C4' energy: -81.175 flat angles C4'-P-C4' energy: -105.375 flat angles P-C4'-P energy: -80.686 tors. eta vs tors. theta energy: -124.025 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1519.464197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.464197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.234231 (E_RNA) where: Base-Base interactions energy: -1082.298 where: short stacking energy: -448.696 Base-Backbone interact. energy: 4.271 local terms energy: -444.206730 where: bonds (distance) C4'-P energy: -86.141 bonds (distance) P-C4' energy: -83.978 flat angles C4'-P-C4' energy: -97.688 flat angles P-C4'-P energy: -60.356 tors. eta vs tors. theta energy: -116.045 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1437.166146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.166146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.091970 (E_RNA) where: Base-Base interactions energy: -945.313 where: short stacking energy: -385.032 Base-Backbone interact. energy: -1.068 local terms energy: -500.711583 where: bonds (distance) C4'-P energy: -108.203 bonds (distance) P-C4' energy: -89.782 flat angles C4'-P-C4' energy: -116.401 flat angles P-C4'-P energy: -62.572 tors. eta vs tors. theta energy: -123.754 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1386.888136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.888136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.696653 (E_RNA) where: Base-Base interactions energy: -972.809 where: short stacking energy: -382.710 Base-Backbone interact. energy: 0.829 local terms energy: -427.716360 where: bonds (distance) C4'-P energy: -88.602 bonds (distance) P-C4' energy: -85.302 flat angles C4'-P-C4' energy: -101.039 flat angles P-C4'-P energy: -54.924 tors. eta vs tors. theta energy: -97.849 Dist. restrs. and SS energy: 12.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1307.105063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.105063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.318869 (E_RNA) where: Base-Base interactions energy: -921.903 where: short stacking energy: -368.407 Base-Backbone interact. energy: -2.861 local terms energy: -385.554418 where: bonds (distance) C4'-P energy: -75.516 bonds (distance) P-C4' energy: -60.826 flat angles C4'-P-C4' energy: -94.837 flat angles P-C4'-P energy: -58.383 tors. eta vs tors. theta energy: -95.993 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1197.334690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.334690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.238290 (E_RNA) where: Base-Base interactions energy: -837.861 where: short stacking energy: -322.842 Base-Backbone interact. energy: 1.346 local terms energy: -372.723616 where: bonds (distance) C4'-P energy: -72.081 bonds (distance) P-C4' energy: -88.142 flat angles C4'-P-C4' energy: -80.916 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -89.419 Dist. restrs. and SS energy: 11.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1812.946404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.946404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.997686 (E_RNA) where: Base-Base interactions energy: -1264.574 where: short stacking energy: -515.053 Base-Backbone interact. energy: -1.279 local terms energy: -549.145135 where: bonds (distance) C4'-P energy: -111.366 bonds (distance) P-C4' energy: -94.143 flat angles C4'-P-C4' energy: -121.401 flat angles P-C4'-P energy: -79.426 tors. eta vs tors. theta energy: -142.809 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1758.903855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.903855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.709771 (E_RNA) where: Base-Base interactions energy: -1211.465 where: short stacking energy: -492.773 Base-Backbone interact. energy: -0.700 local terms energy: -551.545141 where: bonds (distance) C4'-P energy: -99.803 bonds (distance) P-C4' energy: -107.912 flat angles C4'-P-C4' energy: -121.657 flat angles P-C4'-P energy: -78.254 tors. eta vs tors. theta energy: -143.918 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1726.651582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.651582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.777823 (E_RNA) where: Base-Base interactions energy: -1183.555 where: short stacking energy: -515.477 Base-Backbone interact. energy: -5.307 local terms energy: -538.916257 where: bonds (distance) C4'-P energy: -89.938 bonds (distance) P-C4' energy: -101.334 flat angles C4'-P-C4' energy: -109.712 flat angles P-C4'-P energy: -85.421 tors. eta vs tors. theta energy: -152.511 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1665.044155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.044155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.813655 (E_RNA) where: Base-Base interactions energy: -1153.009 where: short stacking energy: -470.629 Base-Backbone interact. energy: -0.177 local terms energy: -520.627812 where: bonds (distance) C4'-P energy: -83.664 bonds (distance) P-C4' energy: -110.669 flat angles C4'-P-C4' energy: -105.566 flat angles P-C4'-P energy: -81.684 tors. eta vs tors. theta energy: -139.045 Dist. restrs. and SS energy: 8.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1592.972077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.972077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.869879 (E_RNA) where: Base-Base interactions energy: -1095.360 where: short stacking energy: -461.854 Base-Backbone interact. energy: 0.399 local terms energy: -502.908889 where: bonds (distance) C4'-P energy: -83.085 bonds (distance) P-C4' energy: -107.453 flat angles C4'-P-C4' energy: -112.093 flat angles P-C4'-P energy: -69.747 tors. eta vs tors. theta energy: -130.530 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1531.210239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.210239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.155264 (E_RNA) where: Base-Base interactions energy: -1051.633 where: short stacking energy: -418.111 Base-Backbone interact. energy: -2.314 local terms energy: -480.208187 where: bonds (distance) C4'-P energy: -91.519 bonds (distance) P-C4' energy: -86.957 flat angles C4'-P-C4' energy: -107.230 flat angles P-C4'-P energy: -74.965 tors. eta vs tors. theta energy: -119.538 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1417.046469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.046469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.231158 (E_RNA) where: Base-Base interactions energy: -983.853 where: short stacking energy: -414.073 Base-Backbone interact. energy: -0.196 local terms energy: -445.181418 where: bonds (distance) C4'-P energy: -89.463 bonds (distance) P-C4' energy: -78.494 flat angles C4'-P-C4' energy: -97.589 flat angles P-C4'-P energy: -71.394 tors. eta vs tors. theta energy: -108.242 Dist. restrs. and SS energy: 12.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1297.389924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.389924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.725544 (E_RNA) where: Base-Base interactions energy: -906.591 where: short stacking energy: -361.563 Base-Backbone interact. energy: -0.134 local terms energy: -401.000620 where: bonds (distance) C4'-P energy: -85.285 bonds (distance) P-C4' energy: -85.389 flat angles C4'-P-C4' energy: -95.137 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -88.405 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1349.932116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.932116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.594794 (E_RNA) where: Base-Base interactions energy: -926.193 where: short stacking energy: -373.624 Base-Backbone interact. energy: -3.672 local terms energy: -427.730520 where: bonds (distance) C4'-P energy: -72.710 bonds (distance) P-C4' energy: -86.581 flat angles C4'-P-C4' energy: -90.691 flat angles P-C4'-P energy: -65.276 tors. eta vs tors. theta energy: -112.472 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1236.779608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.779608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.863051 (E_RNA) where: Base-Base interactions energy: -852.935 where: short stacking energy: -339.332 Base-Backbone interact. energy: 3.669 local terms energy: -399.597420 where: bonds (distance) C4'-P energy: -89.281 bonds (distance) P-C4' energy: -92.218 flat angles C4'-P-C4' energy: -86.621 flat angles P-C4'-P energy: -46.355 tors. eta vs tors. theta energy: -85.123 Dist. restrs. and SS energy: 12.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1830.331995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.331995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.392258 (E_RNA) where: Base-Base interactions energy: -1272.861 where: short stacking energy: -509.386 Base-Backbone interact. energy: 0.968 local terms energy: -559.499232 where: bonds (distance) C4'-P energy: -111.548 bonds (distance) P-C4' energy: -106.375 flat angles C4'-P-C4' energy: -119.206 flat angles P-C4'-P energy: -74.301 tors. eta vs tors. theta energy: -148.070 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1801.245119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.245119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.733450 (E_RNA) where: Base-Base interactions energy: -1282.676 where: short stacking energy: -510.916 Base-Backbone interact. energy: -2.494 local terms energy: -518.562665 where: bonds (distance) C4'-P energy: -83.354 bonds (distance) P-C4' energy: -102.912 flat angles C4'-P-C4' energy: -111.622 flat angles P-C4'-P energy: -77.085 tors. eta vs tors. theta energy: -143.590 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1689.481249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.481249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.914470 (E_RNA) where: Base-Base interactions energy: -1180.761 where: short stacking energy: -486.488 Base-Backbone interact. energy: -1.941 local terms energy: -513.212628 where: bonds (distance) C4'-P energy: -101.748 bonds (distance) P-C4' energy: -88.346 flat angles C4'-P-C4' energy: -112.529 flat angles P-C4'-P energy: -72.466 tors. eta vs tors. theta energy: -138.122 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1655.101832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.101832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.391705 (E_RNA) where: Base-Base interactions energy: -1126.516 where: short stacking energy: -487.870 Base-Backbone interact. energy: -2.965 local terms energy: -526.910952 where: bonds (distance) C4'-P energy: -102.805 bonds (distance) P-C4' energy: -93.612 flat angles C4'-P-C4' energy: -103.464 flat angles P-C4'-P energy: -81.860 tors. eta vs tors. theta energy: -145.170 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1619.332642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.332642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.745295 (E_RNA) where: Base-Base interactions energy: -1092.357 where: short stacking energy: -457.268 Base-Backbone interact. energy: -2.641 local terms energy: -525.746607 where: bonds (distance) C4'-P energy: -100.567 bonds (distance) P-C4' energy: -107.899 flat angles C4'-P-C4' energy: -118.190 flat angles P-C4'-P energy: -72.703 tors. eta vs tors. theta energy: -126.388 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1520.095097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.095097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.661718 (E_RNA) where: Base-Base interactions energy: -1044.316 where: short stacking energy: -429.240 Base-Backbone interact. energy: -4.363 local terms energy: -475.982742 where: bonds (distance) C4'-P energy: -92.616 bonds (distance) P-C4' energy: -91.801 flat angles C4'-P-C4' energy: -104.465 flat angles P-C4'-P energy: -62.369 tors. eta vs tors. theta energy: -124.731 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1400.043764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.043764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.221593 (E_RNA) where: Base-Base interactions energy: -974.105 where: short stacking energy: -383.120 Base-Backbone interact. energy: -1.931 local terms energy: -435.185170 where: bonds (distance) C4'-P energy: -74.515 bonds (distance) P-C4' energy: -88.679 flat angles C4'-P-C4' energy: -100.617 flat angles P-C4'-P energy: -63.601 tors. eta vs tors. theta energy: -107.773 Dist. restrs. and SS energy: 11.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1320.700199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.700199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.552654 (E_RNA) where: Base-Base interactions energy: -906.796 where: short stacking energy: -364.869 Base-Backbone interact. energy: -1.662 local terms energy: -422.094479 where: bonds (distance) C4'-P energy: -92.232 bonds (distance) P-C4' energy: -78.105 flat angles C4'-P-C4' energy: -86.984 flat angles P-C4'-P energy: -61.678 tors. eta vs tors. theta energy: -103.095 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1293.540513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.540513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.432457 (E_RNA) where: Base-Base interactions energy: -904.803 where: short stacking energy: -351.591 Base-Backbone interact. energy: -1.805 local terms energy: -393.824336 where: bonds (distance) C4'-P energy: -73.616 bonds (distance) P-C4' energy: -89.063 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -57.966 tors. eta vs tors. theta energy: -95.247 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1294.745130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.745130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.250332 (E_RNA) where: Base-Base interactions energy: -914.589 where: short stacking energy: -351.702 Base-Backbone interact. energy: 1.471 local terms energy: -391.131716 where: bonds (distance) C4'-P energy: -75.502 bonds (distance) P-C4' energy: -78.602 flat angles C4'-P-C4' energy: -97.590 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -91.012 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1813.471715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.471715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.243826 (E_RNA) where: Base-Base interactions energy: -1262.142 where: short stacking energy: -513.282 Base-Backbone interact. energy: -1.050 local terms energy: -552.051851 where: bonds (distance) C4'-P energy: -103.051 bonds (distance) P-C4' energy: -104.319 flat angles C4'-P-C4' energy: -113.001 flat angles P-C4'-P energy: -83.705 tors. eta vs tors. theta energy: -147.976 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1804.257955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.257955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.632319 (E_RNA) where: Base-Base interactions energy: -1287.067 where: short stacking energy: -534.195 Base-Backbone interact. energy: -0.043 local terms energy: -519.523061 where: bonds (distance) C4'-P energy: -86.981 bonds (distance) P-C4' energy: -98.661 flat angles C4'-P-C4' energy: -115.672 flat angles P-C4'-P energy: -74.662 tors. eta vs tors. theta energy: -143.547 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1738.505252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.505252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.232820 (E_RNA) where: Base-Base interactions energy: -1219.888 where: short stacking energy: -493.114 Base-Backbone interact. energy: -2.378 local terms energy: -522.967375 where: bonds (distance) C4'-P energy: -93.075 bonds (distance) P-C4' energy: -105.233 flat angles C4'-P-C4' energy: -108.885 flat angles P-C4'-P energy: -63.379 tors. eta vs tors. theta energy: -152.396 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1660.697721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.697721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.785313 (E_RNA) where: Base-Base interactions energy: -1146.914 where: short stacking energy: -475.145 Base-Backbone interact. energy: -2.058 local terms energy: -512.813347 where: bonds (distance) C4'-P energy: -93.876 bonds (distance) P-C4' energy: -100.831 flat angles C4'-P-C4' energy: -108.504 flat angles P-C4'-P energy: -71.384 tors. eta vs tors. theta energy: -138.218 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1618.982790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.982790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.338720 (E_RNA) where: Base-Base interactions energy: -1116.914 where: short stacking energy: -463.900 Base-Backbone interact. energy: -4.076 local terms energy: -499.348814 where: bonds (distance) C4'-P energy: -88.093 bonds (distance) P-C4' energy: -98.025 flat angles C4'-P-C4' energy: -113.286 flat angles P-C4'-P energy: -65.584 tors. eta vs tors. theta energy: -134.360 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1488.936104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.936104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.098197 (E_RNA) where: Base-Base interactions energy: -1054.897 where: short stacking energy: -421.296 Base-Backbone interact. energy: -2.253 local terms energy: -435.948401 where: bonds (distance) C4'-P energy: -73.612 bonds (distance) P-C4' energy: -96.831 flat angles C4'-P-C4' energy: -87.246 flat angles P-C4'-P energy: -64.412 tors. eta vs tors. theta energy: -113.848 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1400.459977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.459977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.823925 (E_RNA) where: Base-Base interactions energy: -957.359 where: short stacking energy: -379.933 Base-Backbone interact. energy: -3.945 local terms energy: -446.519459 where: bonds (distance) C4'-P energy: -95.291 bonds (distance) P-C4' energy: -89.685 flat angles C4'-P-C4' energy: -98.998 flat angles P-C4'-P energy: -61.198 tors. eta vs tors. theta energy: -101.347 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1310.366551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.366551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.222561 (E_RNA) where: Base-Base interactions energy: -927.066 where: short stacking energy: -355.754 Base-Backbone interact. energy: -5.516 local terms energy: -389.640886 where: bonds (distance) C4'-P energy: -76.424 bonds (distance) P-C4' energy: -79.469 flat angles C4'-P-C4' energy: -96.435 flat angles P-C4'-P energy: -54.264 tors. eta vs tors. theta energy: -83.048 Dist. restrs. and SS energy: 11.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1294.132799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.132799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.239499 (E_RNA) where: Base-Base interactions energy: -900.454 where: short stacking energy: -353.566 Base-Backbone interact. energy: 0.203 local terms energy: -408.987682 where: bonds (distance) C4'-P energy: -72.161 bonds (distance) P-C4' energy: -77.229 flat angles C4'-P-C4' energy: -104.271 flat angles P-C4'-P energy: -57.991 tors. eta vs tors. theta energy: -97.336 Dist. restrs. and SS energy: 15.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1285.685121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.685121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.931159 (E_RNA) where: Base-Base interactions energy: -905.825 where: short stacking energy: -347.604 Base-Backbone interact. energy: -0.019 local terms energy: -389.087625 where: bonds (distance) C4'-P energy: -87.453 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -97.059 flat angles P-C4'-P energy: -58.844 tors. eta vs tors. theta energy: -85.796 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1813.425671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.425671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.688322 (E_RNA) where: Base-Base interactions energy: -1277.889 where: short stacking energy: -529.019 Base-Backbone interact. energy: -0.855 local terms energy: -535.944481 where: bonds (distance) C4'-P energy: -95.015 bonds (distance) P-C4' energy: -106.732 flat angles C4'-P-C4' energy: -122.430 flat angles P-C4'-P energy: -65.407 tors. eta vs tors. theta energy: -146.360 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1785.561867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.561867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.921115 (E_RNA) where: Base-Base interactions energy: -1274.421 where: short stacking energy: -509.050 Base-Backbone interact. energy: 1.481 local terms energy: -513.980746 where: bonds (distance) C4'-P energy: -92.070 bonds (distance) P-C4' energy: -95.098 flat angles C4'-P-C4' energy: -119.252 flat angles P-C4'-P energy: -71.108 tors. eta vs tors. theta energy: -136.452 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1732.040608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.040608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.443152 (E_RNA) where: Base-Base interactions energy: -1205.484 where: short stacking energy: -489.562 Base-Backbone interact. energy: -2.523 local terms energy: -530.436254 where: bonds (distance) C4'-P energy: -92.153 bonds (distance) P-C4' energy: -103.599 flat angles C4'-P-C4' energy: -108.133 flat angles P-C4'-P energy: -86.275 tors. eta vs tors. theta energy: -140.277 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1694.797736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.797736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.407279 (E_RNA) where: Base-Base interactions energy: -1176.405 where: short stacking energy: -485.393 Base-Backbone interact. energy: -2.901 local terms energy: -516.101471 where: bonds (distance) C4'-P energy: -82.791 bonds (distance) P-C4' energy: -99.984 flat angles C4'-P-C4' energy: -112.148 flat angles P-C4'-P energy: -74.428 tors. eta vs tors. theta energy: -146.751 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1606.365103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.365103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.387793 (E_RNA) where: Base-Base interactions energy: -1111.905 where: short stacking energy: -492.096 Base-Backbone interact. energy: -0.943 local terms energy: -494.539318 where: bonds (distance) C4'-P energy: -88.905 bonds (distance) P-C4' energy: -100.231 flat angles C4'-P-C4' energy: -111.419 flat angles P-C4'-P energy: -61.307 tors. eta vs tors. theta energy: -132.677 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1510.753102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.753102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.038437 (E_RNA) where: Base-Base interactions energy: -1068.380 where: short stacking energy: -435.268 Base-Backbone interact. energy: 0.286 local terms energy: -444.944119 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -92.390 flat angles C4'-P-C4' energy: -99.936 flat angles P-C4'-P energy: -71.538 tors. eta vs tors. theta energy: -109.170 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1432.482422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.482422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.940377 (E_RNA) where: Base-Base interactions energy: -1009.990 where: short stacking energy: -402.102 Base-Backbone interact. energy: -0.862 local terms energy: -428.088139 where: bonds (distance) C4'-P energy: -88.282 bonds (distance) P-C4' energy: -84.333 flat angles C4'-P-C4' energy: -93.140 flat angles P-C4'-P energy: -60.849 tors. eta vs tors. theta energy: -101.484 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1305.894474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.894474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.327006 (E_RNA) where: Base-Base interactions energy: -932.144 where: short stacking energy: -386.787 Base-Backbone interact. energy: -0.444 local terms energy: -381.739169 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -77.096 flat angles C4'-P-C4' energy: -93.196 flat angles P-C4'-P energy: -53.213 tors. eta vs tors. theta energy: -98.977 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1331.492112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.492112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.542965 (E_RNA) where: Base-Base interactions energy: -933.639 where: short stacking energy: -362.353 Base-Backbone interact. energy: -3.794 local terms energy: -397.109661 where: bonds (distance) C4'-P energy: -68.375 bonds (distance) P-C4' energy: -91.840 flat angles C4'-P-C4' energy: -86.183 flat angles P-C4'-P energy: -61.839 tors. eta vs tors. theta energy: -88.872 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1246.118896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.118896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.662405 (E_RNA) where: Base-Base interactions energy: -884.177 where: short stacking energy: -330.052 Base-Backbone interact. energy: 0.617 local terms energy: -374.103084 where: bonds (distance) C4'-P energy: -69.519 bonds (distance) P-C4' energy: -83.553 flat angles C4'-P-C4' energy: -102.108 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -81.897 Dist. restrs. and SS energy: 11.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1790.935924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.935924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.575704 (E_RNA) where: Base-Base interactions energy: -1250.048 where: short stacking energy: -523.168 Base-Backbone interact. energy: 0.409 local terms energy: -542.936211 where: bonds (distance) C4'-P energy: -89.101 bonds (distance) P-C4' energy: -102.611 flat angles C4'-P-C4' energy: -120.028 flat angles P-C4'-P energy: -78.400 tors. eta vs tors. theta energy: -152.796 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1786.170780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.170780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.262665 (E_RNA) where: Base-Base interactions energy: -1246.044 where: short stacking energy: -516.825 Base-Backbone interact. energy: -0.054 local terms energy: -542.164911 where: bonds (distance) C4'-P energy: -97.006 bonds (distance) P-C4' energy: -95.962 flat angles C4'-P-C4' energy: -121.480 flat angles P-C4'-P energy: -75.725 tors. eta vs tors. theta energy: -151.992 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1714.035481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.035481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.566728 (E_RNA) where: Base-Base interactions energy: -1214.511 where: short stacking energy: -525.880 Base-Backbone interact. energy: -1.517 local terms energy: -505.538908 where: bonds (distance) C4'-P energy: -90.298 bonds (distance) P-C4' energy: -88.992 flat angles C4'-P-C4' energy: -116.031 flat angles P-C4'-P energy: -76.149 tors. eta vs tors. theta energy: -134.069 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1675.514961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.514961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.050809 (E_RNA) where: Base-Base interactions energy: -1152.220 where: short stacking energy: -469.255 Base-Backbone interact. energy: -0.304 local terms energy: -525.526352 where: bonds (distance) C4'-P energy: -104.126 bonds (distance) P-C4' energy: -94.479 flat angles C4'-P-C4' energy: -104.974 flat angles P-C4'-P energy: -73.704 tors. eta vs tors. theta energy: -148.244 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1617.740179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.740179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.973454 (E_RNA) where: Base-Base interactions energy: -1120.643 where: short stacking energy: -464.878 Base-Backbone interact. energy: -0.645 local terms energy: -497.685272 where: bonds (distance) C4'-P energy: -94.145 bonds (distance) P-C4' energy: -97.076 flat angles C4'-P-C4' energy: -102.649 flat angles P-C4'-P energy: -73.998 tors. eta vs tors. theta energy: -129.817 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1510.470156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.470156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.462083 (E_RNA) where: Base-Base interactions energy: -1059.829 where: short stacking energy: -436.447 Base-Backbone interact. energy: -1.224 local terms energy: -454.409063 where: bonds (distance) C4'-P energy: -68.292 bonds (distance) P-C4' energy: -83.678 flat angles C4'-P-C4' energy: -100.200 flat angles P-C4'-P energy: -76.595 tors. eta vs tors. theta energy: -125.643 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1409.134166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.134166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.506284 (E_RNA) where: Base-Base interactions energy: -963.561 where: short stacking energy: -377.701 Base-Backbone interact. energy: -2.624 local terms energy: -451.321210 where: bonds (distance) C4'-P energy: -93.721 bonds (distance) P-C4' energy: -77.961 flat angles C4'-P-C4' energy: -100.011 flat angles P-C4'-P energy: -66.191 tors. eta vs tors. theta energy: -113.437 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1392.285044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.285044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.926261 (E_RNA) where: Base-Base interactions energy: -965.286 where: short stacking energy: -402.320 Base-Backbone interact. energy: -1.551 local terms energy: -429.089297 where: bonds (distance) C4'-P energy: -77.105 bonds (distance) P-C4' energy: -88.724 flat angles C4'-P-C4' energy: -91.043 flat angles P-C4'-P energy: -63.657 tors. eta vs tors. theta energy: -108.561 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1306.682878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.682878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.419076 (E_RNA) where: Base-Base interactions energy: -926.615 where: short stacking energy: -365.139 Base-Backbone interact. energy: 0.440 local terms energy: -385.244033 where: bonds (distance) C4'-P energy: -75.192 bonds (distance) P-C4' energy: -82.510 flat angles C4'-P-C4' energy: -87.313 flat angles P-C4'-P energy: -54.058 tors. eta vs tors. theta energy: -86.171 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1238.850750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.850750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.510045 (E_RNA) where: Base-Base interactions energy: -856.970 where: short stacking energy: -339.651 Base-Backbone interact. energy: 2.420 local terms energy: -395.960374 where: bonds (distance) C4'-P energy: -70.529 bonds (distance) P-C4' energy: -94.048 flat angles C4'-P-C4' energy: -92.247 flat angles P-C4'-P energy: -58.250 tors. eta vs tors. theta energy: -80.887 Dist. restrs. and SS energy: 11.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1833.738581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.738581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.857178 (E_RNA) where: Base-Base interactions energy: -1256.547 where: short stacking energy: -520.154 Base-Backbone interact. energy: -3.785 local terms energy: -574.524517 where: bonds (distance) C4'-P energy: -104.795 bonds (distance) P-C4' energy: -119.689 flat angles C4'-P-C4' energy: -117.427 flat angles P-C4'-P energy: -76.594 tors. eta vs tors. theta energy: -156.019 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1776.452786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.452786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.355308 (E_RNA) where: Base-Base interactions energy: -1248.516 where: short stacking energy: -513.861 Base-Backbone interact. energy: 1.063 local terms energy: -531.902983 where: bonds (distance) C4'-P energy: -100.587 bonds (distance) P-C4' energy: -97.108 flat angles C4'-P-C4' energy: -100.235 flat angles P-C4'-P energy: -83.995 tors. eta vs tors. theta energy: -149.979 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1726.141126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.141126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.146128 (E_RNA) where: Base-Base interactions energy: -1219.337 where: short stacking energy: -503.173 Base-Backbone interact. energy: -2.489 local terms energy: -506.320101 where: bonds (distance) C4'-P energy: -83.808 bonds (distance) P-C4' energy: -104.790 flat angles C4'-P-C4' energy: -104.444 flat angles P-C4'-P energy: -76.384 tors. eta vs tors. theta energy: -136.894 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1665.845734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.845734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.895606 (E_RNA) where: Base-Base interactions energy: -1165.982 where: short stacking energy: -469.583 Base-Backbone interact. energy: -3.455 local terms energy: -504.458853 where: bonds (distance) C4'-P energy: -96.378 bonds (distance) P-C4' energy: -97.944 flat angles C4'-P-C4' energy: -108.408 flat angles P-C4'-P energy: -67.448 tors. eta vs tors. theta energy: -134.280 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1604.556769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.556769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.128966 (E_RNA) where: Base-Base interactions energy: -1132.397 where: short stacking energy: -465.905 Base-Backbone interact. energy: -0.857 local terms energy: -473.875502 where: bonds (distance) C4'-P energy: -84.750 bonds (distance) P-C4' energy: -79.909 flat angles C4'-P-C4' energy: -103.461 flat angles P-C4'-P energy: -70.443 tors. eta vs tors. theta energy: -135.311 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1513.679233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.679233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.616800 (E_RNA) where: Base-Base interactions energy: -1051.623 where: short stacking energy: -437.597 Base-Backbone interact. energy: -1.045 local terms energy: -463.949253 where: bonds (distance) C4'-P energy: -80.114 bonds (distance) P-C4' energy: -83.460 flat angles C4'-P-C4' energy: -111.633 flat angles P-C4'-P energy: -60.222 tors. eta vs tors. theta energy: -128.520 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1430.037560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.037560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.477114 (E_RNA) where: Base-Base interactions energy: -995.257 where: short stacking energy: -412.240 Base-Backbone interact. energy: -3.384 local terms energy: -441.835907 where: bonds (distance) C4'-P energy: -82.208 bonds (distance) P-C4' energy: -91.066 flat angles C4'-P-C4' energy: -102.126 flat angles P-C4'-P energy: -51.282 tors. eta vs tors. theta energy: -115.154 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1408.357664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.357664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.293072 (E_RNA) where: Base-Base interactions energy: -989.927 where: short stacking energy: -396.253 Base-Backbone interact. energy: 1.863 local terms energy: -425.229598 where: bonds (distance) C4'-P energy: -81.881 bonds (distance) P-C4' energy: -90.706 flat angles C4'-P-C4' energy: -87.226 flat angles P-C4'-P energy: -56.729 tors. eta vs tors. theta energy: -108.687 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1293.463622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.463622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.060307 (E_RNA) where: Base-Base interactions energy: -910.107 where: short stacking energy: -347.579 Base-Backbone interact. energy: -3.669 local terms energy: -382.284753 where: bonds (distance) C4'-P energy: -76.191 bonds (distance) P-C4' energy: -86.329 flat angles C4'-P-C4' energy: -89.856 flat angles P-C4'-P energy: -53.145 tors. eta vs tors. theta energy: -76.763 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1186.635440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.635440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.732640 (E_RNA) where: Base-Base interactions energy: -846.889 where: short stacking energy: -329.462 Base-Backbone interact. energy: 1.166 local terms energy: -351.009780 where: bonds (distance) C4'-P energy: -75.808 bonds (distance) P-C4' energy: -89.144 flat angles C4'-P-C4' energy: -64.327 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1818.370697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.370697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.452324 (E_RNA) where: Base-Base interactions energy: -1260.551 where: short stacking energy: -520.832 Base-Backbone interact. energy: -1.097 local terms energy: -557.805032 where: bonds (distance) C4'-P energy: -104.858 bonds (distance) P-C4' energy: -112.529 flat angles C4'-P-C4' energy: -107.670 flat angles P-C4'-P energy: -74.324 tors. eta vs tors. theta energy: -158.424 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1797.125321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.125321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.233486 (E_RNA) where: Base-Base interactions energy: -1259.855 where: short stacking energy: -520.509 Base-Backbone interact. energy: 0.529 local terms energy: -539.907843 where: bonds (distance) C4'-P energy: -90.643 bonds (distance) P-C4' energy: -108.251 flat angles C4'-P-C4' energy: -115.805 flat angles P-C4'-P energy: -75.247 tors. eta vs tors. theta energy: -149.961 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1711.730381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.730381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.563916 (E_RNA) where: Base-Base interactions energy: -1181.782 where: short stacking energy: -485.735 Base-Backbone interact. energy: 0.744 local terms energy: -531.525797 where: bonds (distance) C4'-P energy: -101.935 bonds (distance) P-C4' energy: -99.977 flat angles C4'-P-C4' energy: -107.385 flat angles P-C4'-P energy: -73.150 tors. eta vs tors. theta energy: -149.079 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1660.526756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.526756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.809368 (E_RNA) where: Base-Base interactions energy: -1181.087 where: short stacking energy: -483.609 Base-Backbone interact. energy: -0.800 local terms energy: -485.922851 where: bonds (distance) C4'-P energy: -89.645 bonds (distance) P-C4' energy: -87.112 flat angles C4'-P-C4' energy: -103.470 flat angles P-C4'-P energy: -76.827 tors. eta vs tors. theta energy: -128.869 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1609.704213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.704213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.443778 (E_RNA) where: Base-Base interactions energy: -1097.191 where: short stacking energy: -464.550 Base-Backbone interact. energy: -2.483 local terms energy: -511.769495 where: bonds (distance) C4'-P energy: -80.615 bonds (distance) P-C4' energy: -107.586 flat angles C4'-P-C4' energy: -101.813 flat angles P-C4'-P energy: -91.161 tors. eta vs tors. theta energy: -130.594 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1500.419732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.419732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.261960 (E_RNA) where: Base-Base interactions energy: -1030.901 where: short stacking energy: -426.927 Base-Backbone interact. energy: -2.328 local terms energy: -471.033056 where: bonds (distance) C4'-P energy: -94.033 bonds (distance) P-C4' energy: -91.871 flat angles C4'-P-C4' energy: -104.891 flat angles P-C4'-P energy: -61.471 tors. eta vs tors. theta energy: -118.767 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1448.327673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.327673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.001328 (E_RNA) where: Base-Base interactions energy: -1000.901 where: short stacking energy: -403.084 Base-Backbone interact. energy: -1.754 local terms energy: -454.346079 where: bonds (distance) C4'-P energy: -82.995 bonds (distance) P-C4' energy: -93.187 flat angles C4'-P-C4' energy: -104.578 flat angles P-C4'-P energy: -59.959 tors. eta vs tors. theta energy: -113.626 Dist. restrs. and SS energy: 8.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1421.024789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.024789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.570623 (E_RNA) where: Base-Base interactions energy: -974.093 where: short stacking energy: -398.485 Base-Backbone interact. energy: -4.007 local terms energy: -447.470944 where: bonds (distance) C4'-P energy: -92.161 bonds (distance) P-C4' energy: -89.971 flat angles C4'-P-C4' energy: -95.406 flat angles P-C4'-P energy: -52.077 tors. eta vs tors. theta energy: -117.856 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1295.892997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.892997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.775938 (E_RNA) where: Base-Base interactions energy: -915.738 where: short stacking energy: -374.008 Base-Backbone interact. energy: 0.395 local terms energy: -384.433488 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -80.757 flat angles C4'-P-C4' energy: -98.001 flat angles P-C4'-P energy: -55.579 tors. eta vs tors. theta energy: -91.567 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1215.540675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.540675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.634409 (E_RNA) where: Base-Base interactions energy: -840.135 where: short stacking energy: -320.885 Base-Backbone interact. energy: -0.264 local terms energy: -385.235378 where: bonds (distance) C4'-P energy: -80.681 bonds (distance) P-C4' energy: -78.937 flat angles C4'-P-C4' energy: -81.125 flat angles P-C4'-P energy: -58.248 tors. eta vs tors. theta energy: -86.244 Dist. restrs. and SS energy: 10.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1835.145810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.145810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.978019 (E_RNA) where: Base-Base interactions energy: -1295.043 where: short stacking energy: -508.244 Base-Backbone interact. energy: -0.952 local terms energy: -540.982897 where: bonds (distance) C4'-P energy: -101.371 bonds (distance) P-C4' energy: -103.850 flat angles C4'-P-C4' energy: -121.048 flat angles P-C4'-P energy: -69.835 tors. eta vs tors. theta energy: -144.880 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1764.165010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.165010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.304733 (E_RNA) where: Base-Base interactions energy: -1232.093 where: short stacking energy: -502.556 Base-Backbone interact. energy: -1.323 local terms energy: -531.888070 where: bonds (distance) C4'-P energy: -90.606 bonds (distance) P-C4' energy: -98.404 flat angles C4'-P-C4' energy: -118.490 flat angles P-C4'-P energy: -78.643 tors. eta vs tors. theta energy: -145.744 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1713.795793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.795793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.277388 (E_RNA) where: Base-Base interactions energy: -1193.558 where: short stacking energy: -497.252 Base-Backbone interact. energy: 0.111 local terms energy: -527.829546 where: bonds (distance) C4'-P energy: -98.270 bonds (distance) P-C4' energy: -110.928 flat angles C4'-P-C4' energy: -116.317 flat angles P-C4'-P energy: -62.874 tors. eta vs tors. theta energy: -139.441 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1702.980804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.980804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.579143 (E_RNA) where: Base-Base interactions energy: -1176.849 where: short stacking energy: -480.332 Base-Backbone interact. energy: 5.164 local terms energy: -532.893436 where: bonds (distance) C4'-P energy: -100.893 bonds (distance) P-C4' energy: -107.391 flat angles C4'-P-C4' energy: -99.825 flat angles P-C4'-P energy: -77.944 tors. eta vs tors. theta energy: -146.840 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1631.208867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.208867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.104336 (E_RNA) where: Base-Base interactions energy: -1121.030 where: short stacking energy: -482.382 Base-Backbone interact. energy: -3.196 local terms energy: -507.878308 where: bonds (distance) C4'-P energy: -90.814 bonds (distance) P-C4' energy: -86.177 flat angles C4'-P-C4' energy: -109.218 flat angles P-C4'-P energy: -80.994 tors. eta vs tors. theta energy: -140.674 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1487.896186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.896186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.577745 (E_RNA) where: Base-Base interactions energy: -1018.978 where: short stacking energy: -415.640 Base-Backbone interact. energy: -1.183 local terms energy: -470.417040 where: bonds (distance) C4'-P energy: -89.143 bonds (distance) P-C4' energy: -94.302 flat angles C4'-P-C4' energy: -106.816 flat angles P-C4'-P energy: -67.446 tors. eta vs tors. theta energy: -112.710 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1439.459668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.459668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.587364 (E_RNA) where: Base-Base interactions energy: -1003.770 where: short stacking energy: -419.164 Base-Backbone interact. energy: -1.850 local terms energy: -439.966772 where: bonds (distance) C4'-P energy: -83.078 bonds (distance) P-C4' energy: -89.953 flat angles C4'-P-C4' energy: -95.940 flat angles P-C4'-P energy: -64.308 tors. eta vs tors. theta energy: -106.688 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1423.563185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.563185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.104450 (E_RNA) where: Base-Base interactions energy: -995.410 where: short stacking energy: -414.688 Base-Backbone interact. energy: -1.907 local terms energy: -433.787606 where: bonds (distance) C4'-P energy: -93.463 bonds (distance) P-C4' energy: -88.812 flat angles C4'-P-C4' energy: -80.947 flat angles P-C4'-P energy: -58.390 tors. eta vs tors. theta energy: -112.176 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1232.959266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.959266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.430963 (E_RNA) where: Base-Base interactions energy: -873.904 where: short stacking energy: -339.645 Base-Backbone interact. energy: 2.768 local terms energy: -367.295078 where: bonds (distance) C4'-P energy: -82.517 bonds (distance) P-C4' energy: -85.852 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -58.218 tors. eta vs tors. theta energy: -76.219 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1179.279795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.279795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.904757 (E_RNA) where: Base-Base interactions energy: -811.356 where: short stacking energy: -331.238 Base-Backbone interact. energy: -0.773 local terms energy: -386.775265 where: bonds (distance) C4'-P energy: -85.601 bonds (distance) P-C4' energy: -97.993 flat angles C4'-P-C4' energy: -91.060 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -75.088 Dist. restrs. and SS energy: 19.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1808.647684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.647684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.615902 (E_RNA) where: Base-Base interactions energy: -1268.283 where: short stacking energy: -512.970 Base-Backbone interact. energy: -1.025 local terms energy: -542.308746 where: bonds (distance) C4'-P energy: -95.735 bonds (distance) P-C4' energy: -108.439 flat angles C4'-P-C4' energy: -118.898 flat angles P-C4'-P energy: -75.473 tors. eta vs tors. theta energy: -143.764 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1765.956422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.956422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.759681 (E_RNA) where: Base-Base interactions energy: -1227.715 where: short stacking energy: -494.660 Base-Backbone interact. energy: -1.366 local terms energy: -538.679362 where: bonds (distance) C4'-P energy: -93.364 bonds (distance) P-C4' energy: -106.536 flat angles C4'-P-C4' energy: -115.170 flat angles P-C4'-P energy: -80.369 tors. eta vs tors. theta energy: -143.241 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1714.642106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.642106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.994200 (E_RNA) where: Base-Base interactions energy: -1187.067 where: short stacking energy: -489.342 Base-Backbone interact. energy: -1.188 local terms energy: -532.738698 where: bonds (distance) C4'-P energy: -87.170 bonds (distance) P-C4' energy: -110.377 flat angles C4'-P-C4' energy: -114.549 flat angles P-C4'-P energy: -78.987 tors. eta vs tors. theta energy: -141.655 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1656.619599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.619599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.655477 (E_RNA) where: Base-Base interactions energy: -1160.501 where: short stacking energy: -478.980 Base-Backbone interact. energy: -4.550 local terms energy: -493.605155 where: bonds (distance) C4'-P energy: -87.384 bonds (distance) P-C4' energy: -98.816 flat angles C4'-P-C4' energy: -112.132 flat angles P-C4'-P energy: -64.843 tors. eta vs tors. theta energy: -130.430 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1601.749020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.749020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.743460 (E_RNA) where: Base-Base interactions energy: -1120.518 where: short stacking energy: -469.617 Base-Backbone interact. energy: 3.334 local terms energy: -486.559893 where: bonds (distance) C4'-P energy: -88.433 bonds (distance) P-C4' energy: -66.986 flat angles C4'-P-C4' energy: -112.358 flat angles P-C4'-P energy: -78.649 tors. eta vs tors. theta energy: -140.135 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1505.033987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.033987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.488517 (E_RNA) where: Base-Base interactions energy: -1045.572 where: short stacking energy: -420.639 Base-Backbone interact. energy: -0.395 local terms energy: -462.521253 where: bonds (distance) C4'-P energy: -92.650 bonds (distance) P-C4' energy: -88.001 flat angles C4'-P-C4' energy: -107.730 flat angles P-C4'-P energy: -50.966 tors. eta vs tors. theta energy: -123.174 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1482.035086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.035086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.339026 (E_RNA) where: Base-Base interactions energy: -1031.299 where: short stacking energy: -430.383 Base-Backbone interact. energy: -2.600 local terms energy: -450.440120 where: bonds (distance) C4'-P energy: -91.405 bonds (distance) P-C4' energy: -83.211 flat angles C4'-P-C4' energy: -98.167 flat angles P-C4'-P energy: -64.072 tors. eta vs tors. theta energy: -113.585 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1426.631359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.631359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.740985 (E_RNA) where: Base-Base interactions energy: -972.937 where: short stacking energy: -394.001 Base-Backbone interact. energy: 3.240 local terms energy: -465.043670 where: bonds (distance) C4'-P energy: -94.716 bonds (distance) P-C4' energy: -105.539 flat angles C4'-P-C4' energy: -82.263 flat angles P-C4'-P energy: -70.509 tors. eta vs tors. theta energy: -112.017 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1285.826291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.826291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.899183 (E_RNA) where: Base-Base interactions energy: -918.709 where: short stacking energy: -345.531 Base-Backbone interact. energy: 3.714 local terms energy: -374.904576 where: bonds (distance) C4'-P energy: -84.219 bonds (distance) P-C4' energy: -76.976 flat angles C4'-P-C4' energy: -85.052 flat angles P-C4'-P energy: -46.573 tors. eta vs tors. theta energy: -82.085 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1165.713629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.713629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.005732 (E_RNA) where: Base-Base interactions energy: -832.838 where: short stacking energy: -334.730 Base-Backbone interact. energy: 0.657 local terms energy: -356.825206 where: bonds (distance) C4'-P energy: -65.471 bonds (distance) P-C4' energy: -81.185 flat angles C4'-P-C4' energy: -85.462 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -78.205 Dist. restrs. and SS energy: 23.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1801.489493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.489493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.521907 (E_RNA) where: Base-Base interactions energy: -1285.967 where: short stacking energy: -504.910 Base-Backbone interact. energy: 0.682 local terms energy: -518.236949 where: bonds (distance) C4'-P energy: -97.814 bonds (distance) P-C4' energy: -87.497 flat angles C4'-P-C4' energy: -119.885 flat angles P-C4'-P energy: -66.812 tors. eta vs tors. theta energy: -146.229 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1779.600805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.600805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.724629 (E_RNA) where: Base-Base interactions energy: -1233.020 where: short stacking energy: -505.950 Base-Backbone interact. energy: -2.404 local terms energy: -546.300822 where: bonds (distance) C4'-P energy: -104.112 bonds (distance) P-C4' energy: -110.431 flat angles C4'-P-C4' energy: -111.260 flat angles P-C4'-P energy: -75.676 tors. eta vs tors. theta energy: -144.823 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1721.851613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.851613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.385311 (E_RNA) where: Base-Base interactions energy: -1225.631 where: short stacking energy: -507.469 Base-Backbone interact. energy: -0.962 local terms energy: -502.792151 where: bonds (distance) C4'-P energy: -89.214 bonds (distance) P-C4' energy: -87.765 flat angles C4'-P-C4' energy: -116.570 flat angles P-C4'-P energy: -58.067 tors. eta vs tors. theta energy: -151.176 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1665.397746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.397746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.056891 (E_RNA) where: Base-Base interactions energy: -1164.435 where: short stacking energy: -477.945 Base-Backbone interact. energy: 0.314 local terms energy: -502.935971 where: bonds (distance) C4'-P energy: -94.195 bonds (distance) P-C4' energy: -98.001 flat angles C4'-P-C4' energy: -104.087 flat angles P-C4'-P energy: -69.614 tors. eta vs tors. theta energy: -137.038 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1597.280939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.280939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.597368 (E_RNA) where: Base-Base interactions energy: -1095.680 where: short stacking energy: -469.434 Base-Backbone interact. energy: -0.389 local terms energy: -502.529136 where: bonds (distance) C4'-P energy: -100.399 bonds (distance) P-C4' energy: -98.063 flat angles C4'-P-C4' energy: -100.290 flat angles P-C4'-P energy: -65.019 tors. eta vs tors. theta energy: -138.759 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1446.080395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.080395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.695816 (E_RNA) where: Base-Base interactions energy: -1010.231 where: short stacking energy: -421.096 Base-Backbone interact. energy: -2.909 local terms energy: -435.555399 where: bonds (distance) C4'-P energy: -80.786 bonds (distance) P-C4' energy: -78.475 flat angles C4'-P-C4' energy: -99.030 flat angles P-C4'-P energy: -58.114 tors. eta vs tors. theta energy: -119.151 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1487.546461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.546461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.194196 (E_RNA) where: Base-Base interactions energy: -1014.025 where: short stacking energy: -406.212 Base-Backbone interact. energy: 5.212 local terms energy: -484.381342 where: bonds (distance) C4'-P energy: -88.260 bonds (distance) P-C4' energy: -100.182 flat angles C4'-P-C4' energy: -103.046 flat angles P-C4'-P energy: -75.253 tors. eta vs tors. theta energy: -117.640 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1426.613693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.613693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.192896 (E_RNA) where: Base-Base interactions energy: -999.692 where: short stacking energy: -389.100 Base-Backbone interact. energy: -1.420 local terms energy: -427.080897 where: bonds (distance) C4'-P energy: -71.296 bonds (distance) P-C4' energy: -102.867 flat angles C4'-P-C4' energy: -90.302 flat angles P-C4'-P energy: -53.699 tors. eta vs tors. theta energy: -108.917 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1308.583056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.583056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.315437 (E_RNA) where: Base-Base interactions energy: -928.183 where: short stacking energy: -350.691 Base-Backbone interact. energy: -2.038 local terms energy: -383.094358 where: bonds (distance) C4'-P energy: -89.181 bonds (distance) P-C4' energy: -73.705 flat angles C4'-P-C4' energy: -85.313 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -89.572 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1160.620148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.620148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.482653 (E_RNA) where: Base-Base interactions energy: -794.390 where: short stacking energy: -308.731 Base-Backbone interact. energy: 1.308 local terms energy: -387.400690 where: bonds (distance) C4'-P energy: -83.899 bonds (distance) P-C4' energy: -80.090 flat angles C4'-P-C4' energy: -78.484 flat angles P-C4'-P energy: -63.119 tors. eta vs tors. theta energy: -81.808 Dist. restrs. and SS energy: 19.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1833.149710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.149710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.882290 (E_RNA) where: Base-Base interactions energy: -1274.802 where: short stacking energy: -529.122 Base-Backbone interact. energy: 0.184 local terms energy: -561.264507 where: bonds (distance) C4'-P energy: -104.523 bonds (distance) P-C4' energy: -105.238 flat angles C4'-P-C4' energy: -114.207 flat angles P-C4'-P energy: -85.742 tors. eta vs tors. theta energy: -151.555 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1769.771288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.771288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.518896 (E_RNA) where: Base-Base interactions energy: -1244.704 where: short stacking energy: -519.238 Base-Backbone interact. energy: 1.525 local terms energy: -529.339855 where: bonds (distance) C4'-P energy: -84.522 bonds (distance) P-C4' energy: -92.223 flat angles C4'-P-C4' energy: -121.247 flat angles P-C4'-P energy: -77.633 tors. eta vs tors. theta energy: -153.716 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1719.262105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.262105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.160954 (E_RNA) where: Base-Base interactions energy: -1182.538 where: short stacking energy: -496.236 Base-Backbone interact. energy: 1.222 local terms energy: -545.844940 where: bonds (distance) C4'-P energy: -101.475 bonds (distance) P-C4' energy: -109.632 flat angles C4'-P-C4' energy: -114.599 flat angles P-C4'-P energy: -77.357 tors. eta vs tors. theta energy: -142.782 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1640.124629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.124629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.683126 (E_RNA) where: Base-Base interactions energy: -1129.784 where: short stacking energy: -471.667 Base-Backbone interact. energy: -2.308 local terms energy: -509.591086 where: bonds (distance) C4'-P energy: -99.697 bonds (distance) P-C4' energy: -91.068 flat angles C4'-P-C4' energy: -111.123 flat angles P-C4'-P energy: -69.946 tors. eta vs tors. theta energy: -137.757 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1595.246105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.246105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.611043 (E_RNA) where: Base-Base interactions energy: -1108.672 where: short stacking energy: -457.513 Base-Backbone interact. energy: 1.077 local terms energy: -489.016177 where: bonds (distance) C4'-P energy: -103.543 bonds (distance) P-C4' energy: -95.608 flat angles C4'-P-C4' energy: -95.895 flat angles P-C4'-P energy: -58.911 tors. eta vs tors. theta energy: -135.058 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1479.378768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.378768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.615576 (E_RNA) where: Base-Base interactions energy: -1047.532 where: short stacking energy: -431.035 Base-Backbone interact. energy: 2.505 local terms energy: -443.588166 where: bonds (distance) C4'-P energy: -63.566 bonds (distance) P-C4' energy: -82.400 flat angles C4'-P-C4' energy: -113.759 flat angles P-C4'-P energy: -62.768 tors. eta vs tors. theta energy: -121.096 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1428.201860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.201860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.217801 (E_RNA) where: Base-Base interactions energy: -966.293 where: short stacking energy: -404.521 Base-Backbone interact. energy: -2.086 local terms energy: -462.839069 where: bonds (distance) C4'-P energy: -93.078 bonds (distance) P-C4' energy: -98.316 flat angles C4'-P-C4' energy: -84.651 flat angles P-C4'-P energy: -74.326 tors. eta vs tors. theta energy: -112.469 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1420.776810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.776810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.131051 (E_RNA) where: Base-Base interactions energy: -1003.784 where: short stacking energy: -393.801 Base-Backbone interact. energy: -1.928 local terms energy: -423.419708 where: bonds (distance) C4'-P energy: -77.797 bonds (distance) P-C4' energy: -89.918 flat angles C4'-P-C4' energy: -84.418 flat angles P-C4'-P energy: -58.363 tors. eta vs tors. theta energy: -112.923 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1268.941971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.941971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.233228 (E_RNA) where: Base-Base interactions energy: -895.383 where: short stacking energy: -340.829 Base-Backbone interact. energy: 3.336 local terms energy: -383.185713 where: bonds (distance) C4'-P energy: -89.968 bonds (distance) P-C4' energy: -93.805 flat angles C4'-P-C4' energy: -79.545 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -74.225 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1205.611737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.611737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.450864 (E_RNA) where: Base-Base interactions energy: -861.782 where: short stacking energy: -332.959 Base-Backbone interact. energy: 1.647 local terms energy: -350.315860 where: bonds (distance) C4'-P energy: -86.199 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -76.247 flat angles P-C4'-P energy: -53.142 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1838.077418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.077418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.415242 (E_RNA) where: Base-Base interactions energy: -1270.346 where: short stacking energy: -523.343 Base-Backbone interact. energy: -1.541 local terms energy: -567.528458 where: bonds (distance) C4'-P energy: -106.429 bonds (distance) P-C4' energy: -106.721 flat angles C4'-P-C4' energy: -117.276 flat angles P-C4'-P energy: -76.816 tors. eta vs tors. theta energy: -160.286 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1764.897797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.897797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.812840 (E_RNA) where: Base-Base interactions energy: -1236.944 where: short stacking energy: -511.237 Base-Backbone interact. energy: -0.348 local terms energy: -529.520907 where: bonds (distance) C4'-P energy: -97.290 bonds (distance) P-C4' energy: -112.879 flat angles C4'-P-C4' energy: -105.744 flat angles P-C4'-P energy: -72.590 tors. eta vs tors. theta energy: -141.017 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1718.975004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.975004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.424741 (E_RNA) where: Base-Base interactions energy: -1206.191 where: short stacking energy: -515.227 Base-Backbone interact. energy: -2.458 local terms energy: -518.775697 where: bonds (distance) C4'-P energy: -108.642 bonds (distance) P-C4' energy: -97.343 flat angles C4'-P-C4' energy: -106.536 flat angles P-C4'-P energy: -61.860 tors. eta vs tors. theta energy: -144.395 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1636.658967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.658967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.149120 (E_RNA) where: Base-Base interactions energy: -1150.373 where: short stacking energy: -474.445 Base-Backbone interact. energy: -0.588 local terms energy: -488.187443 where: bonds (distance) C4'-P energy: -88.152 bonds (distance) P-C4' energy: -88.406 flat angles C4'-P-C4' energy: -103.382 flat angles P-C4'-P energy: -73.549 tors. eta vs tors. theta energy: -134.698 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1567.000599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.000599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.462500 (E_RNA) where: Base-Base interactions energy: -1077.241 where: short stacking energy: -430.500 Base-Backbone interact. energy: 1.483 local terms energy: -492.704753 where: bonds (distance) C4'-P energy: -82.015 bonds (distance) P-C4' energy: -95.323 flat angles C4'-P-C4' energy: -98.902 flat angles P-C4'-P energy: -86.463 tors. eta vs tors. theta energy: -130.003 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1511.526414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.526414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.495852 (E_RNA) where: Base-Base interactions energy: -1047.068 where: short stacking energy: -428.547 Base-Backbone interact. energy: -4.194 local terms energy: -467.233245 where: bonds (distance) C4'-P energy: -88.685 bonds (distance) P-C4' energy: -94.491 flat angles C4'-P-C4' energy: -100.997 flat angles P-C4'-P energy: -67.528 tors. eta vs tors. theta energy: -115.532 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1428.880041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.880041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.866893 (E_RNA) where: Base-Base interactions energy: -1000.192 where: short stacking energy: -408.868 Base-Backbone interact. energy: -2.901 local terms energy: -427.773636 where: bonds (distance) C4'-P energy: -80.224 bonds (distance) P-C4' energy: -86.957 flat angles C4'-P-C4' energy: -92.981 flat angles P-C4'-P energy: -55.351 tors. eta vs tors. theta energy: -112.261 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1417.359636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.359636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.230563 (E_RNA) where: Base-Base interactions energy: -1002.358 where: short stacking energy: -420.913 Base-Backbone interact. energy: 0.248 local terms energy: -419.121192 where: bonds (distance) C4'-P energy: -71.660 bonds (distance) P-C4' energy: -68.036 flat angles C4'-P-C4' energy: -100.960 flat angles P-C4'-P energy: -67.826 tors. eta vs tors. theta energy: -110.639 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1241.842490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.842490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.572109 (E_RNA) where: Base-Base interactions energy: -864.522 where: short stacking energy: -338.409 Base-Backbone interact. energy: 0.211 local terms energy: -386.260816 where: bonds (distance) C4'-P energy: -64.025 bonds (distance) P-C4' energy: -88.228 flat angles C4'-P-C4' energy: -99.755 flat angles P-C4'-P energy: -57.054 tors. eta vs tors. theta energy: -77.199 Dist. restrs. and SS energy: 8.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1168.715815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.715815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.234976 (E_RNA) where: Base-Base interactions energy: -854.778 where: short stacking energy: -333.330 Base-Backbone interact. energy: 8.695 local terms energy: -331.152265 where: bonds (distance) C4'-P energy: -69.986 bonds (distance) P-C4' energy: -65.593 flat angles C4'-P-C4' energy: -71.684 flat angles P-C4'-P energy: -54.967 tors. eta vs tors. theta energy: -68.923 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1829.769588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.769588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.566641 (E_RNA) where: Base-Base interactions energy: -1283.269 where: short stacking energy: -557.898 Base-Backbone interact. energy: 1.005 local terms energy: -553.302747 where: bonds (distance) C4'-P energy: -110.867 bonds (distance) P-C4' energy: -89.656 flat angles C4'-P-C4' energy: -116.956 flat angles P-C4'-P energy: -77.767 tors. eta vs tors. theta energy: -158.057 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1760.746971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.746971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.584674 (E_RNA) where: Base-Base interactions energy: -1240.461 where: short stacking energy: -473.376 Base-Backbone interact. energy: -0.414 local terms energy: -521.709956 where: bonds (distance) C4'-P energy: -90.153 bonds (distance) P-C4' energy: -94.780 flat angles C4'-P-C4' energy: -115.048 flat angles P-C4'-P energy: -76.843 tors. eta vs tors. theta energy: -144.886 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1724.522684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.522684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.852477 (E_RNA) where: Base-Base interactions energy: -1202.094 where: short stacking energy: -504.073 Base-Backbone interact. energy: -1.577 local terms energy: -527.181579 where: bonds (distance) C4'-P energy: -100.257 bonds (distance) P-C4' energy: -96.665 flat angles C4'-P-C4' energy: -112.366 flat angles P-C4'-P energy: -67.624 tors. eta vs tors. theta energy: -150.269 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1677.002737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.002737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.964288 (E_RNA) where: Base-Base interactions energy: -1157.166 where: short stacking energy: -479.703 Base-Backbone interact. energy: -2.602 local terms energy: -519.197051 where: bonds (distance) C4'-P energy: -93.806 bonds (distance) P-C4' energy: -101.056 flat angles C4'-P-C4' energy: -107.318 flat angles P-C4'-P energy: -80.474 tors. eta vs tors. theta energy: -136.542 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1610.268894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.268894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.036808 (E_RNA) where: Base-Base interactions energy: -1119.147 where: short stacking energy: -460.999 Base-Backbone interact. energy: 0.448 local terms energy: -493.337912 where: bonds (distance) C4'-P energy: -99.238 bonds (distance) P-C4' energy: -98.175 flat angles C4'-P-C4' energy: -98.944 flat angles P-C4'-P energy: -70.882 tors. eta vs tors. theta energy: -126.098 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1548.932524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.932524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.209040 (E_RNA) where: Base-Base interactions energy: -1075.525 where: short stacking energy: -461.421 Base-Backbone interact. energy: -1.490 local terms energy: -479.193243 where: bonds (distance) C4'-P energy: -89.750 bonds (distance) P-C4' energy: -91.755 flat angles C4'-P-C4' energy: -105.487 flat angles P-C4'-P energy: -63.519 tors. eta vs tors. theta energy: -128.682 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1484.331248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.331248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.803039 (E_RNA) where: Base-Base interactions energy: -1011.853 where: short stacking energy: -402.472 Base-Backbone interact. energy: -1.277 local terms energy: -477.673315 where: bonds (distance) C4'-P energy: -80.696 bonds (distance) P-C4' energy: -100.627 flat angles C4'-P-C4' energy: -105.083 flat angles P-C4'-P energy: -71.914 tors. eta vs tors. theta energy: -119.354 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1419.732640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.732640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.942549 (E_RNA) where: Base-Base interactions energy: -1002.252 where: short stacking energy: -383.711 Base-Backbone interact. energy: -0.638 local terms energy: -424.052911 where: bonds (distance) C4'-P energy: -74.453 bonds (distance) P-C4' energy: -84.675 flat angles C4'-P-C4' energy: -106.049 flat angles P-C4'-P energy: -46.581 tors. eta vs tors. theta energy: -112.296 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1248.296048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.296048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.977328 (E_RNA) where: Base-Base interactions energy: -870.960 where: short stacking energy: -355.597 Base-Backbone interact. energy: 0.860 local terms energy: -389.877664 where: bonds (distance) C4'-P energy: -84.474 bonds (distance) P-C4' energy: -78.093 flat angles C4'-P-C4' energy: -91.986 flat angles P-C4'-P energy: -56.619 tors. eta vs tors. theta energy: -78.705 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1187.849324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.849324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.136422 (E_RNA) where: Base-Base interactions energy: -827.421 where: short stacking energy: -308.467 Base-Backbone interact. energy: 2.704 local terms energy: -374.419140 where: bonds (distance) C4'-P energy: -74.414 bonds (distance) P-C4' energy: -88.390 flat angles C4'-P-C4' energy: -88.228 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: 11.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1781.757401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.757401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.898568 (E_RNA) where: Base-Base interactions energy: -1232.632 where: short stacking energy: -500.943 Base-Backbone interact. energy: -3.102 local terms energy: -548.164615 where: bonds (distance) C4'-P energy: -109.936 bonds (distance) P-C4' energy: -108.233 flat angles C4'-P-C4' energy: -113.784 flat angles P-C4'-P energy: -80.918 tors. eta vs tors. theta energy: -135.294 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1786.948214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.948214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.477077 (E_RNA) where: Base-Base interactions energy: -1237.515 where: short stacking energy: -515.192 Base-Backbone interact. energy: -0.678 local terms energy: -550.284127 where: bonds (distance) C4'-P energy: -90.270 bonds (distance) P-C4' energy: -111.403 flat angles C4'-P-C4' energy: -117.912 flat angles P-C4'-P energy: -73.412 tors. eta vs tors. theta energy: -157.287 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1722.638355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.638355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.739324 (E_RNA) where: Base-Base interactions energy: -1212.094 where: short stacking energy: -513.782 Base-Backbone interact. energy: 1.885 local terms energy: -519.530487 where: bonds (distance) C4'-P energy: -100.217 bonds (distance) P-C4' energy: -103.660 flat angles C4'-P-C4' energy: -112.353 flat angles P-C4'-P energy: -70.158 tors. eta vs tors. theta energy: -133.142 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1652.821273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.821273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.090773 (E_RNA) where: Base-Base interactions energy: -1146.217 where: short stacking energy: -478.218 Base-Backbone interact. energy: -1.946 local terms energy: -506.926864 where: bonds (distance) C4'-P energy: -91.788 bonds (distance) P-C4' energy: -88.080 flat angles C4'-P-C4' energy: -109.984 flat angles P-C4'-P energy: -77.523 tors. eta vs tors. theta energy: -139.552 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1559.064480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.064480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.564766 (E_RNA) where: Base-Base interactions energy: -1085.297 where: short stacking energy: -442.748 Base-Backbone interact. energy: 11.935 local terms energy: -497.202603 where: bonds (distance) C4'-P energy: -95.617 bonds (distance) P-C4' energy: -99.630 flat angles C4'-P-C4' energy: -102.496 flat angles P-C4'-P energy: -68.637 tors. eta vs tors. theta energy: -130.823 Dist. restrs. and SS energy: 11.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1597.312928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.312928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.831454 (E_RNA) where: Base-Base interactions energy: -1103.765 where: short stacking energy: -462.099 Base-Backbone interact. energy: -3.800 local terms energy: -491.266521 where: bonds (distance) C4'-P energy: -92.918 bonds (distance) P-C4' energy: -89.241 flat angles C4'-P-C4' energy: -112.037 flat angles P-C4'-P energy: -71.167 tors. eta vs tors. theta energy: -125.904 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1461.557836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.557836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.425236 (E_RNA) where: Base-Base interactions energy: -1035.050 where: short stacking energy: -403.135 Base-Backbone interact. energy: -3.742 local terms energy: -424.633290 where: bonds (distance) C4'-P energy: -89.401 bonds (distance) P-C4' energy: -77.118 flat angles C4'-P-C4' energy: -102.472 flat angles P-C4'-P energy: -52.797 tors. eta vs tors. theta energy: -102.846 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1397.386548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.386548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.199832 (E_RNA) where: Base-Base interactions energy: -960.505 where: short stacking energy: -385.063 Base-Backbone interact. energy: 3.551 local terms energy: -444.246317 where: bonds (distance) C4'-P energy: -78.825 bonds (distance) P-C4' energy: -98.900 flat angles C4'-P-C4' energy: -96.734 flat angles P-C4'-P energy: -66.257 tors. eta vs tors. theta energy: -103.530 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1270.455023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.455023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.747026 (E_RNA) where: Base-Base interactions energy: -896.878 where: short stacking energy: -348.922 Base-Backbone interact. energy: -0.489 local terms energy: -377.380077 where: bonds (distance) C4'-P energy: -84.422 bonds (distance) P-C4' energy: -73.493 flat angles C4'-P-C4' energy: -92.570 flat angles P-C4'-P energy: -51.049 tors. eta vs tors. theta energy: -75.846 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1131.234310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.234310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.774790 (E_RNA) where: Base-Base interactions energy: -807.518 where: short stacking energy: -293.658 Base-Backbone interact. energy: 4.687 local terms energy: -341.943351 where: bonds (distance) C4'-P energy: -89.505 bonds (distance) P-C4' energy: -85.111 flat angles C4'-P-C4' energy: -71.468 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -57.788 Dist. restrs. and SS energy: 13.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1814.383555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.383555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.941172 (E_RNA) where: Base-Base interactions energy: -1251.100 where: short stacking energy: -514.177 Base-Backbone interact. energy: -1.795 local terms energy: -563.046583 where: bonds (distance) C4'-P energy: -103.714 bonds (distance) P-C4' energy: -110.368 flat angles C4'-P-C4' energy: -126.406 flat angles P-C4'-P energy: -78.735 tors. eta vs tors. theta energy: -143.824 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1776.018321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.018321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.727025 (E_RNA) where: Base-Base interactions energy: -1231.637 where: short stacking energy: -523.201 Base-Backbone interact. energy: -4.436 local terms energy: -542.653767 where: bonds (distance) C4'-P energy: -93.086 bonds (distance) P-C4' energy: -105.892 flat angles C4'-P-C4' energy: -119.263 flat angles P-C4'-P energy: -72.852 tors. eta vs tors. theta energy: -151.561 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1745.009639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.009639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.211003 (E_RNA) where: Base-Base interactions energy: -1219.922 where: short stacking energy: -499.398 Base-Backbone interact. energy: -5.169 local terms energy: -526.120328 where: bonds (distance) C4'-P energy: -94.046 bonds (distance) P-C4' energy: -97.087 flat angles C4'-P-C4' energy: -111.524 flat angles P-C4'-P energy: -69.715 tors. eta vs tors. theta energy: -153.748 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1656.245227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.245227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.213820 (E_RNA) where: Base-Base interactions energy: -1151.014 where: short stacking energy: -488.665 Base-Backbone interact. energy: -2.598 local terms energy: -511.601443 where: bonds (distance) C4'-P energy: -92.012 bonds (distance) P-C4' energy: -96.000 flat angles C4'-P-C4' energy: -104.450 flat angles P-C4'-P energy: -76.065 tors. eta vs tors. theta energy: -143.074 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1595.039098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.039098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.285712 (E_RNA) where: Base-Base interactions energy: -1094.127 where: short stacking energy: -442.958 Base-Backbone interact. energy: -0.169 local terms energy: -502.989515 where: bonds (distance) C4'-P energy: -106.589 bonds (distance) P-C4' energy: -87.028 flat angles C4'-P-C4' energy: -112.053 flat angles P-C4'-P energy: -58.445 tors. eta vs tors. theta energy: -138.874 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1567.276668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.276668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.752102 (E_RNA) where: Base-Base interactions energy: -1070.900 where: short stacking energy: -448.571 Base-Backbone interact. energy: -0.827 local terms energy: -497.025109 where: bonds (distance) C4'-P energy: -78.708 bonds (distance) P-C4' energy: -103.513 flat angles C4'-P-C4' energy: -111.780 flat angles P-C4'-P energy: -68.218 tors. eta vs tors. theta energy: -134.807 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1471.474367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.474367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.943678 (E_RNA) where: Base-Base interactions energy: -1010.426 where: short stacking energy: -406.684 Base-Backbone interact. energy: -2.041 local terms energy: -460.475983 where: bonds (distance) C4'-P energy: -77.409 bonds (distance) P-C4' energy: -96.079 flat angles C4'-P-C4' energy: -97.125 flat angles P-C4'-P energy: -67.111 tors. eta vs tors. theta energy: -122.752 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1361.308266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.308266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.862513 (E_RNA) where: Base-Base interactions energy: -903.291 where: short stacking energy: -376.400 Base-Backbone interact. energy: -1.077 local terms energy: -462.494541 where: bonds (distance) C4'-P energy: -84.494 bonds (distance) P-C4' energy: -93.977 flat angles C4'-P-C4' energy: -96.857 flat angles P-C4'-P energy: -69.502 tors. eta vs tors. theta energy: -117.663 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1261.488386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.488386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.608402 (E_RNA) where: Base-Base interactions energy: -871.946 where: short stacking energy: -315.521 Base-Backbone interact. energy: 6.138 local terms energy: -400.800771 where: bonds (distance) C4'-P energy: -86.217 bonds (distance) P-C4' energy: -89.171 flat angles C4'-P-C4' energy: -84.917 flat angles P-C4'-P energy: -58.067 tors. eta vs tors. theta energy: -82.429 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1150.439878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.439878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.599081 (E_RNA) where: Base-Base interactions energy: -851.624 where: short stacking energy: -314.165 Base-Backbone interact. energy: 16.883 local terms energy: -324.858497 where: bonds (distance) C4'-P energy: -75.016 bonds (distance) P-C4' energy: -67.381 flat angles C4'-P-C4' energy: -80.677 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -65.592 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1828.068668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.068668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.287914 (E_RNA) where: Base-Base interactions energy: -1260.835 where: short stacking energy: -528.193 Base-Backbone interact. energy: -3.983 local terms energy: -564.469963 where: bonds (distance) C4'-P energy: -111.045 bonds (distance) P-C4' energy: -100.860 flat angles C4'-P-C4' energy: -113.710 flat angles P-C4'-P energy: -75.669 tors. eta vs tors. theta energy: -163.185 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1739.357732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.357732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.274580 (E_RNA) where: Base-Base interactions energy: -1211.006 where: short stacking energy: -504.372 Base-Backbone interact. energy: 1.644 local terms energy: -531.912880 where: bonds (distance) C4'-P energy: -102.359 bonds (distance) P-C4' energy: -103.300 flat angles C4'-P-C4' energy: -115.842 flat angles P-C4'-P energy: -74.806 tors. eta vs tors. theta energy: -135.606 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1724.886336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.886336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.699039 (E_RNA) where: Base-Base interactions energy: -1204.366 where: short stacking energy: -509.306 Base-Backbone interact. energy: -0.108 local terms energy: -529.225436 where: bonds (distance) C4'-P energy: -93.551 bonds (distance) P-C4' energy: -97.372 flat angles C4'-P-C4' energy: -103.216 flat angles P-C4'-P energy: -83.310 tors. eta vs tors. theta energy: -151.776 Dist. restrs. and SS energy: 8.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1698.100850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.100850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.438175 (E_RNA) where: Base-Base interactions energy: -1184.677 where: short stacking energy: -506.221 Base-Backbone interact. energy: -1.712 local terms energy: -519.049372 where: bonds (distance) C4'-P energy: -98.969 bonds (distance) P-C4' energy: -93.987 flat angles C4'-P-C4' energy: -117.400 flat angles P-C4'-P energy: -64.208 tors. eta vs tors. theta energy: -144.485 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1584.389206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.389206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.395558 (E_RNA) where: Base-Base interactions energy: -1090.777 where: short stacking energy: -449.379 Base-Backbone interact. energy: -2.825 local terms energy: -491.793388 where: bonds (distance) C4'-P energy: -100.213 bonds (distance) P-C4' energy: -82.349 flat angles C4'-P-C4' energy: -112.178 flat angles P-C4'-P energy: -67.046 tors. eta vs tors. theta energy: -130.006 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1560.027142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.027142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.695313 (E_RNA) where: Base-Base interactions energy: -1073.736 where: short stacking energy: -461.870 Base-Backbone interact. energy: 2.539 local terms energy: -490.498111 where: bonds (distance) C4'-P energy: -84.131 bonds (distance) P-C4' energy: -91.908 flat angles C4'-P-C4' energy: -109.002 flat angles P-C4'-P energy: -73.098 tors. eta vs tors. theta energy: -132.359 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1457.674483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.674483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.038809 (E_RNA) where: Base-Base interactions energy: -996.394 where: short stacking energy: -389.541 Base-Backbone interact. energy: -4.828 local terms energy: -467.816940 where: bonds (distance) C4'-P energy: -99.838 bonds (distance) P-C4' energy: -85.910 flat angles C4'-P-C4' energy: -90.576 flat angles P-C4'-P energy: -77.623 tors. eta vs tors. theta energy: -113.869 Dist. restrs. and SS energy: 11.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1353.742662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.742662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.055003 (E_RNA) where: Base-Base interactions energy: -945.009 where: short stacking energy: -380.762 Base-Backbone interact. energy: 3.829 local terms energy: -420.874911 where: bonds (distance) C4'-P energy: -83.552 bonds (distance) P-C4' energy: -89.471 flat angles C4'-P-C4' energy: -96.608 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -104.202 Dist. restrs. and SS energy: 8.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1272.527288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.527288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.279724 (E_RNA) where: Base-Base interactions energy: -871.718 where: short stacking energy: -329.197 Base-Backbone interact. energy: -3.468 local terms energy: -401.092863 where: bonds (distance) C4'-P energy: -84.233 bonds (distance) P-C4' energy: -96.682 flat angles C4'-P-C4' energy: -76.152 flat angles P-C4'-P energy: -65.953 tors. eta vs tors. theta energy: -78.074 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1132.149431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.149431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.407942 (E_RNA) where: Base-Base interactions energy: -790.674 where: short stacking energy: -305.047 Base-Backbone interact. energy: 0.615 local terms energy: -356.348874 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -76.384 flat angles C4'-P-C4' energy: -89.257 flat angles P-C4'-P energy: -58.631 tors. eta vs tors. theta energy: -70.537 Dist. restrs. and SS energy: 14.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1801.545304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.545304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.528256 (E_RNA) where: Base-Base interactions energy: -1245.544 where: short stacking energy: -524.571 Base-Backbone interact. energy: 0.088 local terms energy: -557.072133 where: bonds (distance) C4'-P energy: -102.348 bonds (distance) P-C4' energy: -95.642 flat angles C4'-P-C4' energy: -120.540 flat angles P-C4'-P energy: -85.271 tors. eta vs tors. theta energy: -153.271 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1754.257420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.257420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.626965 (E_RNA) where: Base-Base interactions energy: -1218.586 where: short stacking energy: -473.573 Base-Backbone interact. energy: -0.776 local terms energy: -537.265195 where: bonds (distance) C4'-P energy: -92.689 bonds (distance) P-C4' energy: -99.699 flat angles C4'-P-C4' energy: -122.993 flat angles P-C4'-P energy: -75.784 tors. eta vs tors. theta energy: -146.100 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1733.239054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.239054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.834721 (E_RNA) where: Base-Base interactions energy: -1197.162 where: short stacking energy: -500.928 Base-Backbone interact. energy: 2.609 local terms energy: -546.281726 where: bonds (distance) C4'-P energy: -95.176 bonds (distance) P-C4' energy: -91.416 flat angles C4'-P-C4' energy: -120.444 flat angles P-C4'-P energy: -92.827 tors. eta vs tors. theta energy: -146.418 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1713.061882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.061882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.347680 (E_RNA) where: Base-Base interactions energy: -1185.589 where: short stacking energy: -495.230 Base-Backbone interact. energy: -1.441 local terms energy: -534.317205 where: bonds (distance) C4'-P energy: -85.435 bonds (distance) P-C4' energy: -91.638 flat angles C4'-P-C4' energy: -114.360 flat angles P-C4'-P energy: -87.955 tors. eta vs tors. theta energy: -154.930 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1599.735344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.735344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.110368 (E_RNA) where: Base-Base interactions energy: -1101.998 where: short stacking energy: -452.793 Base-Backbone interact. energy: -2.607 local terms energy: -496.505148 where: bonds (distance) C4'-P energy: -84.993 bonds (distance) P-C4' energy: -96.848 flat angles C4'-P-C4' energy: -101.887 flat angles P-C4'-P energy: -78.688 tors. eta vs tors. theta energy: -134.089 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1572.230542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.230542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.883917 (E_RNA) where: Base-Base interactions energy: -1057.142 where: short stacking energy: -456.348 Base-Backbone interact. energy: 4.076 local terms energy: -520.818534 where: bonds (distance) C4'-P energy: -89.435 bonds (distance) P-C4' energy: -94.887 flat angles C4'-P-C4' energy: -118.411 flat angles P-C4'-P energy: -77.110 tors. eta vs tors. theta energy: -140.976 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1451.086409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.086409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.423427 (E_RNA) where: Base-Base interactions energy: -1001.781 where: short stacking energy: -416.111 Base-Backbone interact. energy: -0.525 local terms energy: -460.118330 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -98.712 flat angles C4'-P-C4' energy: -106.940 flat angles P-C4'-P energy: -66.056 tors. eta vs tors. theta energy: -119.132 Dist. restrs. and SS energy: 11.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1400.983884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.983884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.978678 (E_RNA) where: Base-Base interactions energy: -985.085 where: short stacking energy: -400.882 Base-Backbone interact. energy: 5.132 local terms energy: -424.025296 where: bonds (distance) C4'-P energy: -83.558 bonds (distance) P-C4' energy: -77.781 flat angles C4'-P-C4' energy: -88.171 flat angles P-C4'-P energy: -59.639 tors. eta vs tors. theta energy: -114.876 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1287.026231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.026231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.590791 (E_RNA) where: Base-Base interactions energy: -868.461 where: short stacking energy: -336.265 Base-Backbone interact. energy: -1.882 local terms energy: -422.248339 where: bonds (distance) C4'-P energy: -85.915 bonds (distance) P-C4' energy: -97.286 flat angles C4'-P-C4' energy: -89.283 flat angles P-C4'-P energy: -68.762 tors. eta vs tors. theta energy: -81.002 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1148.658101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.658101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.987777 (E_RNA) where: Base-Base interactions energy: -811.576 where: short stacking energy: -315.143 Base-Backbone interact. energy: 5.133 local terms energy: -355.544969 where: bonds (distance) C4'-P energy: -74.127 bonds (distance) P-C4' energy: -81.274 flat angles C4'-P-C4' energy: -86.917 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -67.434 Dist. restrs. and SS energy: 13.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1792.167180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.167180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.619762 (E_RNA) where: Base-Base interactions energy: -1231.247 where: short stacking energy: -501.916 Base-Backbone interact. energy: 2.932 local terms energy: -564.304923 where: bonds (distance) C4'-P energy: -108.710 bonds (distance) P-C4' energy: -106.020 flat angles C4'-P-C4' energy: -120.961 flat angles P-C4'-P energy: -76.770 tors. eta vs tors. theta energy: -151.845 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1735.068072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.068072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.887959 (E_RNA) where: Base-Base interactions energy: -1195.226 where: short stacking energy: -484.046 Base-Backbone interact. energy: 4.395 local terms energy: -546.057027 where: bonds (distance) C4'-P energy: -101.465 bonds (distance) P-C4' energy: -105.199 flat angles C4'-P-C4' energy: -117.175 flat angles P-C4'-P energy: -79.061 tors. eta vs tors. theta energy: -143.157 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1754.037504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.037504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.460547 (E_RNA) where: Base-Base interactions energy: -1206.905 where: short stacking energy: -514.771 Base-Backbone interact. energy: -1.648 local terms energy: -551.907702 where: bonds (distance) C4'-P energy: -95.564 bonds (distance) P-C4' energy: -103.459 flat angles C4'-P-C4' energy: -113.943 flat angles P-C4'-P energy: -79.591 tors. eta vs tors. theta energy: -159.350 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1674.580857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.580857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.317689 (E_RNA) where: Base-Base interactions energy: -1180.887 where: short stacking energy: -504.149 Base-Backbone interact. energy: 2.534 local terms energy: -503.964174 where: bonds (distance) C4'-P energy: -89.889 bonds (distance) P-C4' energy: -93.185 flat angles C4'-P-C4' energy: -109.137 flat angles P-C4'-P energy: -70.645 tors. eta vs tors. theta energy: -141.108 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1602.599020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.599020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.977509 (E_RNA) where: Base-Base interactions energy: -1093.109 where: short stacking energy: -459.424 Base-Backbone interact. energy: -3.225 local terms energy: -507.643229 where: bonds (distance) C4'-P energy: -101.151 bonds (distance) P-C4' energy: -95.896 flat angles C4'-P-C4' energy: -109.965 flat angles P-C4'-P energy: -63.736 tors. eta vs tors. theta energy: -136.895 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1573.561550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.561550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.567096 (E_RNA) where: Base-Base interactions energy: -1074.937 where: short stacking energy: -455.642 Base-Backbone interact. energy: 0.970 local terms energy: -501.599864 where: bonds (distance) C4'-P energy: -92.190 bonds (distance) P-C4' energy: -82.919 flat angles C4'-P-C4' energy: -108.827 flat angles P-C4'-P energy: -74.617 tors. eta vs tors. theta energy: -143.047 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1397.925882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.925882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.269449 (E_RNA) where: Base-Base interactions energy: -982.853 where: short stacking energy: -404.076 Base-Backbone interact. energy: -3.630 local terms energy: -414.786118 where: bonds (distance) C4'-P energy: -69.376 bonds (distance) P-C4' energy: -80.823 flat angles C4'-P-C4' energy: -100.635 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -108.513 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1370.464573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.464573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.331461 (E_RNA) where: Base-Base interactions energy: -946.561 where: short stacking energy: -382.534 Base-Backbone interact. energy: 5.237 local terms energy: -432.007740 where: bonds (distance) C4'-P energy: -82.348 bonds (distance) P-C4' energy: -85.718 flat angles C4'-P-C4' energy: -107.419 flat angles P-C4'-P energy: -55.909 tors. eta vs tors. theta energy: -100.614 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1303.524873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.524873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.855288 (E_RNA) where: Base-Base interactions energy: -922.991 where: short stacking energy: -368.218 Base-Backbone interact. energy: 1.555 local terms energy: -393.419531 where: bonds (distance) C4'-P energy: -75.080 bonds (distance) P-C4' energy: -82.011 flat angles C4'-P-C4' energy: -92.272 flat angles P-C4'-P energy: -53.005 tors. eta vs tors. theta energy: -91.052 Dist. restrs. and SS energy: 11.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1171.677711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.677711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.881710 (E_RNA) where: Base-Base interactions energy: -793.772 where: short stacking energy: -334.446 Base-Backbone interact. energy: -5.098 local terms energy: -397.011842 where: bonds (distance) C4'-P energy: -85.978 bonds (distance) P-C4' energy: -79.690 flat angles C4'-P-C4' energy: -90.263 flat angles P-C4'-P energy: -63.479 tors. eta vs tors. theta energy: -77.602 Dist. restrs. and SS energy: 24.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1814.665201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.665201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.792825 (E_RNA) where: Base-Base interactions energy: -1279.246 where: short stacking energy: -540.467 Base-Backbone interact. energy: 0.850 local terms energy: -537.396721 where: bonds (distance) C4'-P energy: -100.258 bonds (distance) P-C4' energy: -100.291 flat angles C4'-P-C4' energy: -109.797 flat angles P-C4'-P energy: -76.982 tors. eta vs tors. theta energy: -150.070 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1770.300349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.300349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.203890 (E_RNA) where: Base-Base interactions energy: -1221.021 where: short stacking energy: -537.094 Base-Backbone interact. energy: -2.824 local terms energy: -553.359257 where: bonds (distance) C4'-P energy: -98.786 bonds (distance) P-C4' energy: -103.376 flat angles C4'-P-C4' energy: -113.245 flat angles P-C4'-P energy: -75.101 tors. eta vs tors. theta energy: -162.852 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1742.035118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.035118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.815250 (E_RNA) where: Base-Base interactions energy: -1217.538 where: short stacking energy: -480.936 Base-Backbone interact. energy: 6.032 local terms energy: -533.309369 where: bonds (distance) C4'-P energy: -100.182 bonds (distance) P-C4' energy: -100.050 flat angles C4'-P-C4' energy: -116.607 flat angles P-C4'-P energy: -69.542 tors. eta vs tors. theta energy: -146.929 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1640.796226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.796226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.964537 (E_RNA) where: Base-Base interactions energy: -1134.423 where: short stacking energy: -467.331 Base-Backbone interact. energy: -1.205 local terms energy: -506.336916 where: bonds (distance) C4'-P energy: -93.675 bonds (distance) P-C4' energy: -107.430 flat angles C4'-P-C4' energy: -105.034 flat angles P-C4'-P energy: -66.044 tors. eta vs tors. theta energy: -134.155 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1614.969070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.969070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.334057 (E_RNA) where: Base-Base interactions energy: -1105.304 where: short stacking energy: -461.902 Base-Backbone interact. energy: -1.152 local terms energy: -518.878655 where: bonds (distance) C4'-P energy: -97.013 bonds (distance) P-C4' energy: -101.440 flat angles C4'-P-C4' energy: -109.845 flat angles P-C4'-P energy: -73.923 tors. eta vs tors. theta energy: -136.657 Dist. restrs. and SS energy: 10.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1557.588047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.588047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.930948 (E_RNA) where: Base-Base interactions energy: -1074.170 where: short stacking energy: -456.193 Base-Backbone interact. energy: -3.757 local terms energy: -482.004130 where: bonds (distance) C4'-P energy: -89.851 bonds (distance) P-C4' energy: -106.131 flat angles C4'-P-C4' energy: -97.475 flat angles P-C4'-P energy: -56.985 tors. eta vs tors. theta energy: -131.562 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1432.942278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.942278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.001104 (E_RNA) where: Base-Base interactions energy: -996.115 where: short stacking energy: -410.597 Base-Backbone interact. energy: 2.352 local terms energy: -442.237803 where: bonds (distance) C4'-P energy: -66.956 bonds (distance) P-C4' energy: -97.114 flat angles C4'-P-C4' energy: -118.242 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -113.966 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1315.555046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.555046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.046157 (E_RNA) where: Base-Base interactions energy: -890.766 where: short stacking energy: -354.818 Base-Backbone interact. energy: -0.194 local terms energy: -427.085457 where: bonds (distance) C4'-P energy: -104.257 bonds (distance) P-C4' energy: -77.829 flat angles C4'-P-C4' energy: -93.270 flat angles P-C4'-P energy: -65.864 tors. eta vs tors. theta energy: -85.866 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1359.976446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.976446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.681567 (E_RNA) where: Base-Base interactions energy: -964.021 where: short stacking energy: -380.033 Base-Backbone interact. energy: -2.540 local terms energy: -397.121111 where: bonds (distance) C4'-P energy: -76.003 bonds (distance) P-C4' energy: -73.499 flat angles C4'-P-C4' energy: -97.476 flat angles P-C4'-P energy: -55.057 tors. eta vs tors. theta energy: -95.085 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1152.345575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.345575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.543931 (E_RNA) where: Base-Base interactions energy: -812.909 where: short stacking energy: -307.068 Base-Backbone interact. energy: -0.004 local terms energy: -352.630425 where: bonds (distance) C4'-P energy: -77.811 bonds (distance) P-C4' energy: -83.373 flat angles C4'-P-C4' energy: -66.465 flat angles P-C4'-P energy: -46.942 tors. eta vs tors. theta energy: -78.039 Dist. restrs. and SS energy: 13.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1829.019486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.019486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.362461 (E_RNA) where: Base-Base interactions energy: -1272.351 where: short stacking energy: -540.401 Base-Backbone interact. energy: -1.968 local terms energy: -556.042845 where: bonds (distance) C4'-P energy: -100.569 bonds (distance) P-C4' energy: -111.229 flat angles C4'-P-C4' energy: -113.795 flat angles P-C4'-P energy: -72.495 tors. eta vs tors. theta energy: -157.954 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1758.402347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.402347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.244016 (E_RNA) where: Base-Base interactions energy: -1235.851 where: short stacking energy: -516.772 Base-Backbone interact. energy: 0.229 local terms energy: -530.621904 where: bonds (distance) C4'-P energy: -94.775 bonds (distance) P-C4' energy: -107.195 flat angles C4'-P-C4' energy: -116.167 flat angles P-C4'-P energy: -68.773 tors. eta vs tors. theta energy: -143.711 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1738.965679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.965679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.812250 (E_RNA) where: Base-Base interactions energy: -1211.438 where: short stacking energy: -494.139 Base-Backbone interact. energy: -1.280 local terms energy: -528.093681 where: bonds (distance) C4'-P energy: -103.245 bonds (distance) P-C4' energy: -100.133 flat angles C4'-P-C4' energy: -113.607 flat angles P-C4'-P energy: -71.787 tors. eta vs tors. theta energy: -139.323 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1694.157442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.157442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.724313 (E_RNA) where: Base-Base interactions energy: -1172.541 where: short stacking energy: -506.423 Base-Backbone interact. energy: -1.964 local terms energy: -522.219563 where: bonds (distance) C4'-P energy: -97.923 bonds (distance) P-C4' energy: -102.166 flat angles C4'-P-C4' energy: -102.763 flat angles P-C4'-P energy: -68.960 tors. eta vs tors. theta energy: -150.408 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1595.627742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.627742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.076420 (E_RNA) where: Base-Base interactions energy: -1107.359 where: short stacking energy: -470.316 Base-Backbone interact. energy: -3.567 local terms energy: -487.150678 where: bonds (distance) C4'-P energy: -91.426 bonds (distance) P-C4' energy: -82.762 flat angles C4'-P-C4' energy: -105.474 flat angles P-C4'-P energy: -74.041 tors. eta vs tors. theta energy: -133.448 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1584.729685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.729685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.537106 (E_RNA) where: Base-Base interactions energy: -1105.444 where: short stacking energy: -451.925 Base-Backbone interact. energy: -4.847 local terms energy: -481.246538 where: bonds (distance) C4'-P energy: -97.431 bonds (distance) P-C4' energy: -89.734 flat angles C4'-P-C4' energy: -100.310 flat angles P-C4'-P energy: -62.437 tors. eta vs tors. theta energy: -131.335 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1437.317843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.317843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.132453 (E_RNA) where: Base-Base interactions energy: -1000.982 where: short stacking energy: -404.519 Base-Backbone interact. energy: -0.851 local terms energy: -440.299338 where: bonds (distance) C4'-P energy: -86.083 bonds (distance) P-C4' energy: -96.704 flat angles C4'-P-C4' energy: -91.953 flat angles P-C4'-P energy: -56.864 tors. eta vs tors. theta energy: -108.695 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1335.003052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.003052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.825094 (E_RNA) where: Base-Base interactions energy: -947.948 where: short stacking energy: -369.493 Base-Backbone interact. energy: 1.564 local terms energy: -391.440604 where: bonds (distance) C4'-P energy: -71.379 bonds (distance) P-C4' energy: -89.240 flat angles C4'-P-C4' energy: -79.394 flat angles P-C4'-P energy: -56.317 tors. eta vs tors. theta energy: -95.110 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1326.762126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.762126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.952389 (E_RNA) where: Base-Base interactions energy: -918.307 where: short stacking energy: -354.774 Base-Backbone interact. energy: -4.373 local terms energy: -408.272948 where: bonds (distance) C4'-P energy: -93.161 bonds (distance) P-C4' energy: -86.324 flat angles C4'-P-C4' energy: -73.870 flat angles P-C4'-P energy: -66.604 tors. eta vs tors. theta energy: -88.314 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1200.918651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.918651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.193642 (E_RNA) where: Base-Base interactions energy: -817.579 where: short stacking energy: -318.636 Base-Backbone interact. energy: 2.746 local terms energy: -395.360203 where: bonds (distance) C4'-P energy: -85.173 bonds (distance) P-C4' energy: -94.334 flat angles C4'-P-C4' energy: -81.030 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -87.669 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1852.641600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.641600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.433512 (E_RNA) where: Base-Base interactions energy: -1281.319 where: short stacking energy: -537.001 Base-Backbone interact. energy: -1.542 local terms energy: -570.572615 where: bonds (distance) C4'-P energy: -103.654 bonds (distance) P-C4' energy: -104.862 flat angles C4'-P-C4' energy: -119.916 flat angles P-C4'-P energy: -85.109 tors. eta vs tors. theta energy: -157.032 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1775.513281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.513281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.471272 (E_RNA) where: Base-Base interactions energy: -1237.064 where: short stacking energy: -511.749 Base-Backbone interact. energy: -1.115 local terms energy: -544.292132 where: bonds (distance) C4'-P energy: -100.308 bonds (distance) P-C4' energy: -109.504 flat angles C4'-P-C4' energy: -115.739 flat angles P-C4'-P energy: -70.879 tors. eta vs tors. theta energy: -147.861 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1696.136961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.136961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.073897 (E_RNA) where: Base-Base interactions energy: -1178.900 where: short stacking energy: -475.132 Base-Backbone interact. energy: -4.965 local terms energy: -517.209098 where: bonds (distance) C4'-P energy: -94.382 bonds (distance) P-C4' energy: -103.767 flat angles C4'-P-C4' energy: -104.770 flat angles P-C4'-P energy: -77.675 tors. eta vs tors. theta energy: -136.615 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1660.977038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.977038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.414272 (E_RNA) where: Base-Base interactions energy: -1130.122 where: short stacking energy: -494.613 Base-Backbone interact. energy: 1.290 local terms energy: -533.582271 where: bonds (distance) C4'-P energy: -93.915 bonds (distance) P-C4' energy: -105.136 flat angles C4'-P-C4' energy: -113.461 flat angles P-C4'-P energy: -80.846 tors. eta vs tors. theta energy: -140.225 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1629.501573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.501573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.928172 (E_RNA) where: Base-Base interactions energy: -1141.910 where: short stacking energy: -475.341 Base-Backbone interact. energy: 0.761 local terms energy: -490.778639 where: bonds (distance) C4'-P energy: -87.126 bonds (distance) P-C4' energy: -81.396 flat angles C4'-P-C4' energy: -103.093 flat angles P-C4'-P energy: -68.758 tors. eta vs tors. theta energy: -150.406 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1553.817638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.817638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.823412 (E_RNA) where: Base-Base interactions energy: -1073.253 where: short stacking energy: -424.982 Base-Backbone interact. energy: -3.459 local terms energy: -484.111368 where: bonds (distance) C4'-P energy: -78.669 bonds (distance) P-C4' energy: -95.216 flat angles C4'-P-C4' energy: -108.037 flat angles P-C4'-P energy: -72.534 tors. eta vs tors. theta energy: -129.655 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1433.559927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.559927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.294149 (E_RNA) where: Base-Base interactions energy: -1015.266 where: short stacking energy: -411.318 Base-Backbone interact. energy: 1.496 local terms energy: -424.524411 where: bonds (distance) C4'-P energy: -71.040 bonds (distance) P-C4' energy: -77.462 flat angles C4'-P-C4' energy: -106.992 flat angles P-C4'-P energy: -58.003 tors. eta vs tors. theta energy: -111.027 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1367.526524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.526524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.173174 (E_RNA) where: Base-Base interactions energy: -955.789 where: short stacking energy: -382.574 Base-Backbone interact. energy: 0.429 local terms energy: -415.812697 where: bonds (distance) C4'-P energy: -97.045 bonds (distance) P-C4' energy: -79.160 flat angles C4'-P-C4' energy: -95.464 flat angles P-C4'-P energy: -61.361 tors. eta vs tors. theta energy: -82.783 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1245.303766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.303766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.952587 (E_RNA) where: Base-Base interactions energy: -841.798 where: short stacking energy: -337.785 Base-Backbone interact. energy: 2.382 local terms energy: -412.535715 where: bonds (distance) C4'-P energy: -77.783 bonds (distance) P-C4' energy: -87.147 flat angles C4'-P-C4' energy: -94.056 flat angles P-C4'-P energy: -67.711 tors. eta vs tors. theta energy: -85.838 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1206.824924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.824924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.963014 (E_RNA) where: Base-Base interactions energy: -849.377 where: short stacking energy: -331.707 Base-Backbone interact. energy: 3.890 local terms energy: -368.475624 where: bonds (distance) C4'-P energy: -82.044 bonds (distance) P-C4' energy: -81.512 flat angles C4'-P-C4' energy: -85.119 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -71.833 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1832.786246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.786246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.025437 (E_RNA) where: Base-Base interactions energy: -1270.393 where: short stacking energy: -541.859 Base-Backbone interact. energy: -1.383 local terms energy: -562.249546 where: bonds (distance) C4'-P energy: -111.438 bonds (distance) P-C4' energy: -98.918 flat angles C4'-P-C4' energy: -122.998 flat angles P-C4'-P energy: -73.475 tors. eta vs tors. theta energy: -155.420 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1764.762709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.762709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.775650 (E_RNA) where: Base-Base interactions energy: -1214.106 where: short stacking energy: -511.895 Base-Backbone interact. energy: -2.443 local terms energy: -555.227291 where: bonds (distance) C4'-P energy: -96.454 bonds (distance) P-C4' energy: -101.337 flat angles C4'-P-C4' energy: -122.341 flat angles P-C4'-P energy: -89.183 tors. eta vs tors. theta energy: -145.912 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1701.786107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.786107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.927828 (E_RNA) where: Base-Base interactions energy: -1175.635 where: short stacking energy: -474.006 Base-Backbone interact. energy: 0.994 local terms energy: -531.287154 where: bonds (distance) C4'-P energy: -99.151 bonds (distance) P-C4' energy: -107.816 flat angles C4'-P-C4' energy: -121.175 flat angles P-C4'-P energy: -68.316 tors. eta vs tors. theta energy: -134.829 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1660.055754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.055754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.701835 (E_RNA) where: Base-Base interactions energy: -1160.032 where: short stacking energy: -490.418 Base-Backbone interact. energy: -0.788 local terms energy: -501.882104 where: bonds (distance) C4'-P energy: -80.847 bonds (distance) P-C4' energy: -89.950 flat angles C4'-P-C4' energy: -106.704 flat angles P-C4'-P energy: -67.137 tors. eta vs tors. theta energy: -157.245 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1600.605430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.605430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.209665 (E_RNA) where: Base-Base interactions energy: -1120.971 where: short stacking energy: -470.908 Base-Backbone interact. energy: -5.108 local terms energy: -484.130720 where: bonds (distance) C4'-P energy: -84.987 bonds (distance) P-C4' energy: -85.323 flat angles C4'-P-C4' energy: -111.596 flat angles P-C4'-P energy: -68.853 tors. eta vs tors. theta energy: -133.372 Dist. restrs. and SS energy: 9.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1509.496982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.496982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.068209 (E_RNA) where: Base-Base interactions energy: -1041.596 where: short stacking energy: -429.354 Base-Backbone interact. energy: -3.286 local terms energy: -468.186866 where: bonds (distance) C4'-P energy: -93.308 bonds (distance) P-C4' energy: -100.187 flat angles C4'-P-C4' energy: -92.628 flat angles P-C4'-P energy: -66.665 tors. eta vs tors. theta energy: -115.398 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1373.903774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.903774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.546125 (E_RNA) where: Base-Base interactions energy: -940.680 where: short stacking energy: -362.376 Base-Backbone interact. energy: -1.345 local terms energy: -433.521441 where: bonds (distance) C4'-P energy: -88.365 bonds (distance) P-C4' energy: -87.918 flat angles C4'-P-C4' energy: -89.851 flat angles P-C4'-P energy: -75.526 tors. eta vs tors. theta energy: -91.861 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1378.991926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.991926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.300998 (E_RNA) where: Base-Base interactions energy: -970.689 where: short stacking energy: -395.131 Base-Backbone interact. energy: -1.867 local terms energy: -411.745103 where: bonds (distance) C4'-P energy: -64.601 bonds (distance) P-C4' energy: -87.421 flat angles C4'-P-C4' energy: -107.069 flat angles P-C4'-P energy: -54.101 tors. eta vs tors. theta energy: -98.553 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1259.156637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.156637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.192005 (E_RNA) where: Base-Base interactions energy: -861.910 where: short stacking energy: -346.902 Base-Backbone interact. energy: -2.186 local terms energy: -405.095591 where: bonds (distance) C4'-P energy: -90.123 bonds (distance) P-C4' energy: -99.238 flat angles C4'-P-C4' energy: -83.982 flat angles P-C4'-P energy: -50.758 tors. eta vs tors. theta energy: -80.995 Dist. restrs. and SS energy: 10.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1223.627422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.627422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.553020 (E_RNA) where: Base-Base interactions energy: -856.209 where: short stacking energy: -339.206 Base-Backbone interact. energy: -2.298 local terms energy: -376.046162 where: bonds (distance) C4'-P energy: -79.166 bonds (distance) P-C4' energy: -87.162 flat angles C4'-P-C4' energy: -88.293 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -84.870 Dist. restrs. and SS energy: 10.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1818.144599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.144599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.768588 (E_RNA) where: Base-Base interactions energy: -1259.844 where: short stacking energy: -552.085 Base-Backbone interact. energy: 0.311 local terms energy: -560.235658 where: bonds (distance) C4'-P energy: -89.331 bonds (distance) P-C4' energy: -112.316 flat angles C4'-P-C4' energy: -126.863 flat angles P-C4'-P energy: -74.426 tors. eta vs tors. theta energy: -157.299 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1768.103853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.103853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.922161 (E_RNA) where: Base-Base interactions energy: -1231.068 where: short stacking energy: -516.619 Base-Backbone interact. energy: -3.053 local terms energy: -540.801111 where: bonds (distance) C4'-P energy: -107.620 bonds (distance) P-C4' energy: -107.097 flat angles C4'-P-C4' energy: -100.049 flat angles P-C4'-P energy: -78.291 tors. eta vs tors. theta energy: -147.745 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1695.419265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.419265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.659983 (E_RNA) where: Base-Base interactions energy: -1190.539 where: short stacking energy: -496.179 Base-Backbone interact. energy: 2.258 local terms energy: -509.378682 where: bonds (distance) C4'-P energy: -94.165 bonds (distance) P-C4' energy: -110.218 flat angles C4'-P-C4' energy: -109.457 flat angles P-C4'-P energy: -62.894 tors. eta vs tors. theta energy: -132.644 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1667.540435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.540435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.162286 (E_RNA) where: Base-Base interactions energy: -1172.232 where: short stacking energy: -475.140 Base-Backbone interact. energy: -1.212 local terms energy: -497.718820 where: bonds (distance) C4'-P energy: -93.084 bonds (distance) P-C4' energy: -76.447 flat angles C4'-P-C4' energy: -114.167 flat angles P-C4'-P energy: -71.167 tors. eta vs tors. theta energy: -142.854 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1593.166920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.166920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.008971 (E_RNA) where: Base-Base interactions energy: -1135.410 where: short stacking energy: -475.658 Base-Backbone interact. energy: -3.459 local terms energy: -462.139643 where: bonds (distance) C4'-P energy: -78.484 bonds (distance) P-C4' energy: -88.596 flat angles C4'-P-C4' energy: -104.449 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -136.763 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1559.664544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.664544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.794949 (E_RNA) where: Base-Base interactions energy: -1109.768 where: short stacking energy: -462.274 Base-Backbone interact. energy: -2.468 local terms energy: -449.558335 where: bonds (distance) C4'-P energy: -78.149 bonds (distance) P-C4' energy: -87.435 flat angles C4'-P-C4' energy: -97.196 flat angles P-C4'-P energy: -61.370 tors. eta vs tors. theta energy: -125.408 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1369.380130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.380130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.636885 (E_RNA) where: Base-Base interactions energy: -946.403 where: short stacking energy: -373.968 Base-Backbone interact. energy: -2.954 local terms energy: -422.279889 where: bonds (distance) C4'-P energy: -88.106 bonds (distance) P-C4' energy: -85.161 flat angles C4'-P-C4' energy: -95.627 flat angles P-C4'-P energy: -56.706 tors. eta vs tors. theta energy: -96.679 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1378.432049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.432049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.849560 (E_RNA) where: Base-Base interactions energy: -961.198 where: short stacking energy: -390.402 Base-Backbone interact. energy: -1.075 local terms energy: -420.576749 where: bonds (distance) C4'-P energy: -81.622 bonds (distance) P-C4' energy: -74.267 flat angles C4'-P-C4' energy: -96.647 flat angles P-C4'-P energy: -60.828 tors. eta vs tors. theta energy: -107.212 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1234.173598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.173598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.368319 (E_RNA) where: Base-Base interactions energy: -840.309 where: short stacking energy: -324.042 Base-Backbone interact. energy: -4.794 local terms energy: -401.264915 where: bonds (distance) C4'-P energy: -97.131 bonds (distance) P-C4' energy: -82.657 flat angles C4'-P-C4' energy: -103.249 flat angles P-C4'-P energy: -45.102 tors. eta vs tors. theta energy: -73.127 Dist. restrs. and SS energy: 12.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1245.095561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.095561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.517740 (E_RNA) where: Base-Base interactions energy: -869.292 where: short stacking energy: -338.420 Base-Backbone interact. energy: -2.566 local terms energy: -384.660104 where: bonds (distance) C4'-P energy: -85.006 bonds (distance) P-C4' energy: -88.459 flat angles C4'-P-C4' energy: -83.166 flat angles P-C4'-P energy: -66.628 tors. eta vs tors. theta energy: -61.401 Dist. restrs. and SS energy: 11.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1800.959524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.959524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.513605 (E_RNA) where: Base-Base interactions energy: -1250.249 where: short stacking energy: -530.564 Base-Backbone interact. energy: 3.071 local terms energy: -560.335861 where: bonds (distance) C4'-P energy: -97.859 bonds (distance) P-C4' energy: -101.773 flat angles C4'-P-C4' energy: -121.337 flat angles P-C4'-P energy: -84.791 tors. eta vs tors. theta energy: -154.575 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1768.709159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.709159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.649292 (E_RNA) where: Base-Base interactions energy: -1216.592 where: short stacking energy: -519.178 Base-Backbone interact. energy: -2.464 local terms energy: -551.593143 where: bonds (distance) C4'-P energy: -103.228 bonds (distance) P-C4' energy: -114.471 flat angles C4'-P-C4' energy: -123.864 flat angles P-C4'-P energy: -58.360 tors. eta vs tors. theta energy: -151.670 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1694.483967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.483967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.369458 (E_RNA) where: Base-Base interactions energy: -1184.284 where: short stacking energy: -476.697 Base-Backbone interact. energy: 0.391 local terms energy: -513.476867 where: bonds (distance) C4'-P energy: -93.501 bonds (distance) P-C4' energy: -91.942 flat angles C4'-P-C4' energy: -110.837 flat angles P-C4'-P energy: -75.630 tors. eta vs tors. theta energy: -141.566 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1649.610676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.610676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.315159 (E_RNA) where: Base-Base interactions energy: -1142.173 where: short stacking energy: -476.583 Base-Backbone interact. energy: 3.157 local terms energy: -513.299340 where: bonds (distance) C4'-P energy: -97.393 bonds (distance) P-C4' energy: -98.343 flat angles C4'-P-C4' energy: -113.885 flat angles P-C4'-P energy: -69.212 tors. eta vs tors. theta energy: -134.465 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1567.207534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.207534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.807417 (E_RNA) where: Base-Base interactions energy: -1099.657 where: short stacking energy: -457.405 Base-Backbone interact. energy: -3.315 local terms energy: -473.836324 where: bonds (distance) C4'-P energy: -76.809 bonds (distance) P-C4' energy: -92.849 flat angles C4'-P-C4' energy: -108.720 flat angles P-C4'-P energy: -60.119 tors. eta vs tors. theta energy: -135.340 Dist. restrs. and SS energy: 9.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1566.867858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.867858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.132997 (E_RNA) where: Base-Base interactions energy: -1074.913 where: short stacking energy: -454.584 Base-Backbone interact. energy: -2.521 local terms energy: -491.699048 where: bonds (distance) C4'-P energy: -90.349 bonds (distance) P-C4' energy: -99.802 flat angles C4'-P-C4' energy: -108.649 flat angles P-C4'-P energy: -70.825 tors. eta vs tors. theta energy: -122.073 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1378.626876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.626876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.187606 (E_RNA) where: Base-Base interactions energy: -933.867 where: short stacking energy: -409.868 Base-Backbone interact. energy: -1.835 local terms energy: -449.486343 where: bonds (distance) C4'-P energy: -81.255 bonds (distance) P-C4' energy: -94.357 flat angles C4'-P-C4' energy: -94.419 flat angles P-C4'-P energy: -75.030 tors. eta vs tors. theta energy: -104.425 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1372.301405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.301405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.315428 (E_RNA) where: Base-Base interactions energy: -967.834 where: short stacking energy: -389.430 Base-Backbone interact. energy: -3.555 local terms energy: -405.925953 where: bonds (distance) C4'-P energy: -80.359 bonds (distance) P-C4' energy: -78.634 flat angles C4'-P-C4' energy: -91.847 flat angles P-C4'-P energy: -49.732 tors. eta vs tors. theta energy: -105.355 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1285.130205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.130205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.849176 (E_RNA) where: Base-Base interactions energy: -896.455 where: short stacking energy: -336.928 Base-Backbone interact. energy: -0.754 local terms energy: -397.640294 where: bonds (distance) C4'-P energy: -82.650 bonds (distance) P-C4' energy: -88.316 flat angles C4'-P-C4' energy: -87.401 flat angles P-C4'-P energy: -56.927 tors. eta vs tors. theta energy: -82.346 Dist. restrs. and SS energy: 9.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1205.597307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.597307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.602873 (E_RNA) where: Base-Base interactions energy: -844.339 where: short stacking energy: -327.667 Base-Backbone interact. energy: -1.992 local terms energy: -369.271935 where: bonds (distance) C4'-P energy: -68.075 bonds (distance) P-C4' energy: -83.122 flat angles C4'-P-C4' energy: -94.471 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -76.083 Dist. restrs. and SS energy: 10.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1816.753986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.753986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.098197 (E_RNA) where: Base-Base interactions energy: -1277.794 where: short stacking energy: -535.692 Base-Backbone interact. energy: 0.673 local terms energy: -545.977602 where: bonds (distance) C4'-P energy: -98.004 bonds (distance) P-C4' energy: -103.067 flat angles C4'-P-C4' energy: -117.685 flat angles P-C4'-P energy: -67.689 tors. eta vs tors. theta energy: -159.533 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1742.779127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.779127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.908773 (E_RNA) where: Base-Base interactions energy: -1213.126 where: short stacking energy: -506.364 Base-Backbone interact. energy: 2.682 local terms energy: -533.464544 where: bonds (distance) C4'-P energy: -95.060 bonds (distance) P-C4' energy: -110.328 flat angles C4'-P-C4' energy: -122.549 flat angles P-C4'-P energy: -62.970 tors. eta vs tors. theta energy: -142.558 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1709.200648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.200648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.152214 (E_RNA) where: Base-Base interactions energy: -1194.506 where: short stacking energy: -505.604 Base-Backbone interact. energy: -2.912 local terms energy: -514.734163 where: bonds (distance) C4'-P energy: -93.014 bonds (distance) P-C4' energy: -98.633 flat angles C4'-P-C4' energy: -108.981 flat angles P-C4'-P energy: -75.038 tors. eta vs tors. theta energy: -139.069 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1661.508862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.508862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.868517 (E_RNA) where: Base-Base interactions energy: -1152.391 where: short stacking energy: -470.276 Base-Backbone interact. energy: 4.040 local terms energy: -517.517380 where: bonds (distance) C4'-P energy: -92.818 bonds (distance) P-C4' energy: -104.095 flat angles C4'-P-C4' energy: -113.955 flat angles P-C4'-P energy: -65.194 tors. eta vs tors. theta energy: -141.455 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1605.388516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.388516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.612609 (E_RNA) where: Base-Base interactions energy: -1100.211 where: short stacking energy: -464.624 Base-Backbone interact. energy: 1.702 local terms energy: -513.102880 where: bonds (distance) C4'-P energy: -90.636 bonds (distance) P-C4' energy: -95.651 flat angles C4'-P-C4' energy: -114.707 flat angles P-C4'-P energy: -73.170 tors. eta vs tors. theta energy: -138.939 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1569.930109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.930109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.505555 (E_RNA) where: Base-Base interactions energy: -1059.453 where: short stacking energy: -441.433 Base-Backbone interact. energy: -3.334 local terms energy: -513.718174 where: bonds (distance) C4'-P energy: -97.677 bonds (distance) P-C4' energy: -98.184 flat angles C4'-P-C4' energy: -111.510 flat angles P-C4'-P energy: -70.596 tors. eta vs tors. theta energy: -135.751 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1455.227562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.227562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.473258 (E_RNA) where: Base-Base interactions energy: -995.986 where: short stacking energy: -427.609 Base-Backbone interact. energy: -2.575 local terms energy: -463.911739 where: bonds (distance) C4'-P energy: -73.800 bonds (distance) P-C4' energy: -101.169 flat angles C4'-P-C4' energy: -97.284 flat angles P-C4'-P energy: -70.811 tors. eta vs tors. theta energy: -120.848 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1343.094427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.094427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.942102 (E_RNA) where: Base-Base interactions energy: -946.129 where: short stacking energy: -369.307 Base-Backbone interact. energy: -2.972 local terms energy: -396.840921 where: bonds (distance) C4'-P energy: -72.898 bonds (distance) P-C4' energy: -86.508 flat angles C4'-P-C4' energy: -85.705 flat angles P-C4'-P energy: -53.124 tors. eta vs tors. theta energy: -98.605 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1326.322440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.322440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.469845 (E_RNA) where: Base-Base interactions energy: -945.478 where: short stacking energy: -359.892 Base-Backbone interact. energy: 1.150 local terms energy: -394.142599 where: bonds (distance) C4'-P energy: -77.634 bonds (distance) P-C4' energy: -97.391 flat angles C4'-P-C4' energy: -85.883 flat angles P-C4'-P energy: -51.293 tors. eta vs tors. theta energy: -81.942 Dist. restrs. and SS energy: 12.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1155.540671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.540671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.929944 (E_RNA) where: Base-Base interactions energy: -800.930 where: short stacking energy: -322.160 Base-Backbone interact. energy: -1.777 local terms energy: -374.222230 where: bonds (distance) C4'-P energy: -73.123 bonds (distance) P-C4' energy: -66.214 flat angles C4'-P-C4' energy: -103.086 flat angles P-C4'-P energy: -62.233 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: 21.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1799.704892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.704892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.378708 (E_RNA) where: Base-Base interactions energy: -1233.302 where: short stacking energy: -515.600 Base-Backbone interact. energy: -2.108 local terms energy: -570.968965 where: bonds (distance) C4'-P energy: -104.711 bonds (distance) P-C4' energy: -110.850 flat angles C4'-P-C4' energy: -116.703 flat angles P-C4'-P energy: -82.082 tors. eta vs tors. theta energy: -156.623 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1688.480048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.480048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.764157 (E_RNA) where: Base-Base interactions energy: -1166.840 where: short stacking energy: -479.842 Base-Backbone interact. energy: -3.699 local terms energy: -519.224875 where: bonds (distance) C4'-P energy: -100.236 bonds (distance) P-C4' energy: -96.577 flat angles C4'-P-C4' energy: -116.102 flat angles P-C4'-P energy: -73.462 tors. eta vs tors. theta energy: -132.848 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1724.941676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.941676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.263300 (E_RNA) where: Base-Base interactions energy: -1208.354 where: short stacking energy: -495.752 Base-Backbone interact. energy: -3.226 local terms energy: -515.682971 where: bonds (distance) C4'-P energy: -99.680 bonds (distance) P-C4' energy: -101.029 flat angles C4'-P-C4' energy: -103.218 flat angles P-C4'-P energy: -75.083 tors. eta vs tors. theta energy: -136.673 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1667.222846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.222846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.836275 (E_RNA) where: Base-Base interactions energy: -1158.420 where: short stacking energy: -476.483 Base-Backbone interact. energy: -2.915 local terms energy: -507.501801 where: bonds (distance) C4'-P energy: -101.659 bonds (distance) P-C4' energy: -83.935 flat angles C4'-P-C4' energy: -111.544 flat angles P-C4'-P energy: -66.533 tors. eta vs tors. theta energy: -143.831 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1619.807113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.807113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.447033 (E_RNA) where: Base-Base interactions energy: -1150.485 where: short stacking energy: -489.095 Base-Backbone interact. energy: -1.621 local terms energy: -473.340770 where: bonds (distance) C4'-P energy: -74.943 bonds (distance) P-C4' energy: -94.410 flat angles C4'-P-C4' energy: -106.550 flat angles P-C4'-P energy: -60.042 tors. eta vs tors. theta energy: -137.396 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1541.946789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.946789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.289322 (E_RNA) where: Base-Base interactions energy: -1079.269 where: short stacking energy: -444.016 Base-Backbone interact. energy: 2.530 local terms energy: -472.550440 where: bonds (distance) C4'-P energy: -69.710 bonds (distance) P-C4' energy: -102.286 flat angles C4'-P-C4' energy: -103.428 flat angles P-C4'-P energy: -69.762 tors. eta vs tors. theta energy: -127.364 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1434.981370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.981370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.607472 (E_RNA) where: Base-Base interactions energy: -993.055 where: short stacking energy: -412.872 Base-Backbone interact. energy: -1.428 local terms energy: -445.124675 where: bonds (distance) C4'-P energy: -86.287 bonds (distance) P-C4' energy: -94.703 flat angles C4'-P-C4' energy: -92.922 flat angles P-C4'-P energy: -54.023 tors. eta vs tors. theta energy: -117.190 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1325.500696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.500696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.614365 (E_RNA) where: Base-Base interactions energy: -926.340 where: short stacking energy: -367.795 Base-Backbone interact. energy: -2.352 local terms energy: -406.922930 where: bonds (distance) C4'-P energy: -88.224 bonds (distance) P-C4' energy: -73.807 flat angles C4'-P-C4' energy: -99.073 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -94.718 Dist. restrs. and SS energy: 10.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1215.513612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.513612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.409797 (E_RNA) where: Base-Base interactions energy: -868.925 where: short stacking energy: -330.295 Base-Backbone interact. energy: 0.996 local terms energy: -359.481364 where: bonds (distance) C4'-P energy: -71.505 bonds (distance) P-C4' energy: -76.580 flat angles C4'-P-C4' energy: -85.456 flat angles P-C4'-P energy: -54.870 tors. eta vs tors. theta energy: -71.070 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1180.257210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.257210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.355301 (E_RNA) where: Base-Base interactions energy: -861.864 where: short stacking energy: -332.672 Base-Backbone interact. energy: -3.507 local terms energy: -332.983818 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -81.877 flat angles C4'-P-C4' energy: -65.827 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -90.966 Dist. restrs. and SS energy: 18.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1832.182289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.182289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.353758 (E_RNA) where: Base-Base interactions energy: -1266.419 where: short stacking energy: -535.993 Base-Backbone interact. energy: -1.548 local terms energy: -569.387359 where: bonds (distance) C4'-P energy: -115.383 bonds (distance) P-C4' energy: -108.654 flat angles C4'-P-C4' energy: -116.569 flat angles P-C4'-P energy: -73.995 tors. eta vs tors. theta energy: -154.787 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1763.797639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.797639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.149287 (E_RNA) where: Base-Base interactions energy: -1246.348 where: short stacking energy: -500.550 Base-Backbone interact. energy: 5.368 local terms energy: -525.169681 where: bonds (distance) C4'-P energy: -89.160 bonds (distance) P-C4' energy: -100.666 flat angles C4'-P-C4' energy: -118.489 flat angles P-C4'-P energy: -69.107 tors. eta vs tors. theta energy: -147.747 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1660.850041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.850041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.533392 (E_RNA) where: Base-Base interactions energy: -1157.412 where: short stacking energy: -471.644 Base-Backbone interact. energy: -0.445 local terms energy: -503.676896 where: bonds (distance) C4'-P energy: -99.891 bonds (distance) P-C4' energy: -109.722 flat angles C4'-P-C4' energy: -93.600 flat angles P-C4'-P energy: -73.292 tors. eta vs tors. theta energy: -127.172 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1693.387188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.387188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.247974 (E_RNA) where: Base-Base interactions energy: -1180.621 where: short stacking energy: -500.726 Base-Backbone interact. energy: -1.978 local terms energy: -513.648930 where: bonds (distance) C4'-P energy: -92.331 bonds (distance) P-C4' energy: -99.828 flat angles C4'-P-C4' energy: -106.682 flat angles P-C4'-P energy: -68.474 tors. eta vs tors. theta energy: -146.333 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1617.963869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.963869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.856287 (E_RNA) where: Base-Base interactions energy: -1116.986 where: short stacking energy: -476.671 Base-Backbone interact. energy: 4.452 local terms energy: -509.323119 where: bonds (distance) C4'-P energy: -86.574 bonds (distance) P-C4' energy: -105.429 flat angles C4'-P-C4' energy: -112.816 flat angles P-C4'-P energy: -66.056 tors. eta vs tors. theta energy: -138.448 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1513.065180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.065180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.565113 (E_RNA) where: Base-Base interactions energy: -1071.853 where: short stacking energy: -448.061 Base-Backbone interact. energy: -4.150 local terms energy: -445.562131 where: bonds (distance) C4'-P energy: -77.134 bonds (distance) P-C4' energy: -75.466 flat angles C4'-P-C4' energy: -102.919 flat angles P-C4'-P energy: -62.971 tors. eta vs tors. theta energy: -127.072 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1426.250783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.250783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.041969 (E_RNA) where: Base-Base interactions energy: -984.847 where: short stacking energy: -417.318 Base-Backbone interact. energy: 3.945 local terms energy: -450.140762 where: bonds (distance) C4'-P energy: -97.235 bonds (distance) P-C4' energy: -98.055 flat angles C4'-P-C4' energy: -95.655 flat angles P-C4'-P energy: -45.662 tors. eta vs tors. theta energy: -113.534 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1403.462627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.462627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.883730 (E_RNA) where: Base-Base interactions energy: -989.287 where: short stacking energy: -417.516 Base-Backbone interact. energy: 1.870 local terms energy: -419.466181 where: bonds (distance) C4'-P energy: -88.420 bonds (distance) P-C4' energy: -60.754 flat angles C4'-P-C4' energy: -105.931 flat angles P-C4'-P energy: -54.207 tors. eta vs tors. theta energy: -110.154 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1244.433510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.433510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.316950 (E_RNA) where: Base-Base interactions energy: -869.214 where: short stacking energy: -345.375 Base-Backbone interact. energy: -0.310 local terms energy: -378.793129 where: bonds (distance) C4'-P energy: -75.864 bonds (distance) P-C4' energy: -86.179 flat angles C4'-P-C4' energy: -81.747 flat angles P-C4'-P energy: -54.625 tors. eta vs tors. theta energy: -80.378 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1214.467504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.467504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.598946 (E_RNA) where: Base-Base interactions energy: -856.370 where: short stacking energy: -329.450 Base-Backbone interact. energy: 3.818 local terms energy: -377.046541 where: bonds (distance) C4'-P energy: -83.587 bonds (distance) P-C4' energy: -81.896 flat angles C4'-P-C4' energy: -89.994 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -77.506 Dist. restrs. and SS energy: 15.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1806.048872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.048872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.309145 (E_RNA) where: Base-Base interactions energy: -1243.998 where: short stacking energy: -525.679 Base-Backbone interact. energy: 0.222 local terms energy: -564.532916 where: bonds (distance) C4'-P energy: -101.610 bonds (distance) P-C4' energy: -103.579 flat angles C4'-P-C4' energy: -117.134 flat angles P-C4'-P energy: -88.467 tors. eta vs tors. theta energy: -153.743 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1792.671530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.671530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.954494 (E_RNA) where: Base-Base interactions energy: -1254.461 where: short stacking energy: -533.076 Base-Backbone interact. energy: 1.959 local terms energy: -547.452647 where: bonds (distance) C4'-P energy: -102.480 bonds (distance) P-C4' energy: -114.961 flat angles C4'-P-C4' energy: -111.737 flat angles P-C4'-P energy: -63.293 tors. eta vs tors. theta energy: -154.981 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1744.688970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.688970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.742824 (E_RNA) where: Base-Base interactions energy: -1196.052 where: short stacking energy: -504.016 Base-Backbone interact. energy: -2.273 local terms energy: -550.417525 where: bonds (distance) C4'-P energy: -89.821 bonds (distance) P-C4' energy: -115.084 flat angles C4'-P-C4' energy: -116.833 flat angles P-C4'-P energy: -78.622 tors. eta vs tors. theta energy: -150.058 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1672.210784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.210784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.821556 (E_RNA) where: Base-Base interactions energy: -1142.430 where: short stacking energy: -483.936 Base-Backbone interact. energy: 0.291 local terms energy: -531.682472 where: bonds (distance) C4'-P energy: -107.061 bonds (distance) P-C4' energy: -113.434 flat angles C4'-P-C4' energy: -115.210 flat angles P-C4'-P energy: -61.769 tors. eta vs tors. theta energy: -134.209 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1579.256115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.256115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.348336 (E_RNA) where: Base-Base interactions energy: -1087.216 where: short stacking energy: -449.069 Base-Backbone interact. energy: -2.311 local terms energy: -497.821803 where: bonds (distance) C4'-P energy: -96.865 bonds (distance) P-C4' energy: -100.085 flat angles C4'-P-C4' energy: -105.495 flat angles P-C4'-P energy: -65.427 tors. eta vs tors. theta energy: -129.950 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1543.336104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.336104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.182071 (E_RNA) where: Base-Base interactions energy: -1075.822 where: short stacking energy: -443.429 Base-Backbone interact. energy: -2.639 local terms energy: -468.721275 where: bonds (distance) C4'-P energy: -67.209 bonds (distance) P-C4' energy: -99.519 flat angles C4'-P-C4' energy: -113.160 flat angles P-C4'-P energy: -60.540 tors. eta vs tors. theta energy: -128.294 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1526.903304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.903304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.575987 (E_RNA) where: Base-Base interactions energy: -1034.344 where: short stacking energy: -430.233 Base-Backbone interact. energy: -1.203 local terms energy: -494.029685 where: bonds (distance) C4'-P energy: -94.897 bonds (distance) P-C4' energy: -89.286 flat angles C4'-P-C4' energy: -116.669 flat angles P-C4'-P energy: -65.214 tors. eta vs tors. theta energy: -127.964 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1396.659447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.659447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.046734 (E_RNA) where: Base-Base interactions energy: -963.858 where: short stacking energy: -380.109 Base-Backbone interact. energy: -0.644 local terms energy: -436.545381 where: bonds (distance) C4'-P energy: -85.022 bonds (distance) P-C4' energy: -98.459 flat angles C4'-P-C4' energy: -103.545 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -102.202 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1278.000213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.000213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.140461 (E_RNA) where: Base-Base interactions energy: -887.168 where: short stacking energy: -360.478 Base-Backbone interact. energy: 1.900 local terms energy: -401.872973 where: bonds (distance) C4'-P energy: -93.485 bonds (distance) P-C4' energy: -91.976 flat angles C4'-P-C4' energy: -86.299 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -82.441 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1228.942397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.942397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.224654 (E_RNA) where: Base-Base interactions energy: -856.308 where: short stacking energy: -317.834 Base-Backbone interact. energy: -2.386 local terms energy: -387.530718 where: bonds (distance) C4'-P energy: -83.786 bonds (distance) P-C4' energy: -74.664 flat angles C4'-P-C4' energy: -95.715 flat angles P-C4'-P energy: -60.682 tors. eta vs tors. theta energy: -72.683 Dist. restrs. and SS energy: 17.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1816.612554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.612554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.528882 (E_RNA) where: Base-Base interactions energy: -1255.759 where: short stacking energy: -519.086 Base-Backbone interact. energy: 0.427 local terms energy: -563.196721 where: bonds (distance) C4'-P energy: -108.886 bonds (distance) P-C4' energy: -109.432 flat angles C4'-P-C4' energy: -113.775 flat angles P-C4'-P energy: -81.937 tors. eta vs tors. theta energy: -149.167 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1762.728378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.728378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.064669 (E_RNA) where: Base-Base interactions energy: -1233.515 where: short stacking energy: -515.631 Base-Backbone interact. energy: 0.383 local terms energy: -536.932710 where: bonds (distance) C4'-P energy: -95.782 bonds (distance) P-C4' energy: -93.840 flat angles C4'-P-C4' energy: -118.532 flat angles P-C4'-P energy: -71.819 tors. eta vs tors. theta energy: -156.959 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1710.900126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.900126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.656538 (E_RNA) where: Base-Base interactions energy: -1184.423 where: short stacking energy: -483.857 Base-Backbone interact. energy: 2.195 local terms energy: -531.428104 where: bonds (distance) C4'-P energy: -91.656 bonds (distance) P-C4' energy: -110.559 flat angles C4'-P-C4' energy: -114.571 flat angles P-C4'-P energy: -68.944 tors. eta vs tors. theta energy: -145.698 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1698.645633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.645633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.618822 (E_RNA) where: Base-Base interactions energy: -1197.047 where: short stacking energy: -511.919 Base-Backbone interact. energy: -3.395 local terms energy: -502.176326 where: bonds (distance) C4'-P energy: -88.562 bonds (distance) P-C4' energy: -91.162 flat angles C4'-P-C4' energy: -108.744 flat angles P-C4'-P energy: -70.665 tors. eta vs tors. theta energy: -143.044 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1576.028200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.028200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.952592 (E_RNA) where: Base-Base interactions energy: -1077.845 where: short stacking energy: -458.965 Base-Backbone interact. energy: 0.071 local terms energy: -506.178482 where: bonds (distance) C4'-P energy: -88.384 bonds (distance) P-C4' energy: -104.260 flat angles C4'-P-C4' energy: -113.424 flat angles P-C4'-P energy: -57.179 tors. eta vs tors. theta energy: -142.931 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1517.761374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.761374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.460206 (E_RNA) where: Base-Base interactions energy: -1064.865 where: short stacking energy: -459.820 Base-Backbone interact. energy: -0.787 local terms energy: -460.807456 where: bonds (distance) C4'-P energy: -89.671 bonds (distance) P-C4' energy: -80.543 flat angles C4'-P-C4' energy: -98.019 flat angles P-C4'-P energy: -56.139 tors. eta vs tors. theta energy: -136.436 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1467.161345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.161345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.023263 (E_RNA) where: Base-Base interactions energy: -1024.156 where: short stacking energy: -430.078 Base-Backbone interact. energy: -2.642 local terms energy: -444.225324 where: bonds (distance) C4'-P energy: -83.095 bonds (distance) P-C4' energy: -89.465 flat angles C4'-P-C4' energy: -93.386 flat angles P-C4'-P energy: -68.501 tors. eta vs tors. theta energy: -109.778 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1409.871011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.871011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.938299 (E_RNA) where: Base-Base interactions energy: -967.507 where: short stacking energy: -395.547 Base-Backbone interact. energy: -1.500 local terms energy: -442.931970 where: bonds (distance) C4'-P energy: -90.918 bonds (distance) P-C4' energy: -87.286 flat angles C4'-P-C4' energy: -92.401 flat angles P-C4'-P energy: -64.974 tors. eta vs tors. theta energy: -107.352 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1269.986216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.986216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.648340 (E_RNA) where: Base-Base interactions energy: -878.391 where: short stacking energy: -351.124 Base-Backbone interact. energy: -1.145 local terms energy: -399.112560 where: bonds (distance) C4'-P energy: -73.719 bonds (distance) P-C4' energy: -82.488 flat angles C4'-P-C4' energy: -86.396 flat angles P-C4'-P energy: -79.905 tors. eta vs tors. theta energy: -76.605 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1204.612078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.612078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.357310 (E_RNA) where: Base-Base interactions energy: -852.118 where: short stacking energy: -323.853 Base-Backbone interact. energy: 1.452 local terms energy: -376.691634 where: bonds (distance) C4'-P energy: -67.437 bonds (distance) P-C4' energy: -85.046 flat angles C4'-P-C4' energy: -89.188 flat angles P-C4'-P energy: -57.425 tors. eta vs tors. theta energy: -77.596 Dist. restrs. and SS energy: 22.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1805.744966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.744966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.038226 (E_RNA) where: Base-Base interactions energy: -1259.461 where: short stacking energy: -534.995 Base-Backbone interact. energy: -2.988 local terms energy: -550.588979 where: bonds (distance) C4'-P energy: -98.446 bonds (distance) P-C4' energy: -107.370 flat angles C4'-P-C4' energy: -113.172 flat angles P-C4'-P energy: -80.276 tors. eta vs tors. theta energy: -151.324 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1763.019934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.019934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.849311 (E_RNA) where: Base-Base interactions energy: -1217.781 where: short stacking energy: -517.580 Base-Backbone interact. energy: 0.614 local terms energy: -548.682864 where: bonds (distance) C4'-P energy: -105.529 bonds (distance) P-C4' energy: -110.401 flat angles C4'-P-C4' energy: -118.534 flat angles P-C4'-P energy: -62.385 tors. eta vs tors. theta energy: -151.834 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1698.785179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.785179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.825804 (E_RNA) where: Base-Base interactions energy: -1177.417 where: short stacking energy: -495.087 Base-Backbone interact. energy: 1.528 local terms energy: -523.936087 where: bonds (distance) C4'-P energy: -83.642 bonds (distance) P-C4' energy: -102.636 flat angles C4'-P-C4' energy: -120.724 flat angles P-C4'-P energy: -67.950 tors. eta vs tors. theta energy: -148.984 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1685.614966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.614966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.681659 (E_RNA) where: Base-Base interactions energy: -1168.612 where: short stacking energy: -486.705 Base-Backbone interact. energy: -1.071 local terms energy: -517.998374 where: bonds (distance) C4'-P energy: -96.319 bonds (distance) P-C4' energy: -96.509 flat angles C4'-P-C4' energy: -112.103 flat angles P-C4'-P energy: -65.408 tors. eta vs tors. theta energy: -147.659 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1568.221457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.221457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.316421 (E_RNA) where: Base-Base interactions energy: -1100.090 where: short stacking energy: -475.069 Base-Backbone interact. energy: -0.573 local terms energy: -474.653906 where: bonds (distance) C4'-P energy: -102.231 bonds (distance) P-C4' energy: -92.212 flat angles C4'-P-C4' energy: -94.032 flat angles P-C4'-P energy: -54.325 tors. eta vs tors. theta energy: -131.854 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1502.267798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.267798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.393179 (E_RNA) where: Base-Base interactions energy: -1042.522 where: short stacking energy: -423.857 Base-Backbone interact. energy: 3.542 local terms energy: -466.413437 where: bonds (distance) C4'-P energy: -77.290 bonds (distance) P-C4' energy: -95.056 flat angles C4'-P-C4' energy: -109.061 flat angles P-C4'-P energy: -65.024 tors. eta vs tors. theta energy: -119.981 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1498.216457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.216457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.802302 (E_RNA) where: Base-Base interactions energy: -1028.396 where: short stacking energy: -426.984 Base-Backbone interact. energy: 1.264 local terms energy: -473.670821 where: bonds (distance) C4'-P energy: -92.455 bonds (distance) P-C4' energy: -88.966 flat angles C4'-P-C4' energy: -98.224 flat angles P-C4'-P energy: -70.485 tors. eta vs tors. theta energy: -123.540 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1420.546793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.546793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.927928 (E_RNA) where: Base-Base interactions energy: -972.703 where: short stacking energy: -385.059 Base-Backbone interact. energy: 3.507 local terms energy: -457.732433 where: bonds (distance) C4'-P energy: -88.828 bonds (distance) P-C4' energy: -98.810 flat angles C4'-P-C4' energy: -97.798 flat angles P-C4'-P energy: -69.672 tors. eta vs tors. theta energy: -102.624 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1276.734233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.734233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.389426 (E_RNA) where: Base-Base interactions energy: -886.815 where: short stacking energy: -373.417 Base-Backbone interact. energy: -0.229 local terms energy: -398.345712 where: bonds (distance) C4'-P energy: -75.922 bonds (distance) P-C4' energy: -79.373 flat angles C4'-P-C4' energy: -86.312 flat angles P-C4'-P energy: -63.316 tors. eta vs tors. theta energy: -93.422 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1194.623257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.623257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.893380 (E_RNA) where: Base-Base interactions energy: -848.851 where: short stacking energy: -322.964 Base-Backbone interact. energy: -2.255 local terms energy: -350.787876 where: bonds (distance) C4'-P energy: -82.949 bonds (distance) P-C4' energy: -75.411 flat angles C4'-P-C4' energy: -81.926 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -76.183 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1835.612345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.612345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.113242 (E_RNA) where: Base-Base interactions energy: -1279.516 where: short stacking energy: -551.570 Base-Backbone interact. energy: -1.797 local terms energy: -560.800909 where: bonds (distance) C4'-P energy: -97.986 bonds (distance) P-C4' energy: -106.238 flat angles C4'-P-C4' energy: -116.081 flat angles P-C4'-P energy: -79.352 tors. eta vs tors. theta energy: -161.143 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1770.925519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.925519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.720663 (E_RNA) where: Base-Base interactions energy: -1238.847 where: short stacking energy: -512.545 Base-Backbone interact. energy: 3.139 local terms energy: -539.012273 where: bonds (distance) C4'-P energy: -99.115 bonds (distance) P-C4' energy: -107.753 flat angles C4'-P-C4' energy: -113.850 flat angles P-C4'-P energy: -72.573 tors. eta vs tors. theta energy: -145.721 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1691.869783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.869783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.349173 (E_RNA) where: Base-Base interactions energy: -1179.045 where: short stacking energy: -497.273 Base-Backbone interact. energy: -0.550 local terms energy: -514.754701 where: bonds (distance) C4'-P energy: -94.293 bonds (distance) P-C4' energy: -97.925 flat angles C4'-P-C4' energy: -110.526 flat angles P-C4'-P energy: -80.297 tors. eta vs tors. theta energy: -131.712 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1704.033643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.033643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.692384 (E_RNA) where: Base-Base interactions energy: -1197.622 where: short stacking energy: -491.489 Base-Backbone interact. energy: 2.743 local terms energy: -512.813350 where: bonds (distance) C4'-P energy: -104.108 bonds (distance) P-C4' energy: -90.246 flat angles C4'-P-C4' energy: -111.542 flat angles P-C4'-P energy: -71.045 tors. eta vs tors. theta energy: -135.872 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1534.093642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.093642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.647080 (E_RNA) where: Base-Base interactions energy: -1061.788 where: short stacking energy: -438.484 Base-Backbone interact. energy: -1.553 local terms energy: -479.305932 where: bonds (distance) C4'-P energy: -104.694 bonds (distance) P-C4' energy: -88.250 flat angles C4'-P-C4' energy: -103.079 flat angles P-C4'-P energy: -56.753 tors. eta vs tors. theta energy: -126.531 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1509.592488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.592488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.164963 (E_RNA) where: Base-Base interactions energy: -1062.503 where: short stacking energy: -444.068 Base-Backbone interact. energy: -0.643 local terms energy: -450.018615 where: bonds (distance) C4'-P energy: -77.108 bonds (distance) P-C4' energy: -91.428 flat angles C4'-P-C4' energy: -91.431 flat angles P-C4'-P energy: -65.352 tors. eta vs tors. theta energy: -124.700 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1512.372670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.372670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.269409 (E_RNA) where: Base-Base interactions energy: -1022.518 where: short stacking energy: -447.735 Base-Backbone interact. energy: -2.649 local terms energy: -493.101821 where: bonds (distance) C4'-P energy: -96.473 bonds (distance) P-C4' energy: -104.885 flat angles C4'-P-C4' energy: -93.907 flat angles P-C4'-P energy: -62.809 tors. eta vs tors. theta energy: -135.029 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1385.858142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.858142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.434220 (E_RNA) where: Base-Base interactions energy: -953.428 where: short stacking energy: -395.334 Base-Backbone interact. energy: 0.824 local terms energy: -436.829248 where: bonds (distance) C4'-P energy: -84.336 bonds (distance) P-C4' energy: -80.762 flat angles C4'-P-C4' energy: -102.659 flat angles P-C4'-P energy: -60.715 tors. eta vs tors. theta energy: -108.358 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1259.587443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.587443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.839618 (E_RNA) where: Base-Base interactions energy: -850.771 where: short stacking energy: -349.753 Base-Backbone interact. energy: 1.874 local terms energy: -423.941942 where: bonds (distance) C4'-P energy: -88.940 bonds (distance) P-C4' energy: -85.482 flat angles C4'-P-C4' energy: -96.686 flat angles P-C4'-P energy: -66.459 tors. eta vs tors. theta energy: -86.375 Dist. restrs. and SS energy: 13.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1169.687725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.687725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.390450 (E_RNA) where: Base-Base interactions energy: -825.360 where: short stacking energy: -324.934 Base-Backbone interact. energy: -3.691 local terms energy: -345.339681 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -78.701 flat angles C4'-P-C4' energy: -80.820 flat angles P-C4'-P energy: -50.991 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1826.108744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.108744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.979647 (E_RNA) where: Base-Base interactions energy: -1278.701 where: short stacking energy: -548.023 Base-Backbone interact. energy: -1.837 local terms energy: -552.442543 where: bonds (distance) C4'-P energy: -97.834 bonds (distance) P-C4' energy: -101.205 flat angles C4'-P-C4' energy: -116.128 flat angles P-C4'-P energy: -78.460 tors. eta vs tors. theta energy: -158.816 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1750.996184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.996184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.081172 (E_RNA) where: Base-Base interactions energy: -1233.947 where: short stacking energy: -479.866 Base-Backbone interact. energy: 1.095 local terms energy: -522.228654 where: bonds (distance) C4'-P energy: -99.276 bonds (distance) P-C4' energy: -94.711 flat angles C4'-P-C4' energy: -104.748 flat angles P-C4'-P energy: -75.795 tors. eta vs tors. theta energy: -147.698 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1696.273260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.273260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.950654 (E_RNA) where: Base-Base interactions energy: -1174.478 where: short stacking energy: -500.800 Base-Backbone interact. energy: -2.379 local terms energy: -521.093266 where: bonds (distance) C4'-P energy: -87.836 bonds (distance) P-C4' energy: -97.919 flat angles C4'-P-C4' energy: -110.342 flat angles P-C4'-P energy: -81.965 tors. eta vs tors. theta energy: -143.031 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1659.152844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.152844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.593881 (E_RNA) where: Base-Base interactions energy: -1166.640 where: short stacking energy: -472.362 Base-Backbone interact. energy: -0.449 local terms energy: -495.504730 where: bonds (distance) C4'-P energy: -85.113 bonds (distance) P-C4' energy: -95.481 flat angles C4'-P-C4' energy: -95.025 flat angles P-C4'-P energy: -78.865 tors. eta vs tors. theta energy: -141.021 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1523.199330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.199330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.230572 (E_RNA) where: Base-Base interactions energy: -1066.520 where: short stacking energy: -435.883 Base-Backbone interact. energy: -1.411 local terms energy: -462.300333 where: bonds (distance) C4'-P energy: -81.549 bonds (distance) P-C4' energy: -101.094 flat angles C4'-P-C4' energy: -104.111 flat angles P-C4'-P energy: -68.840 tors. eta vs tors. theta energy: -106.706 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1518.713716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.713716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.105879 (E_RNA) where: Base-Base interactions energy: -1028.096 where: short stacking energy: -445.311 Base-Backbone interact. energy: 0.412 local terms energy: -500.422063 where: bonds (distance) C4'-P energy: -107.830 bonds (distance) P-C4' energy: -90.027 flat angles C4'-P-C4' energy: -112.954 flat angles P-C4'-P energy: -67.501 tors. eta vs tors. theta energy: -122.110 Dist. restrs. and SS energy: 9.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1530.706253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.706253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.693857 (E_RNA) where: Base-Base interactions energy: -1049.946 where: short stacking energy: -442.517 Base-Backbone interact. energy: -1.751 local terms energy: -480.996117 where: bonds (distance) C4'-P energy: -86.535 bonds (distance) P-C4' energy: -80.855 flat angles C4'-P-C4' energy: -108.303 flat angles P-C4'-P energy: -67.044 tors. eta vs tors. theta energy: -138.259 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1411.349063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.349063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.613062 (E_RNA) where: Base-Base interactions energy: -971.977 where: short stacking energy: -394.812 Base-Backbone interact. energy: 2.703 local terms energy: -444.339232 where: bonds (distance) C4'-P energy: -91.768 bonds (distance) P-C4' energy: -88.246 flat angles C4'-P-C4' energy: -100.947 flat angles P-C4'-P energy: -62.298 tors. eta vs tors. theta energy: -101.081 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1276.414498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.414498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.574931 (E_RNA) where: Base-Base interactions energy: -893.957 where: short stacking energy: -347.787 Base-Backbone interact. energy: 1.086 local terms energy: -386.704369 where: bonds (distance) C4'-P energy: -79.243 bonds (distance) P-C4' energy: -74.028 flat angles C4'-P-C4' energy: -79.080 flat angles P-C4'-P energy: -61.996 tors. eta vs tors. theta energy: -92.357 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1128.816767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.816767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.643846 (E_RNA) where: Base-Base interactions energy: -775.936 where: short stacking energy: -304.353 Base-Backbone interact. energy: -6.055 local terms energy: -361.653536 where: bonds (distance) C4'-P energy: -78.295 bonds (distance) P-C4' energy: -81.674 flat angles C4'-P-C4' energy: -95.866 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: 14.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1829.138855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.138855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.838991 (E_RNA) where: Base-Base interactions energy: -1270.836 where: short stacking energy: -535.423 Base-Backbone interact. energy: 0.462 local terms energy: -565.465153 where: bonds (distance) C4'-P energy: -107.679 bonds (distance) P-C4' energy: -109.166 flat angles C4'-P-C4' energy: -108.785 flat angles P-C4'-P energy: -78.864 tors. eta vs tors. theta energy: -160.972 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1738.125092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.125092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.284759 (E_RNA) where: Base-Base interactions energy: -1204.353 where: short stacking energy: -498.881 Base-Backbone interact. energy: -1.669 local terms energy: -537.263164 where: bonds (distance) C4'-P energy: -100.546 bonds (distance) P-C4' energy: -100.031 flat angles C4'-P-C4' energy: -115.077 flat angles P-C4'-P energy: -77.525 tors. eta vs tors. theta energy: -144.084 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1704.896013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.896013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.478150 (E_RNA) where: Base-Base interactions energy: -1188.359 where: short stacking energy: -491.661 Base-Backbone interact. energy: -1.514 local terms energy: -516.605188 where: bonds (distance) C4'-P energy: -93.073 bonds (distance) P-C4' energy: -90.653 flat angles C4'-P-C4' energy: -111.921 flat angles P-C4'-P energy: -71.593 tors. eta vs tors. theta energy: -149.365 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1687.663431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.663431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.897204 (E_RNA) where: Base-Base interactions energy: -1178.787 where: short stacking energy: -479.352 Base-Backbone interact. energy: -3.334 local terms energy: -507.776635 where: bonds (distance) C4'-P energy: -87.059 bonds (distance) P-C4' energy: -94.172 flat angles C4'-P-C4' energy: -115.033 flat angles P-C4'-P energy: -67.158 tors. eta vs tors. theta energy: -144.355 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1548.593583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.593583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.695085 (E_RNA) where: Base-Base interactions energy: -1065.227 where: short stacking energy: -445.044 Base-Backbone interact. energy: -2.700 local terms energy: -483.767511 where: bonds (distance) C4'-P energy: -88.189 bonds (distance) P-C4' energy: -92.545 flat angles C4'-P-C4' energy: -99.737 flat angles P-C4'-P energy: -75.769 tors. eta vs tors. theta energy: -127.527 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1533.593167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.593167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.820507 (E_RNA) where: Base-Base interactions energy: -1042.273 where: short stacking energy: -445.497 Base-Backbone interact. energy: 4.018 local terms energy: -498.565097 where: bonds (distance) C4'-P energy: -96.961 bonds (distance) P-C4' energy: -81.618 flat angles C4'-P-C4' energy: -111.648 flat angles P-C4'-P energy: -75.381 tors. eta vs tors. theta energy: -132.957 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1430.372265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.372265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.278736 (E_RNA) where: Base-Base interactions energy: -998.166 where: short stacking energy: -431.068 Base-Backbone interact. energy: 2.369 local terms energy: -442.481630 where: bonds (distance) C4'-P energy: -76.309 bonds (distance) P-C4' energy: -88.494 flat angles C4'-P-C4' energy: -99.511 flat angles P-C4'-P energy: -66.064 tors. eta vs tors. theta energy: -112.103 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1405.306408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.306408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.695972 (E_RNA) where: Base-Base interactions energy: -975.665 where: short stacking energy: -391.186 Base-Backbone interact. energy: 0.565 local terms energy: -432.596728 where: bonds (distance) C4'-P energy: -75.151 bonds (distance) P-C4' energy: -79.804 flat angles C4'-P-C4' energy: -97.405 flat angles P-C4'-P energy: -71.155 tors. eta vs tors. theta energy: -109.081 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1279.515638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.515638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.748665 (E_RNA) where: Base-Base interactions energy: -913.449 where: short stacking energy: -376.186 Base-Backbone interact. energy: -0.074 local terms energy: -369.225436 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -86.277 flat angles C4'-P-C4' energy: -82.755 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -88.589 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1218.180961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.180961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.939038 (E_RNA) where: Base-Base interactions energy: -837.440 where: short stacking energy: -323.963 Base-Backbone interact. energy: -3.848 local terms energy: -380.650788 where: bonds (distance) C4'-P energy: -79.967 bonds (distance) P-C4' energy: -82.072 flat angles C4'-P-C4' energy: -89.645 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -83.840 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1790.882406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.882406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.502439 (E_RNA) where: Base-Base interactions energy: -1249.277 where: short stacking energy: -514.246 Base-Backbone interact. energy: -3.461 local terms energy: -544.764448 where: bonds (distance) C4'-P energy: -101.214 bonds (distance) P-C4' energy: -106.010 flat angles C4'-P-C4' energy: -106.454 flat angles P-C4'-P energy: -74.990 tors. eta vs tors. theta energy: -156.097 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1750.238427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.238427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.918418 (E_RNA) where: Base-Base interactions energy: -1226.378 where: short stacking energy: -522.943 Base-Backbone interact. energy: -1.512 local terms energy: -527.028365 where: bonds (distance) C4'-P energy: -98.197 bonds (distance) P-C4' energy: -91.031 flat angles C4'-P-C4' energy: -111.694 flat angles P-C4'-P energy: -70.269 tors. eta vs tors. theta energy: -155.838 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1695.131063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.131063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.545150 (E_RNA) where: Base-Base interactions energy: -1185.333 where: short stacking energy: -493.908 Base-Backbone interact. energy: -1.202 local terms energy: -510.010193 where: bonds (distance) C4'-P energy: -110.295 bonds (distance) P-C4' energy: -90.540 flat angles C4'-P-C4' energy: -99.426 flat angles P-C4'-P energy: -72.796 tors. eta vs tors. theta energy: -136.953 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1708.697029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.697029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.207235 (E_RNA) where: Base-Base interactions energy: -1184.809 where: short stacking energy: -492.608 Base-Backbone interact. energy: -1.561 local terms energy: -523.837190 where: bonds (distance) C4'-P energy: -95.229 bonds (distance) P-C4' energy: -101.082 flat angles C4'-P-C4' energy: -104.071 flat angles P-C4'-P energy: -73.639 tors. eta vs tors. theta energy: -149.815 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1573.955558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.955558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.695141 (E_RNA) where: Base-Base interactions energy: -1091.247 where: short stacking energy: -437.029 Base-Backbone interact. energy: -0.341 local terms energy: -485.106542 where: bonds (distance) C4'-P energy: -94.448 bonds (distance) P-C4' energy: -93.141 flat angles C4'-P-C4' energy: -96.488 flat angles P-C4'-P energy: -74.955 tors. eta vs tors. theta energy: -126.074 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1512.814946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.814946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.862763 (E_RNA) where: Base-Base interactions energy: -1032.156 where: short stacking energy: -423.009 Base-Backbone interact. energy: -2.753 local terms energy: -483.953674 where: bonds (distance) C4'-P energy: -98.500 bonds (distance) P-C4' energy: -93.890 flat angles C4'-P-C4' energy: -98.520 flat angles P-C4'-P energy: -63.645 tors. eta vs tors. theta energy: -129.400 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1416.913727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.913727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.570738 (E_RNA) where: Base-Base interactions energy: -978.490 where: short stacking energy: -402.125 Base-Backbone interact. energy: -0.919 local terms energy: -452.161549 where: bonds (distance) C4'-P energy: -94.290 bonds (distance) P-C4' energy: -85.633 flat angles C4'-P-C4' energy: -97.247 flat angles P-C4'-P energy: -64.168 tors. eta vs tors. theta energy: -110.823 Dist. restrs. and SS energy: 14.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1398.336061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.336061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.593357 (E_RNA) where: Base-Base interactions energy: -971.203 where: short stacking energy: -387.857 Base-Backbone interact. energy: -2.379 local terms energy: -428.011632 where: bonds (distance) C4'-P energy: -84.624 bonds (distance) P-C4' energy: -92.602 flat angles C4'-P-C4' energy: -90.834 flat angles P-C4'-P energy: -54.308 tors. eta vs tors. theta energy: -105.644 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1242.791962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.791962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.167505 (E_RNA) where: Base-Base interactions energy: -862.596 where: short stacking energy: -344.624 Base-Backbone interact. energy: -4.353 local terms energy: -379.217827 where: bonds (distance) C4'-P energy: -86.136 bonds (distance) P-C4' energy: -83.815 flat angles C4'-P-C4' energy: -86.204 flat angles P-C4'-P energy: -54.998 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1227.895156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.895156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.611359 (E_RNA) where: Base-Base interactions energy: -818.440 where: short stacking energy: -322.677 Base-Backbone interact. energy: 1.169 local terms energy: -413.339940 where: bonds (distance) C4'-P energy: -90.289 bonds (distance) P-C4' energy: -88.136 flat angles C4'-P-C4' energy: -88.605 flat angles P-C4'-P energy: -59.815 tors. eta vs tors. theta energy: -86.495 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1785.509017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.509017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.918908 (E_RNA) where: Base-Base interactions energy: -1245.379 where: short stacking energy: -509.797 Base-Backbone interact. energy: -2.942 local terms energy: -543.597059 where: bonds (distance) C4'-P energy: -94.988 bonds (distance) P-C4' energy: -111.783 flat angles C4'-P-C4' energy: -116.922 flat angles P-C4'-P energy: -75.214 tors. eta vs tors. theta energy: -144.690 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1772.401269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.401269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.406036 (E_RNA) where: Base-Base interactions energy: -1231.494 where: short stacking energy: -508.174 Base-Backbone interact. energy: -1.513 local terms energy: -542.399412 where: bonds (distance) C4'-P energy: -97.657 bonds (distance) P-C4' energy: -107.839 flat angles C4'-P-C4' energy: -119.369 flat angles P-C4'-P energy: -71.709 tors. eta vs tors. theta energy: -145.827 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1694.962353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.962353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.508306 (E_RNA) where: Base-Base interactions energy: -1177.557 where: short stacking energy: -462.991 Base-Backbone interact. energy: -1.363 local terms energy: -517.588636 where: bonds (distance) C4'-P energy: -96.420 bonds (distance) P-C4' energy: -108.975 flat angles C4'-P-C4' energy: -108.712 flat angles P-C4'-P energy: -58.934 tors. eta vs tors. theta energy: -144.548 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1674.662641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.662641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.229650 (E_RNA) where: Base-Base interactions energy: -1144.514 where: short stacking energy: -484.175 Base-Backbone interact. energy: -1.237 local terms energy: -531.478744 where: bonds (distance) C4'-P energy: -98.859 bonds (distance) P-C4' energy: -98.278 flat angles C4'-P-C4' energy: -114.487 flat angles P-C4'-P energy: -77.181 tors. eta vs tors. theta energy: -142.674 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1596.100627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.100627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.537368 (E_RNA) where: Base-Base interactions energy: -1124.659 where: short stacking energy: -451.945 Base-Backbone interact. energy: -2.849 local terms energy: -470.029605 where: bonds (distance) C4'-P energy: -86.973 bonds (distance) P-C4' energy: -88.770 flat angles C4'-P-C4' energy: -105.375 flat angles P-C4'-P energy: -63.926 tors. eta vs tors. theta energy: -124.985 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1452.887700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.887700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.764627 (E_RNA) where: Base-Base interactions energy: -993.703 where: short stacking energy: -411.486 Base-Backbone interact. energy: -1.866 local terms energy: -463.194988 where: bonds (distance) C4'-P energy: -78.615 bonds (distance) P-C4' energy: -88.684 flat angles C4'-P-C4' energy: -110.244 flat angles P-C4'-P energy: -71.020 tors. eta vs tors. theta energy: -114.632 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1442.472384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.472384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.267668 (E_RNA) where: Base-Base interactions energy: -1000.859 where: short stacking energy: -423.187 Base-Backbone interact. energy: 1.791 local terms energy: -455.200164 where: bonds (distance) C4'-P energy: -96.420 bonds (distance) P-C4' energy: -91.534 flat angles C4'-P-C4' energy: -94.919 flat angles P-C4'-P energy: -56.846 tors. eta vs tors. theta energy: -115.480 Dist. restrs. and SS energy: 11.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1293.720016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.720016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.553378 (E_RNA) where: Base-Base interactions energy: -893.846 where: short stacking energy: -358.253 Base-Backbone interact. energy: -1.096 local terms energy: -401.611102 where: bonds (distance) C4'-P energy: -67.533 bonds (distance) P-C4' energy: -95.355 flat angles C4'-P-C4' energy: -102.906 flat angles P-C4'-P energy: -50.170 tors. eta vs tors. theta energy: -85.648 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1320.297110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.297110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.714137 (E_RNA) where: Base-Base interactions energy: -902.307 where: short stacking energy: -350.792 Base-Backbone interact. energy: -3.776 local terms energy: -426.631389 where: bonds (distance) C4'-P energy: -96.425 bonds (distance) P-C4' energy: -98.584 flat angles C4'-P-C4' energy: -92.865 flat angles P-C4'-P energy: -52.723 tors. eta vs tors. theta energy: -86.035 Dist. restrs. and SS energy: 12.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1174.648700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.648700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.370570 (E_RNA) where: Base-Base interactions energy: -808.742 where: short stacking energy: -331.296 Base-Backbone interact. energy: 1.093 local terms energy: -376.720777 where: bonds (distance) C4'-P energy: -71.659 bonds (distance) P-C4' energy: -84.294 flat angles C4'-P-C4' energy: -100.485 flat angles P-C4'-P energy: -57.142 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: 9.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1789.918377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.918377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.564097 (E_RNA) where: Base-Base interactions energy: -1257.346 where: short stacking energy: -522.680 Base-Backbone interact. energy: -0.261 local terms energy: -539.957131 where: bonds (distance) C4'-P energy: -99.775 bonds (distance) P-C4' energy: -95.890 flat angles C4'-P-C4' energy: -117.055 flat angles P-C4'-P energy: -81.283 tors. eta vs tors. theta energy: -145.954 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1776.392007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.392007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.480456 (E_RNA) where: Base-Base interactions energy: -1250.044 where: short stacking energy: -502.049 Base-Backbone interact. energy: 0.848 local terms energy: -530.284775 where: bonds (distance) C4'-P energy: -97.353 bonds (distance) P-C4' energy: -104.160 flat angles C4'-P-C4' energy: -111.019 flat angles P-C4'-P energy: -77.619 tors. eta vs tors. theta energy: -140.133 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1697.146768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.146768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.378128 (E_RNA) where: Base-Base interactions energy: -1172.422 where: short stacking energy: -479.361 Base-Backbone interact. energy: 5.159 local terms energy: -532.115632 where: bonds (distance) C4'-P energy: -99.041 bonds (distance) P-C4' energy: -105.309 flat angles C4'-P-C4' energy: -112.562 flat angles P-C4'-P energy: -64.836 tors. eta vs tors. theta energy: -150.369 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1721.770972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.770972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.480203 (E_RNA) where: Base-Base interactions energy: -1196.189 where: short stacking energy: -501.148 Base-Backbone interact. energy: 1.820 local terms energy: -529.110982 where: bonds (distance) C4'-P energy: -107.289 bonds (distance) P-C4' energy: -100.399 flat angles C4'-P-C4' energy: -111.494 flat angles P-C4'-P energy: -74.229 tors. eta vs tors. theta energy: -135.700 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1596.989960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.989960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.653641 (E_RNA) where: Base-Base interactions energy: -1089.958 where: short stacking energy: -458.027 Base-Backbone interact. energy: -3.195 local terms energy: -505.500628 where: bonds (distance) C4'-P energy: -91.664 bonds (distance) P-C4' energy: -105.272 flat angles C4'-P-C4' energy: -108.385 flat angles P-C4'-P energy: -70.363 tors. eta vs tors. theta energy: -129.817 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1501.058261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.058261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.115467 (E_RNA) where: Base-Base interactions energy: -1063.128 where: short stacking energy: -435.507 Base-Backbone interact. energy: 2.126 local terms energy: -442.113090 where: bonds (distance) C4'-P energy: -81.214 bonds (distance) P-C4' energy: -91.341 flat angles C4'-P-C4' energy: -98.177 flat angles P-C4'-P energy: -66.454 tors. eta vs tors. theta energy: -104.927 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1437.811143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.811143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.644829 (E_RNA) where: Base-Base interactions energy: -998.208 where: short stacking energy: -412.501 Base-Backbone interact. energy: 3.139 local terms energy: -452.576171 where: bonds (distance) C4'-P energy: -80.420 bonds (distance) P-C4' energy: -85.834 flat angles C4'-P-C4' energy: -100.557 flat angles P-C4'-P energy: -71.537 tors. eta vs tors. theta energy: -114.228 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1278.997707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.997707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.244496 (E_RNA) where: Base-Base interactions energy: -888.095 where: short stacking energy: -371.479 Base-Backbone interact. energy: -1.249 local terms energy: -392.900842 where: bonds (distance) C4'-P energy: -74.632 bonds (distance) P-C4' energy: -90.112 flat angles C4'-P-C4' energy: -93.455 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -81.101 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1287.405495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.405495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.456882 (E_RNA) where: Base-Base interactions energy: -901.473 where: short stacking energy: -357.792 Base-Backbone interact. energy: -1.377 local terms energy: -391.607125 where: bonds (distance) C4'-P energy: -73.851 bonds (distance) P-C4' energy: -71.555 flat angles C4'-P-C4' energy: -97.606 flat angles P-C4'-P energy: -53.295 tors. eta vs tors. theta energy: -95.300 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1302.855533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.855533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.461412 (E_RNA) where: Base-Base interactions energy: -898.346 where: short stacking energy: -351.630 Base-Backbone interact. energy: -2.059 local terms energy: -407.056453 where: bonds (distance) C4'-P energy: -77.280 bonds (distance) P-C4' energy: -81.398 flat angles C4'-P-C4' energy: -89.899 flat angles P-C4'-P energy: -72.645 tors. eta vs tors. theta energy: -85.835 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1775.194477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.194477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.060608 (E_RNA) where: Base-Base interactions energy: -1234.348 where: short stacking energy: -519.114 Base-Backbone interact. energy: -2.562 local terms energy: -545.150623 where: bonds (distance) C4'-P energy: -99.776 bonds (distance) P-C4' energy: -101.879 flat angles C4'-P-C4' energy: -117.169 flat angles P-C4'-P energy: -79.093 tors. eta vs tors. theta energy: -147.233 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1780.081348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.081348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.202073 (E_RNA) where: Base-Base interactions energy: -1241.929 where: short stacking energy: -502.904 Base-Backbone interact. energy: 2.863 local terms energy: -544.136442 where: bonds (distance) C4'-P energy: -108.740 bonds (distance) P-C4' energy: -99.586 flat angles C4'-P-C4' energy: -113.756 flat angles P-C4'-P energy: -76.311 tors. eta vs tors. theta energy: -145.743 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1721.685355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.685355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.063754 (E_RNA) where: Base-Base interactions energy: -1214.957 where: short stacking energy: -513.949 Base-Backbone interact. energy: -0.223 local terms energy: -507.883573 where: bonds (distance) C4'-P energy: -78.913 bonds (distance) P-C4' energy: -100.279 flat angles C4'-P-C4' energy: -106.323 flat angles P-C4'-P energy: -75.422 tors. eta vs tors. theta energy: -146.947 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1686.333150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.333150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.741029 (E_RNA) where: Base-Base interactions energy: -1192.377 where: short stacking energy: -487.115 Base-Backbone interact. energy: -1.181 local terms energy: -494.183575 where: bonds (distance) C4'-P energy: -80.738 bonds (distance) P-C4' energy: -86.433 flat angles C4'-P-C4' energy: -112.692 flat angles P-C4'-P energy: -72.578 tors. eta vs tors. theta energy: -141.743 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1597.629111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.629111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.158801 (E_RNA) where: Base-Base interactions energy: -1109.330 where: short stacking energy: -466.655 Base-Backbone interact. energy: -1.917 local terms energy: -488.911979 where: bonds (distance) C4'-P energy: -100.094 bonds (distance) P-C4' energy: -94.624 flat angles C4'-P-C4' energy: -97.328 flat angles P-C4'-P energy: -64.242 tors. eta vs tors. theta energy: -132.624 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1480.112843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.112843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.316868 (E_RNA) where: Base-Base interactions energy: -1040.376 where: short stacking energy: -416.337 Base-Backbone interact. energy: 1.092 local terms energy: -443.033413 where: bonds (distance) C4'-P energy: -83.814 bonds (distance) P-C4' energy: -91.968 flat angles C4'-P-C4' energy: -99.857 flat angles P-C4'-P energy: -59.126 tors. eta vs tors. theta energy: -108.268 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1448.824268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.824268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.570036 (E_RNA) where: Base-Base interactions energy: -1026.842 where: short stacking energy: -412.193 Base-Backbone interact. energy: -2.707 local terms energy: -427.020770 where: bonds (distance) C4'-P energy: -88.996 bonds (distance) P-C4' energy: -84.606 flat angles C4'-P-C4' energy: -89.698 flat angles P-C4'-P energy: -53.406 tors. eta vs tors. theta energy: -110.315 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1283.285936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.285936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.888466 (E_RNA) where: Base-Base interactions energy: -897.927 where: short stacking energy: -349.174 Base-Backbone interact. energy: 1.073 local terms energy: -389.034217 where: bonds (distance) C4'-P energy: -88.556 bonds (distance) P-C4' energy: -75.394 flat angles C4'-P-C4' energy: -88.443 flat angles P-C4'-P energy: -62.491 tors. eta vs tors. theta energy: -74.152 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1243.814445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.814445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.811144 (E_RNA) where: Base-Base interactions energy: -850.481 where: short stacking energy: -348.144 Base-Backbone interact. energy: -1.690 local terms energy: -394.640179 where: bonds (distance) C4'-P energy: -89.570 bonds (distance) P-C4' energy: -97.391 flat angles C4'-P-C4' energy: -75.098 flat angles P-C4'-P energy: -60.650 tors. eta vs tors. theta energy: -71.930 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1304.664942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.664942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.141010 (E_RNA) where: Base-Base interactions energy: -896.122 where: short stacking energy: -345.291 Base-Backbone interact. energy: -2.811 local terms energy: -407.207769 where: bonds (distance) C4'-P energy: -99.834 bonds (distance) P-C4' energy: -84.078 flat angles C4'-P-C4' energy: -91.991 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -91.017 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1814.753614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.753614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.215341 (E_RNA) where: Base-Base interactions energy: -1262.895 where: short stacking energy: -518.596 Base-Backbone interact. energy: 1.472 local terms energy: -555.791392 where: bonds (distance) C4'-P energy: -102.347 bonds (distance) P-C4' energy: -110.368 flat angles C4'-P-C4' energy: -121.132 flat angles P-C4'-P energy: -67.514 tors. eta vs tors. theta energy: -154.430 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1765.239473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.239473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.047801 (E_RNA) where: Base-Base interactions energy: -1227.743 where: short stacking energy: -527.625 Base-Backbone interact. energy: -3.153 local terms energy: -542.151821 where: bonds (distance) C4'-P energy: -92.996 bonds (distance) P-C4' energy: -97.662 flat angles C4'-P-C4' energy: -119.723 flat angles P-C4'-P energy: -79.682 tors. eta vs tors. theta energy: -152.089 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1733.853450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.853450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.111030 (E_RNA) where: Base-Base interactions energy: -1209.574 where: short stacking energy: -517.712 Base-Backbone interact. energy: -0.724 local terms energy: -525.812306 where: bonds (distance) C4'-P energy: -100.618 bonds (distance) P-C4' energy: -98.515 flat angles C4'-P-C4' energy: -108.391 flat angles P-C4'-P energy: -77.721 tors. eta vs tors. theta energy: -140.568 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1666.377035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.377035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.379676 (E_RNA) where: Base-Base interactions energy: -1169.538 where: short stacking energy: -465.154 Base-Backbone interact. energy: -1.651 local terms energy: -496.191496 where: bonds (distance) C4'-P energy: -89.121 bonds (distance) P-C4' energy: -89.687 flat angles C4'-P-C4' energy: -110.741 flat angles P-C4'-P energy: -66.651 tors. eta vs tors. theta energy: -139.992 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1604.657531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.657531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.851883 (E_RNA) where: Base-Base interactions energy: -1121.656 where: short stacking energy: -460.630 Base-Backbone interact. energy: -3.293 local terms energy: -482.902589 where: bonds (distance) C4'-P energy: -75.685 bonds (distance) P-C4' energy: -92.032 flat angles C4'-P-C4' energy: -97.937 flat angles P-C4'-P energy: -82.247 tors. eta vs tors. theta energy: -135.001 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1492.649155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.649155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.516037 (E_RNA) where: Base-Base interactions energy: -1040.908 where: short stacking energy: -418.101 Base-Backbone interact. energy: -2.462 local terms energy: -452.146108 where: bonds (distance) C4'-P energy: -85.320 bonds (distance) P-C4' energy: -93.640 flat angles C4'-P-C4' energy: -102.479 flat angles P-C4'-P energy: -69.574 tors. eta vs tors. theta energy: -101.133 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1423.720517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.720517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.516665 (E_RNA) where: Base-Base interactions energy: -998.613 where: short stacking energy: -399.692 Base-Backbone interact. energy: -0.799 local terms energy: -432.105244 where: bonds (distance) C4'-P energy: -88.748 bonds (distance) P-C4' energy: -78.958 flat angles C4'-P-C4' energy: -88.392 flat angles P-C4'-P energy: -66.999 tors. eta vs tors. theta energy: -109.008 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1372.710587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.710587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.151958 (E_RNA) where: Base-Base interactions energy: -928.167 where: short stacking energy: -381.743 Base-Backbone interact. energy: -2.930 local terms energy: -445.055762 where: bonds (distance) C4'-P energy: -84.379 bonds (distance) P-C4' energy: -81.193 flat angles C4'-P-C4' energy: -100.929 flat angles P-C4'-P energy: -72.654 tors. eta vs tors. theta energy: -105.900 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1316.199747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.199747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.685884 (E_RNA) where: Base-Base interactions energy: -934.703 where: short stacking energy: -372.322 Base-Backbone interact. energy: 2.812 local terms energy: -388.795107 where: bonds (distance) C4'-P energy: -66.370 bonds (distance) P-C4' energy: -81.128 flat angles C4'-P-C4' energy: -76.473 flat angles P-C4'-P energy: -59.915 tors. eta vs tors. theta energy: -104.910 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1180.492276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.492276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.430380 (E_RNA) where: Base-Base interactions energy: -829.035 where: short stacking energy: -320.097 Base-Backbone interact. energy: 3.947 local terms energy: -363.342011 where: bonds (distance) C4'-P energy: -75.127 bonds (distance) P-C4' energy: -92.109 flat angles C4'-P-C4' energy: -88.699 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1807.801708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.801708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.040324 (E_RNA) where: Base-Base interactions energy: -1277.902 where: short stacking energy: -530.689 Base-Backbone interact. energy: -2.916 local terms energy: -530.222072 where: bonds (distance) C4'-P energy: -85.932 bonds (distance) P-C4' energy: -104.446 flat angles C4'-P-C4' energy: -120.294 flat angles P-C4'-P energy: -66.796 tors. eta vs tors. theta energy: -152.754 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1745.500004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.500004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.267830 (E_RNA) where: Base-Base interactions energy: -1216.113 where: short stacking energy: -519.738 Base-Backbone interact. energy: -2.488 local terms energy: -534.667176 where: bonds (distance) C4'-P energy: -92.167 bonds (distance) P-C4' energy: -95.306 flat angles C4'-P-C4' energy: -119.734 flat angles P-C4'-P energy: -76.364 tors. eta vs tors. theta energy: -151.096 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1734.454545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.454545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.343072 (E_RNA) where: Base-Base interactions energy: -1198.497 where: short stacking energy: -508.263 Base-Backbone interact. energy: -0.385 local terms energy: -537.460472 where: bonds (distance) C4'-P energy: -102.352 bonds (distance) P-C4' energy: -102.669 flat angles C4'-P-C4' energy: -106.618 flat angles P-C4'-P energy: -82.236 tors. eta vs tors. theta energy: -143.586 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1677.192371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.192371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.191952 (E_RNA) where: Base-Base interactions energy: -1148.391 where: short stacking energy: -485.173 Base-Backbone interact. energy: -3.544 local terms energy: -526.256879 where: bonds (distance) C4'-P energy: -86.806 bonds (distance) P-C4' energy: -108.244 flat angles C4'-P-C4' energy: -117.101 flat angles P-C4'-P energy: -72.650 tors. eta vs tors. theta energy: -141.456 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1601.820201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.820201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.399658 (E_RNA) where: Base-Base interactions energy: -1105.822 where: short stacking energy: -480.365 Base-Backbone interact. energy: -1.027 local terms energy: -497.550642 where: bonds (distance) C4'-P energy: -91.535 bonds (distance) P-C4' energy: -90.081 flat angles C4'-P-C4' energy: -113.505 flat angles P-C4'-P energy: -64.707 tors. eta vs tors. theta energy: -137.723 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1495.147776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.147776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.526179 (E_RNA) where: Base-Base interactions energy: -1043.865 where: short stacking energy: -413.811 Base-Backbone interact. energy: -2.615 local terms energy: -450.045832 where: bonds (distance) C4'-P energy: -86.030 bonds (distance) P-C4' energy: -93.612 flat angles C4'-P-C4' energy: -103.976 flat angles P-C4'-P energy: -62.730 tors. eta vs tors. theta energy: -103.698 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1481.622778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.622778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.072272 (E_RNA) where: Base-Base interactions energy: -1017.187 where: short stacking energy: -419.586 Base-Backbone interact. energy: -1.643 local terms energy: -471.241836 where: bonds (distance) C4'-P energy: -95.421 bonds (distance) P-C4' energy: -83.222 flat angles C4'-P-C4' energy: -100.967 flat angles P-C4'-P energy: -67.852 tors. eta vs tors. theta energy: -123.781 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1434.226264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.226264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.670339 (E_RNA) where: Base-Base interactions energy: -1013.145 where: short stacking energy: -407.249 Base-Backbone interact. energy: -3.946 local terms energy: -421.579607 where: bonds (distance) C4'-P energy: -75.060 bonds (distance) P-C4' energy: -74.908 flat angles C4'-P-C4' energy: -95.593 flat angles P-C4'-P energy: -64.617 tors. eta vs tors. theta energy: -111.402 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1319.432552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.432552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.563034 (E_RNA) where: Base-Base interactions energy: -911.395 where: short stacking energy: -377.942 Base-Backbone interact. energy: -0.694 local terms energy: -410.473474 where: bonds (distance) C4'-P energy: -67.855 bonds (distance) P-C4' energy: -89.612 flat angles C4'-P-C4' energy: -88.744 flat angles P-C4'-P energy: -64.154 tors. eta vs tors. theta energy: -100.109 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1167.539804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.539804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.362210 (E_RNA) where: Base-Base interactions energy: -822.384 where: short stacking energy: -319.858 Base-Backbone interact. energy: -1.178 local terms energy: -346.800248 where: bonds (distance) C4'-P energy: -76.530 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -88.321 flat angles P-C4'-P energy: -64.221 tors. eta vs tors. theta energy: -66.442 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1807.329901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.329901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.760436 (E_RNA) where: Base-Base interactions energy: -1265.665 where: short stacking energy: -524.041 Base-Backbone interact. energy: 4.363 local terms energy: -548.458788 where: bonds (distance) C4'-P energy: -97.993 bonds (distance) P-C4' energy: -102.614 flat angles C4'-P-C4' energy: -123.354 flat angles P-C4'-P energy: -81.072 tors. eta vs tors. theta energy: -143.425 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1744.192468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.192468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.257458 (E_RNA) where: Base-Base interactions energy: -1195.491 where: short stacking energy: -524.165 Base-Backbone interact. energy: -4.115 local terms energy: -551.651643 where: bonds (distance) C4'-P energy: -109.852 bonds (distance) P-C4' energy: -94.503 flat angles C4'-P-C4' energy: -122.274 flat angles P-C4'-P energy: -74.642 tors. eta vs tors. theta energy: -150.381 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1717.072281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.072281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.193974 (E_RNA) where: Base-Base interactions energy: -1189.302 where: short stacking energy: -495.824 Base-Backbone interact. energy: -2.953 local terms energy: -525.938777 where: bonds (distance) C4'-P energy: -91.025 bonds (distance) P-C4' energy: -95.478 flat angles C4'-P-C4' energy: -116.518 flat angles P-C4'-P energy: -75.601 tors. eta vs tors. theta energy: -147.318 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1649.005442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.005442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.065582 (E_RNA) where: Base-Base interactions energy: -1121.681 where: short stacking energy: -462.229 Base-Backbone interact. energy: -0.347 local terms energy: -529.037726 where: bonds (distance) C4'-P energy: -103.652 bonds (distance) P-C4' energy: -113.372 flat angles C4'-P-C4' energy: -115.220 flat angles P-C4'-P energy: -61.356 tors. eta vs tors. theta energy: -135.438 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1587.705039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.705039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.272082 (E_RNA) where: Base-Base interactions energy: -1110.390 where: short stacking energy: -435.987 Base-Backbone interact. energy: -1.532 local terms energy: -477.349414 where: bonds (distance) C4'-P energy: -72.408 bonds (distance) P-C4' energy: -86.059 flat angles C4'-P-C4' energy: -102.919 flat angles P-C4'-P energy: -79.413 tors. eta vs tors. theta energy: -136.550 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1528.919736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.919736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.809457 (E_RNA) where: Base-Base interactions energy: -1060.832 where: short stacking energy: -425.792 Base-Backbone interact. energy: -1.563 local terms energy: -468.414775 where: bonds (distance) C4'-P energy: -87.727 bonds (distance) P-C4' energy: -104.721 flat angles C4'-P-C4' energy: -100.241 flat angles P-C4'-P energy: -59.698 tors. eta vs tors. theta energy: -116.027 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1466.820645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.820645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.600475 (E_RNA) where: Base-Base interactions energy: -1004.802 where: short stacking energy: -428.652 Base-Backbone interact. energy: -2.269 local terms energy: -471.529250 where: bonds (distance) C4'-P energy: -77.403 bonds (distance) P-C4' energy: -103.171 flat angles C4'-P-C4' energy: -103.928 flat angles P-C4'-P energy: -59.344 tors. eta vs tors. theta energy: -127.683 Dist. restrs. and SS energy: 11.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1370.992887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.992887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.175143 (E_RNA) where: Base-Base interactions energy: -920.505 where: short stacking energy: -363.397 Base-Backbone interact. energy: -3.119 local terms energy: -450.551427 where: bonds (distance) C4'-P energy: -89.380 bonds (distance) P-C4' energy: -84.033 flat angles C4'-P-C4' energy: -96.879 flat angles P-C4'-P energy: -70.195 tors. eta vs tors. theta energy: -110.064 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1336.653076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.653076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.464690 (E_RNA) where: Base-Base interactions energy: -931.638 where: short stacking energy: -366.708 Base-Backbone interact. energy: 1.055 local terms energy: -406.882183 where: bonds (distance) C4'-P energy: -83.411 bonds (distance) P-C4' energy: -86.638 flat angles C4'-P-C4' energy: -80.289 flat angles P-C4'-P energy: -57.897 tors. eta vs tors. theta energy: -98.646 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1148.651402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.651402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.084052 (E_RNA) where: Base-Base interactions energy: -794.349 where: short stacking energy: -306.375 Base-Backbone interact. energy: -4.191 local terms energy: -364.544566 where: bonds (distance) C4'-P energy: -86.392 bonds (distance) P-C4' energy: -75.892 flat angles C4'-P-C4' energy: -78.961 flat angles P-C4'-P energy: -53.436 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: 14.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1784.107463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.107463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.885551 (E_RNA) where: Base-Base interactions energy: -1242.969 where: short stacking energy: -504.710 Base-Backbone interact. energy: -0.613 local terms energy: -543.302968 where: bonds (distance) C4'-P energy: -102.218 bonds (distance) P-C4' energy: -103.747 flat angles C4'-P-C4' energy: -113.015 flat angles P-C4'-P energy: -80.336 tors. eta vs tors. theta energy: -143.987 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1740.796358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.796358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.312770 (E_RNA) where: Base-Base interactions energy: -1199.080 where: short stacking energy: -519.223 Base-Backbone interact. energy: -4.121 local terms energy: -538.112138 where: bonds (distance) C4'-P energy: -95.862 bonds (distance) P-C4' energy: -94.602 flat angles C4'-P-C4' energy: -114.785 flat angles P-C4'-P energy: -81.510 tors. eta vs tors. theta energy: -151.353 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1694.174691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.174691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.612072 (E_RNA) where: Base-Base interactions energy: -1190.671 where: short stacking energy: -510.250 Base-Backbone interact. energy: -1.648 local terms energy: -509.292756 where: bonds (distance) C4'-P energy: -83.166 bonds (distance) P-C4' energy: -107.568 flat angles C4'-P-C4' energy: -115.464 flat angles P-C4'-P energy: -59.867 tors. eta vs tors. theta energy: -143.226 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1676.829884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.829884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.709432 (E_RNA) where: Base-Base interactions energy: -1173.341 where: short stacking energy: -514.573 Base-Backbone interact. energy: -1.632 local terms energy: -503.736265 where: bonds (distance) C4'-P energy: -88.861 bonds (distance) P-C4' energy: -88.411 flat angles C4'-P-C4' energy: -120.081 flat angles P-C4'-P energy: -57.025 tors. eta vs tors. theta energy: -149.359 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1598.731454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.731454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.704801 (E_RNA) where: Base-Base interactions energy: -1129.808 where: short stacking energy: -478.244 Base-Backbone interact. energy: -2.297 local terms energy: -468.599708 where: bonds (distance) C4'-P energy: -84.991 bonds (distance) P-C4' energy: -94.890 flat angles C4'-P-C4' energy: -90.063 flat angles P-C4'-P energy: -59.430 tors. eta vs tors. theta energy: -139.226 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1508.848488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.848488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.091862 (E_RNA) where: Base-Base interactions energy: -1067.888 where: short stacking energy: -417.413 Base-Backbone interact. energy: -3.534 local terms energy: -443.669471 where: bonds (distance) C4'-P energy: -88.028 bonds (distance) P-C4' energy: -79.412 flat angles C4'-P-C4' energy: -95.032 flat angles P-C4'-P energy: -62.019 tors. eta vs tors. theta energy: -119.178 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1425.648754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.648754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.894441 (E_RNA) where: Base-Base interactions energy: -976.081 where: short stacking energy: -364.262 Base-Backbone interact. energy: -4.454 local terms energy: -450.358960 where: bonds (distance) C4'-P energy: -72.028 bonds (distance) P-C4' energy: -108.814 flat angles C4'-P-C4' energy: -105.595 flat angles P-C4'-P energy: -64.267 tors. eta vs tors. theta energy: -99.655 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1392.370220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.370220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.924945 (E_RNA) where: Base-Base interactions energy: -972.663 where: short stacking energy: -384.675 Base-Backbone interact. energy: 6.357 local terms energy: -428.618669 where: bonds (distance) C4'-P energy: -74.322 bonds (distance) P-C4' energy: -77.091 flat angles C4'-P-C4' energy: -97.736 flat angles P-C4'-P energy: -73.074 tors. eta vs tors. theta energy: -106.395 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1276.311330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.311330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.472685 (E_RNA) where: Base-Base interactions energy: -880.329 where: short stacking energy: -346.738 Base-Backbone interact. energy: -4.178 local terms energy: -394.965078 where: bonds (distance) C4'-P energy: -79.303 bonds (distance) P-C4' energy: -99.353 flat angles C4'-P-C4' energy: -79.103 flat angles P-C4'-P energy: -53.680 tors. eta vs tors. theta energy: -83.526 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1157.414942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.414942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.014195 (E_RNA) where: Base-Base interactions energy: -835.477 where: short stacking energy: -319.261 Base-Backbone interact. energy: 8.303 local terms energy: -340.840621 where: bonds (distance) C4'-P energy: -69.630 bonds (distance) P-C4' energy: -82.366 flat angles C4'-P-C4' energy: -69.388 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 10.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1793.495982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.495982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.279751 (E_RNA) where: Base-Base interactions energy: -1249.304 where: short stacking energy: -511.973 Base-Backbone interact. energy: -1.077 local terms energy: -545.898189 where: bonds (distance) C4'-P energy: -96.676 bonds (distance) P-C4' energy: -110.229 flat angles C4'-P-C4' energy: -115.646 flat angles P-C4'-P energy: -81.061 tors. eta vs tors. theta energy: -142.287 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1757.473601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.473601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.662016 (E_RNA) where: Base-Base interactions energy: -1205.806 where: short stacking energy: -529.947 Base-Backbone interact. energy: -1.721 local terms energy: -551.135483 where: bonds (distance) C4'-P energy: -101.582 bonds (distance) P-C4' energy: -105.747 flat angles C4'-P-C4' energy: -116.171 flat angles P-C4'-P energy: -78.771 tors. eta vs tors. theta energy: -148.864 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1719.896419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.896419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.930195 (E_RNA) where: Base-Base interactions energy: -1175.034 where: short stacking energy: -498.426 Base-Backbone interact. energy: -3.250 local terms energy: -548.645515 where: bonds (distance) C4'-P energy: -106.518 bonds (distance) P-C4' energy: -113.888 flat angles C4'-P-C4' energy: -110.525 flat angles P-C4'-P energy: -72.100 tors. eta vs tors. theta energy: -145.615 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1682.632884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.632884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.589367 (E_RNA) where: Base-Base interactions energy: -1182.308 where: short stacking energy: -504.370 Base-Backbone interact. energy: -1.706 local terms energy: -500.575718 where: bonds (distance) C4'-P energy: -100.964 bonds (distance) P-C4' energy: -98.388 flat angles C4'-P-C4' energy: -89.987 flat angles P-C4'-P energy: -58.763 tors. eta vs tors. theta energy: -152.474 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1594.663748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.663748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.354083 (E_RNA) where: Base-Base interactions energy: -1083.336 where: short stacking energy: -434.964 Base-Backbone interact. energy: -1.454 local terms energy: -511.563724 where: bonds (distance) C4'-P energy: -100.902 bonds (distance) P-C4' energy: -86.706 flat angles C4'-P-C4' energy: -118.737 flat angles P-C4'-P energy: -72.388 tors. eta vs tors. theta energy: -132.831 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1476.582100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.582100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.931963 (E_RNA) where: Base-Base interactions energy: -1021.368 where: short stacking energy: -423.905 Base-Backbone interact. energy: -1.490 local terms energy: -462.073319 where: bonds (distance) C4'-P energy: -72.349 bonds (distance) P-C4' energy: -89.920 flat angles C4'-P-C4' energy: -103.410 flat angles P-C4'-P energy: -71.522 tors. eta vs tors. theta energy: -124.872 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1505.246782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.246782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.656048 (E_RNA) where: Base-Base interactions energy: -1053.904 where: short stacking energy: -443.477 Base-Backbone interact. energy: -2.225 local terms energy: -450.527291 where: bonds (distance) C4'-P energy: -76.300 bonds (distance) P-C4' energy: -85.421 flat angles C4'-P-C4' energy: -107.815 flat angles P-C4'-P energy: -62.694 tors. eta vs tors. theta energy: -118.297 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1392.422294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.422294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.399740 (E_RNA) where: Base-Base interactions energy: -948.870 where: short stacking energy: -372.072 Base-Backbone interact. energy: -2.464 local terms energy: -443.066055 where: bonds (distance) C4'-P energy: -73.399 bonds (distance) P-C4' energy: -100.908 flat angles C4'-P-C4' energy: -108.840 flat angles P-C4'-P energy: -65.987 tors. eta vs tors. theta energy: -93.933 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1313.109437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.109437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.739241 (E_RNA) where: Base-Base interactions energy: -925.129 where: short stacking energy: -395.082 Base-Backbone interact. energy: 1.878 local terms energy: -396.488444 where: bonds (distance) C4'-P energy: -82.473 bonds (distance) P-C4' energy: -81.110 flat angles C4'-P-C4' energy: -90.965 flat angles P-C4'-P energy: -49.093 tors. eta vs tors. theta energy: -92.846 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1174.096707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.096707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.685700 (E_RNA) where: Base-Base interactions energy: -827.325 where: short stacking energy: -319.554 Base-Backbone interact. energy: 1.804 local terms energy: -362.164781 where: bonds (distance) C4'-P energy: -88.714 bonds (distance) P-C4' energy: -85.496 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: 13.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1842.757097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.757097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.136044 (E_RNA) where: Base-Base interactions energy: -1295.764 where: short stacking energy: -518.976 Base-Backbone interact. energy: -1.842 local terms energy: -546.529543 where: bonds (distance) C4'-P energy: -109.219 bonds (distance) P-C4' energy: -98.694 flat angles C4'-P-C4' energy: -113.216 flat angles P-C4'-P energy: -75.326 tors. eta vs tors. theta energy: -150.074 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1748.044578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.044578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.394208 (E_RNA) where: Base-Base interactions energy: -1220.900 where: short stacking energy: -512.930 Base-Backbone interact. energy: -0.307 local terms energy: -533.186521 where: bonds (distance) C4'-P energy: -113.280 bonds (distance) P-C4' energy: -91.322 flat angles C4'-P-C4' energy: -107.981 flat angles P-C4'-P energy: -72.525 tors. eta vs tors. theta energy: -148.078 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1710.376932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.376932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.623927 (E_RNA) where: Base-Base interactions energy: -1186.872 where: short stacking energy: -525.169 Base-Backbone interact. energy: -3.092 local terms energy: -522.659423 where: bonds (distance) C4'-P energy: -103.567 bonds (distance) P-C4' energy: -90.693 flat angles C4'-P-C4' energy: -113.129 flat angles P-C4'-P energy: -63.485 tors. eta vs tors. theta energy: -151.785 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1666.644536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.644536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.668444 (E_RNA) where: Base-Base interactions energy: -1156.246 where: short stacking energy: -482.586 Base-Backbone interact. energy: -1.608 local terms energy: -509.813906 where: bonds (distance) C4'-P energy: -93.820 bonds (distance) P-C4' energy: -89.906 flat angles C4'-P-C4' energy: -105.386 flat angles P-C4'-P energy: -76.034 tors. eta vs tors. theta energy: -144.668 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1606.462505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.462505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.314028 (E_RNA) where: Base-Base interactions energy: -1104.769 where: short stacking energy: -454.946 Base-Backbone interact. energy: -3.384 local terms energy: -500.160573 where: bonds (distance) C4'-P energy: -90.091 bonds (distance) P-C4' energy: -101.118 flat angles C4'-P-C4' energy: -106.345 flat angles P-C4'-P energy: -68.591 tors. eta vs tors. theta energy: -134.017 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1517.658218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.658218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.184264 (E_RNA) where: Base-Base interactions energy: -1040.334 where: short stacking energy: -422.637 Base-Backbone interact. energy: -0.120 local terms energy: -486.730545 where: bonds (distance) C4'-P energy: -90.644 bonds (distance) P-C4' energy: -94.174 flat angles C4'-P-C4' energy: -106.355 flat angles P-C4'-P energy: -72.651 tors. eta vs tors. theta energy: -122.906 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1472.500275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.500275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.564528 (E_RNA) where: Base-Base interactions energy: -1006.943 where: short stacking energy: -398.081 Base-Backbone interact. energy: -2.192 local terms energy: -468.428949 where: bonds (distance) C4'-P energy: -83.740 bonds (distance) P-C4' energy: -97.213 flat angles C4'-P-C4' energy: -108.946 flat angles P-C4'-P energy: -61.801 tors. eta vs tors. theta energy: -116.729 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1379.757189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.757189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.212274 (E_RNA) where: Base-Base interactions energy: -952.302 where: short stacking energy: -371.069 Base-Backbone interact. energy: -2.738 local terms energy: -430.172715 where: bonds (distance) C4'-P energy: -84.034 bonds (distance) P-C4' energy: -103.671 flat angles C4'-P-C4' energy: -91.671 flat angles P-C4'-P energy: -56.056 tors. eta vs tors. theta energy: -94.741 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1282.980743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.980743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.041550 (E_RNA) where: Base-Base interactions energy: -887.051 where: short stacking energy: -350.889 Base-Backbone interact. energy: -1.145 local terms energy: -400.846175 where: bonds (distance) C4'-P energy: -83.820 bonds (distance) P-C4' energy: -98.287 flat angles C4'-P-C4' energy: -78.823 flat angles P-C4'-P energy: -50.490 tors. eta vs tors. theta energy: -89.426 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1183.889551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.889551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.143737 (E_RNA) where: Base-Base interactions energy: -820.305 where: short stacking energy: -316.984 Base-Backbone interact. energy: 5.377 local terms energy: -375.216007 where: bonds (distance) C4'-P energy: -82.147 bonds (distance) P-C4' energy: -79.502 flat angles C4'-P-C4' energy: -91.269 flat angles P-C4'-P energy: -55.057 tors. eta vs tors. theta energy: -67.241 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1834.105584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.105584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.471658 (E_RNA) where: Base-Base interactions energy: -1288.074 where: short stacking energy: -538.727 Base-Backbone interact. energy: -1.963 local terms energy: -546.434696 where: bonds (distance) C4'-P energy: -94.880 bonds (distance) P-C4' energy: -100.546 flat angles C4'-P-C4' energy: -121.734 flat angles P-C4'-P energy: -82.394 tors. eta vs tors. theta energy: -146.881 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1767.120667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.120667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.382308 (E_RNA) where: Base-Base interactions energy: -1255.941 where: short stacking energy: -526.680 Base-Backbone interact. energy: 3.215 local terms energy: -521.656507 where: bonds (distance) C4'-P energy: -85.961 bonds (distance) P-C4' energy: -107.579 flat angles C4'-P-C4' energy: -114.660 flat angles P-C4'-P energy: -67.330 tors. eta vs tors. theta energy: -146.126 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1717.929065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.929065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.510900 (E_RNA) where: Base-Base interactions energy: -1173.208 where: short stacking energy: -496.412 Base-Backbone interact. energy: -2.155 local terms energy: -544.147518 where: bonds (distance) C4'-P energy: -110.345 bonds (distance) P-C4' energy: -90.538 flat angles C4'-P-C4' energy: -114.145 flat angles P-C4'-P energy: -77.251 tors. eta vs tors. theta energy: -151.869 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1665.251839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.251839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.243283 (E_RNA) where: Base-Base interactions energy: -1135.665 where: short stacking energy: -479.373 Base-Backbone interact. energy: -2.592 local terms energy: -528.986647 where: bonds (distance) C4'-P energy: -97.632 bonds (distance) P-C4' energy: -92.733 flat angles C4'-P-C4' energy: -117.890 flat angles P-C4'-P energy: -70.768 tors. eta vs tors. theta energy: -149.963 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1572.262071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.262071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.390934 (E_RNA) where: Base-Base interactions energy: -1072.388 where: short stacking energy: -434.326 Base-Backbone interact. energy: 1.428 local terms energy: -503.430419 where: bonds (distance) C4'-P energy: -100.703 bonds (distance) P-C4' energy: -93.716 flat angles C4'-P-C4' energy: -111.072 flat angles P-C4'-P energy: -76.239 tors. eta vs tors. theta energy: -121.700 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1526.307558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.307558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.577751 (E_RNA) where: Base-Base interactions energy: -1055.401 where: short stacking energy: -444.268 Base-Backbone interact. energy: -0.518 local terms energy: -478.658916 where: bonds (distance) C4'-P energy: -73.970 bonds (distance) P-C4' energy: -96.220 flat angles C4'-P-C4' energy: -102.146 flat angles P-C4'-P energy: -70.674 tors. eta vs tors. theta energy: -135.649 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1461.775789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.775789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.288487 (E_RNA) where: Base-Base interactions energy: -1001.391 where: short stacking energy: -438.043 Base-Backbone interact. energy: -2.092 local terms energy: -460.805057 where: bonds (distance) C4'-P energy: -85.027 bonds (distance) P-C4' energy: -96.902 flat angles C4'-P-C4' energy: -106.110 flat angles P-C4'-P energy: -52.798 tors. eta vs tors. theta energy: -119.967 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1407.781888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.781888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.867566 (E_RNA) where: Base-Base interactions energy: -988.839 where: short stacking energy: -379.318 Base-Backbone interact. energy: -0.248 local terms energy: -421.780572 where: bonds (distance) C4'-P energy: -81.123 bonds (distance) P-C4' energy: -89.377 flat angles C4'-P-C4' energy: -83.122 flat angles P-C4'-P energy: -60.289 tors. eta vs tors. theta energy: -107.868 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1288.001010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.001010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.562963 (E_RNA) where: Base-Base interactions energy: -910.422 where: short stacking energy: -349.814 Base-Backbone interact. energy: 0.285 local terms energy: -379.426164 where: bonds (distance) C4'-P energy: -70.594 bonds (distance) P-C4' energy: -88.149 flat angles C4'-P-C4' energy: -87.779 flat angles P-C4'-P energy: -47.970 tors. eta vs tors. theta energy: -84.934 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1209.339430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.339430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.660982 (E_RNA) where: Base-Base interactions energy: -843.726 where: short stacking energy: -323.939 Base-Backbone interact. energy: -3.658 local terms energy: -367.277042 where: bonds (distance) C4'-P energy: -70.368 bonds (distance) P-C4' energy: -84.835 flat angles C4'-P-C4' energy: -94.135 flat angles P-C4'-P energy: -51.859 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1840.062373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.062373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.196896 (E_RNA) where: Base-Base interactions energy: -1275.499 where: short stacking energy: -517.554 Base-Backbone interact. energy: 5.388 local terms energy: -572.086499 where: bonds (distance) C4'-P energy: -110.215 bonds (distance) P-C4' energy: -109.084 flat angles C4'-P-C4' energy: -117.169 flat angles P-C4'-P energy: -77.488 tors. eta vs tors. theta energy: -158.131 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1751.977093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.977093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.396596 (E_RNA) where: Base-Base interactions energy: -1218.802 where: short stacking energy: -522.932 Base-Backbone interact. energy: -2.153 local terms energy: -532.441646 where: bonds (distance) C4'-P energy: -84.633 bonds (distance) P-C4' energy: -96.855 flat angles C4'-P-C4' energy: -116.326 flat angles P-C4'-P energy: -78.315 tors. eta vs tors. theta energy: -156.313 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1718.019299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.019299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.621382 (E_RNA) where: Base-Base interactions energy: -1209.133 where: short stacking energy: -510.183 Base-Backbone interact. energy: -3.222 local terms energy: -512.266387 where: bonds (distance) C4'-P energy: -93.967 bonds (distance) P-C4' energy: -93.369 flat angles C4'-P-C4' energy: -113.829 flat angles P-C4'-P energy: -64.433 tors. eta vs tors. theta energy: -146.669 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1696.789642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.789642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.056296 (E_RNA) where: Base-Base interactions energy: -1165.040 where: short stacking energy: -509.836 Base-Backbone interact. energy: 1.431 local terms energy: -534.446614 where: bonds (distance) C4'-P energy: -96.741 bonds (distance) P-C4' energy: -115.352 flat angles C4'-P-C4' energy: -102.466 flat angles P-C4'-P energy: -80.251 tors. eta vs tors. theta energy: -139.637 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1589.626037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.626037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.504592 (E_RNA) where: Base-Base interactions energy: -1099.200 where: short stacking energy: -473.494 Base-Backbone interact. energy: 1.238 local terms energy: -495.542201 where: bonds (distance) C4'-P energy: -92.130 bonds (distance) P-C4' energy: -91.921 flat angles C4'-P-C4' energy: -111.962 flat angles P-C4'-P energy: -60.687 tors. eta vs tors. theta energy: -138.842 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1493.887019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.887019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.891840 (E_RNA) where: Base-Base interactions energy: -1050.104 where: short stacking energy: -458.812 Base-Backbone interact. energy: 2.573 local terms energy: -462.361001 where: bonds (distance) C4'-P energy: -88.130 bonds (distance) P-C4' energy: -92.912 flat angles C4'-P-C4' energy: -102.802 flat angles P-C4'-P energy: -51.689 tors. eta vs tors. theta energy: -126.829 Dist. restrs. and SS energy: 16.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1424.146241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.146241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.862326 (E_RNA) where: Base-Base interactions energy: -979.361 where: short stacking energy: -380.650 Base-Backbone interact. energy: -2.290 local terms energy: -445.211242 where: bonds (distance) C4'-P energy: -78.211 bonds (distance) P-C4' energy: -98.200 flat angles C4'-P-C4' energy: -96.913 flat angles P-C4'-P energy: -62.901 tors. eta vs tors. theta energy: -108.987 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1415.777458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.777458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.880507 (E_RNA) where: Base-Base interactions energy: -990.921 where: short stacking energy: -415.328 Base-Backbone interact. energy: 3.360 local terms energy: -434.319793 where: bonds (distance) C4'-P energy: -76.907 bonds (distance) P-C4' energy: -85.073 flat angles C4'-P-C4' energy: -99.546 flat angles P-C4'-P energy: -63.457 tors. eta vs tors. theta energy: -109.337 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1276.965310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.965310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.304220 (E_RNA) where: Base-Base interactions energy: -907.739 where: short stacking energy: -350.223 Base-Backbone interact. energy: -1.446 local terms energy: -369.119035 where: bonds (distance) C4'-P energy: -91.456 bonds (distance) P-C4' energy: -80.654 flat angles C4'-P-C4' energy: -83.891 flat angles P-C4'-P energy: -46.062 tors. eta vs tors. theta energy: -67.056 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1168.407249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.407249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.293766 (E_RNA) where: Base-Base interactions energy: -819.126 where: short stacking energy: -303.411 Base-Backbone interact. energy: 1.105 local terms energy: -359.273066 where: bonds (distance) C4'-P energy: -90.423 bonds (distance) P-C4' energy: -101.144 flat angles C4'-P-C4' energy: -71.202 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -57.492 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1845.475959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.475959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.636854 (E_RNA) where: Base-Base interactions energy: -1297.065 where: short stacking energy: -537.550 Base-Backbone interact. energy: 5.884 local terms energy: -556.456319 where: bonds (distance) C4'-P energy: -98.604 bonds (distance) P-C4' energy: -105.190 flat angles C4'-P-C4' energy: -118.533 flat angles P-C4'-P energy: -84.807 tors. eta vs tors. theta energy: -149.322 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1793.313925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.313925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.458165 (E_RNA) where: Base-Base interactions energy: -1237.728 where: short stacking energy: -535.269 Base-Backbone interact. energy: -3.773 local terms energy: -552.957090 where: bonds (distance) C4'-P energy: -100.077 bonds (distance) P-C4' energy: -102.796 flat angles C4'-P-C4' energy: -117.775 flat angles P-C4'-P energy: -77.163 tors. eta vs tors. theta energy: -155.146 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1696.432686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.432686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.104488 (E_RNA) where: Base-Base interactions energy: -1193.417 where: short stacking energy: -472.257 Base-Backbone interact. energy: 0.409 local terms energy: -504.096709 where: bonds (distance) C4'-P energy: -79.682 bonds (distance) P-C4' energy: -99.823 flat angles C4'-P-C4' energy: -114.091 flat angles P-C4'-P energy: -67.543 tors. eta vs tors. theta energy: -142.958 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1697.100527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.100527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.978919 (E_RNA) where: Base-Base interactions energy: -1182.853 where: short stacking energy: -476.711 Base-Backbone interact. energy: -3.179 local terms energy: -519.946629 where: bonds (distance) C4'-P energy: -95.040 bonds (distance) P-C4' energy: -102.034 flat angles C4'-P-C4' energy: -110.769 flat angles P-C4'-P energy: -75.136 tors. eta vs tors. theta energy: -136.968 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1600.603814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.603814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.577280 (E_RNA) where: Base-Base interactions energy: -1101.783 where: short stacking energy: -440.665 Base-Backbone interact. energy: -1.616 local terms energy: -500.178239 where: bonds (distance) C4'-P energy: -92.962 bonds (distance) P-C4' energy: -95.007 flat angles C4'-P-C4' energy: -99.851 flat angles P-C4'-P energy: -79.014 tors. eta vs tors. theta energy: -133.344 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1514.738592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.738592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.322432 (E_RNA) where: Base-Base interactions energy: -1055.565 where: short stacking energy: -411.888 Base-Backbone interact. energy: -1.499 local terms energy: -469.258459 where: bonds (distance) C4'-P energy: -81.363 bonds (distance) P-C4' energy: -100.845 flat angles C4'-P-C4' energy: -104.612 flat angles P-C4'-P energy: -61.372 tors. eta vs tors. theta energy: -121.067 Dist. restrs. and SS energy: 11.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1472.353487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.353487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.949643 (E_RNA) where: Base-Base interactions energy: -993.748 where: short stacking energy: -413.205 Base-Backbone interact. energy: -1.193 local terms energy: -481.008384 where: bonds (distance) C4'-P energy: -97.927 bonds (distance) P-C4' energy: -91.403 flat angles C4'-P-C4' energy: -108.459 flat angles P-C4'-P energy: -68.973 tors. eta vs tors. theta energy: -114.246 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1388.194788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.194788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.777694 (E_RNA) where: Base-Base interactions energy: -957.975 where: short stacking energy: -394.806 Base-Backbone interact. energy: -2.116 local terms energy: -430.686246 where: bonds (distance) C4'-P energy: -76.310 bonds (distance) P-C4' energy: -83.895 flat angles C4'-P-C4' energy: -99.623 flat angles P-C4'-P energy: -64.709 tors. eta vs tors. theta energy: -106.150 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1202.946567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.946567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.423523 (E_RNA) where: Base-Base interactions energy: -809.519 where: short stacking energy: -304.182 Base-Backbone interact. energy: -1.518 local terms energy: -400.386919 where: bonds (distance) C4'-P energy: -83.673 bonds (distance) P-C4' energy: -103.867 flat angles C4'-P-C4' energy: -98.692 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -73.695 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1212.860105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.860105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.311482 (E_RNA) where: Base-Base interactions energy: -851.707 where: short stacking energy: -341.377 Base-Backbone interact. energy: 2.512 local terms energy: -375.116511 where: bonds (distance) C4'-P energy: -80.895 bonds (distance) P-C4' energy: -90.397 flat angles C4'-P-C4' energy: -81.826 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: 11.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1826.683381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.683381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.203792 (E_RNA) where: Base-Base interactions energy: -1272.871 where: short stacking energy: -528.388 Base-Backbone interact. energy: -0.338 local terms energy: -554.994651 where: bonds (distance) C4'-P energy: -101.759 bonds (distance) P-C4' energy: -108.904 flat angles C4'-P-C4' energy: -118.760 flat angles P-C4'-P energy: -77.898 tors. eta vs tors. theta energy: -147.674 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1794.321086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.321086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.234744 (E_RNA) where: Base-Base interactions energy: -1230.424 where: short stacking energy: -525.762 Base-Backbone interact. energy: 2.424 local terms energy: -568.234789 where: bonds (distance) C4'-P energy: -110.781 bonds (distance) P-C4' energy: -102.110 flat angles C4'-P-C4' energy: -109.140 flat angles P-C4'-P energy: -92.273 tors. eta vs tors. theta energy: -153.930 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1739.082035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.082035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.048587 (E_RNA) where: Base-Base interactions energy: -1204.942 where: short stacking energy: -516.737 Base-Backbone interact. energy: 2.237 local terms energy: -537.343875 where: bonds (distance) C4'-P energy: -99.233 bonds (distance) P-C4' energy: -99.359 flat angles C4'-P-C4' energy: -106.899 flat angles P-C4'-P energy: -79.169 tors. eta vs tors. theta energy: -152.684 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1681.782885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.782885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.757713 (E_RNA) where: Base-Base interactions energy: -1157.636 where: short stacking energy: -484.385 Base-Backbone interact. energy: -0.829 local terms energy: -531.292601 where: bonds (distance) C4'-P energy: -94.135 bonds (distance) P-C4' energy: -101.918 flat angles C4'-P-C4' energy: -108.886 flat angles P-C4'-P energy: -79.813 tors. eta vs tors. theta energy: -146.540 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1554.976225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.976225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.748107 (E_RNA) where: Base-Base interactions energy: -1084.911 where: short stacking energy: -471.580 Base-Backbone interact. energy: -1.034 local terms energy: -471.803709 where: bonds (distance) C4'-P energy: -76.255 bonds (distance) P-C4' energy: -96.752 flat angles C4'-P-C4' energy: -108.841 flat angles P-C4'-P energy: -65.052 tors. eta vs tors. theta energy: -124.904 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1489.636066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.636066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.758617 (E_RNA) where: Base-Base interactions energy: -1040.420 where: short stacking energy: -410.756 Base-Backbone interact. energy: -3.390 local terms energy: -453.948308 where: bonds (distance) C4'-P energy: -100.690 bonds (distance) P-C4' energy: -66.603 flat angles C4'-P-C4' energy: -98.229 flat angles P-C4'-P energy: -74.712 tors. eta vs tors. theta energy: -113.714 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1422.853801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.853801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.087267 (E_RNA) where: Base-Base interactions energy: -979.024 where: short stacking energy: -390.537 Base-Backbone interact. energy: -4.295 local terms energy: -441.768230 where: bonds (distance) C4'-P energy: -76.616 bonds (distance) P-C4' energy: -91.443 flat angles C4'-P-C4' energy: -95.143 flat angles P-C4'-P energy: -70.528 tors. eta vs tors. theta energy: -108.038 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1416.188880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.188880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.242957 (E_RNA) where: Base-Base interactions energy: -974.072 where: short stacking energy: -404.995 Base-Backbone interact. energy: 1.416 local terms energy: -448.586541 where: bonds (distance) C4'-P energy: -72.349 bonds (distance) P-C4' energy: -96.436 flat angles C4'-P-C4' energy: -105.751 flat angles P-C4'-P energy: -51.474 tors. eta vs tors. theta energy: -122.576 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1210.013685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.013685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.430349 (E_RNA) where: Base-Base interactions energy: -847.517 where: short stacking energy: -344.226 Base-Backbone interact. energy: 0.017 local terms energy: -366.930264 where: bonds (distance) C4'-P energy: -81.035 bonds (distance) P-C4' energy: -73.016 flat angles C4'-P-C4' energy: -93.911 flat angles P-C4'-P energy: -50.567 tors. eta vs tors. theta energy: -68.400 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1190.766817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.766817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.066312 (E_RNA) where: Base-Base interactions energy: -826.128 where: short stacking energy: -328.160 Base-Backbone interact. energy: -1.031 local terms energy: -377.907039 where: bonds (distance) C4'-P energy: -91.372 bonds (distance) P-C4' energy: -75.748 flat angles C4'-P-C4' energy: -90.655 flat angles P-C4'-P energy: -44.373 tors. eta vs tors. theta energy: -75.759 Dist. restrs. and SS energy: 14.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1823.695227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.695227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.644361 (E_RNA) where: Base-Base interactions energy: -1283.857 where: short stacking energy: -511.024 Base-Backbone interact. energy: -1.516 local terms energy: -540.271602 where: bonds (distance) C4'-P energy: -102.035 bonds (distance) P-C4' energy: -96.179 flat angles C4'-P-C4' energy: -113.604 flat angles P-C4'-P energy: -79.167 tors. eta vs tors. theta energy: -149.287 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1779.454622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.454622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.050120 (E_RNA) where: Base-Base interactions energy: -1237.528 where: short stacking energy: -546.307 Base-Backbone interact. energy: -0.548 local terms energy: -543.974059 where: bonds (distance) C4'-P energy: -77.637 bonds (distance) P-C4' energy: -101.567 flat angles C4'-P-C4' energy: -121.815 flat angles P-C4'-P energy: -85.765 tors. eta vs tors. theta energy: -157.190 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1706.494897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.494897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.334132 (E_RNA) where: Base-Base interactions energy: -1187.587 where: short stacking energy: -497.128 Base-Backbone interact. energy: -0.261 local terms energy: -519.485862 where: bonds (distance) C4'-P energy: -100.832 bonds (distance) P-C4' energy: -95.343 flat angles C4'-P-C4' energy: -106.663 flat angles P-C4'-P energy: -71.224 tors. eta vs tors. theta energy: -145.424 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1688.045950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.045950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.144053 (E_RNA) where: Base-Base interactions energy: -1177.342 where: short stacking energy: -513.303 Base-Backbone interact. energy: -2.738 local terms energy: -515.063874 where: bonds (distance) C4'-P energy: -95.045 bonds (distance) P-C4' energy: -95.933 flat angles C4'-P-C4' energy: -100.577 flat angles P-C4'-P energy: -81.426 tors. eta vs tors. theta energy: -142.083 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1544.364109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.364109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.836648 (E_RNA) where: Base-Base interactions energy: -1051.130 where: short stacking energy: -432.731 Base-Backbone interact. energy: -3.071 local terms energy: -493.635771 where: bonds (distance) C4'-P energy: -95.220 bonds (distance) P-C4' energy: -85.751 flat angles C4'-P-C4' energy: -113.703 flat angles P-C4'-P energy: -79.440 tors. eta vs tors. theta energy: -119.522 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1522.814665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.814665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.834385 (E_RNA) where: Base-Base interactions energy: -1064.317 where: short stacking energy: -445.204 Base-Backbone interact. energy: 4.073 local terms energy: -469.590131 where: bonds (distance) C4'-P energy: -107.371 bonds (distance) P-C4' energy: -66.272 flat angles C4'-P-C4' energy: -113.273 flat angles P-C4'-P energy: -63.608 tors. eta vs tors. theta energy: -119.067 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1436.687462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.687462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.367354 (E_RNA) where: Base-Base interactions energy: -1000.829 where: short stacking energy: -400.037 Base-Backbone interact. energy: 0.504 local terms energy: -439.042965 where: bonds (distance) C4'-P energy: -81.124 bonds (distance) P-C4' energy: -98.070 flat angles C4'-P-C4' energy: -92.027 flat angles P-C4'-P energy: -62.505 tors. eta vs tors. theta energy: -105.317 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1413.086049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.086049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.469622 (E_RNA) where: Base-Base interactions energy: -1000.281 where: short stacking energy: -411.900 Base-Backbone interact. energy: -1.423 local terms energy: -417.766446 where: bonds (distance) C4'-P energy: -68.873 bonds (distance) P-C4' energy: -89.515 flat angles C4'-P-C4' energy: -93.923 flat angles P-C4'-P energy: -58.232 tors. eta vs tors. theta energy: -107.223 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1270.910450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.910450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.599794 (E_RNA) where: Base-Base interactions energy: -861.761 where: short stacking energy: -334.014 Base-Backbone interact. energy: -0.485 local terms energy: -413.353752 where: bonds (distance) C4'-P energy: -87.326 bonds (distance) P-C4' energy: -96.753 flat angles C4'-P-C4' energy: -98.653 flat angles P-C4'-P energy: -62.470 tors. eta vs tors. theta energy: -68.152 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1181.949502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.949502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.588204 (E_RNA) where: Base-Base interactions energy: -823.009 where: short stacking energy: -306.992 Base-Backbone interact. energy: 1.007 local terms energy: -362.586191 where: bonds (distance) C4'-P energy: -83.125 bonds (distance) P-C4' energy: -80.652 flat angles C4'-P-C4' energy: -76.833 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -67.843 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1836.960373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.960373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.271926 (E_RNA) where: Base-Base interactions energy: -1289.723 where: short stacking energy: -524.605 Base-Backbone interact. energy: -2.253 local terms energy: -546.295806 where: bonds (distance) C4'-P energy: -100.224 bonds (distance) P-C4' energy: -108.024 flat angles C4'-P-C4' energy: -116.181 flat angles P-C4'-P energy: -75.323 tors. eta vs tors. theta energy: -146.543 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1752.428320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.428320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.449728 (E_RNA) where: Base-Base interactions energy: -1213.641 where: short stacking energy: -527.143 Base-Backbone interact. energy: -0.617 local terms energy: -540.191494 where: bonds (distance) C4'-P energy: -93.614 bonds (distance) P-C4' energy: -109.707 flat angles C4'-P-C4' energy: -115.609 flat angles P-C4'-P energy: -73.009 tors. eta vs tors. theta energy: -148.253 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1719.545966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.545966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.261751 (E_RNA) where: Base-Base interactions energy: -1185.796 where: short stacking energy: -511.535 Base-Backbone interact. energy: -0.814 local terms energy: -534.651657 where: bonds (distance) C4'-P energy: -92.953 bonds (distance) P-C4' energy: -105.083 flat angles C4'-P-C4' energy: -115.129 flat angles P-C4'-P energy: -69.279 tors. eta vs tors. theta energy: -152.209 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1688.476481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.476481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.271559 (E_RNA) where: Base-Base interactions energy: -1180.138 where: short stacking energy: -509.331 Base-Backbone interact. energy: 5.216 local terms energy: -522.350309 where: bonds (distance) C4'-P energy: -89.645 bonds (distance) P-C4' energy: -106.074 flat angles C4'-P-C4' energy: -111.301 flat angles P-C4'-P energy: -70.625 tors. eta vs tors. theta energy: -144.705 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1549.993554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.993554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.099674 (E_RNA) where: Base-Base interactions energy: -1060.499 where: short stacking energy: -442.833 Base-Backbone interact. energy: 0.543 local terms energy: -493.144118 where: bonds (distance) C4'-P energy: -91.389 bonds (distance) P-C4' energy: -98.767 flat angles C4'-P-C4' energy: -105.413 flat angles P-C4'-P energy: -76.618 tors. eta vs tors. theta energy: -120.957 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1456.981180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.981180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.243962 (E_RNA) where: Base-Base interactions energy: -1011.074 where: short stacking energy: -414.871 Base-Backbone interact. energy: -0.772 local terms energy: -453.398042 where: bonds (distance) C4'-P energy: -92.197 bonds (distance) P-C4' energy: -89.780 flat angles C4'-P-C4' energy: -92.084 flat angles P-C4'-P energy: -68.337 tors. eta vs tors. theta energy: -111.000 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1449.417005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.417005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.429522 (E_RNA) where: Base-Base interactions energy: -1015.422 where: short stacking energy: -394.696 Base-Backbone interact. energy: -0.131 local terms energy: -435.876016 where: bonds (distance) C4'-P energy: -83.206 bonds (distance) P-C4' energy: -80.598 flat angles C4'-P-C4' energy: -107.058 flat angles P-C4'-P energy: -55.607 tors. eta vs tors. theta energy: -109.407 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1402.388090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.388090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.973035 (E_RNA) where: Base-Base interactions energy: -970.069 where: short stacking energy: -415.177 Base-Backbone interact. energy: -1.837 local terms energy: -440.066862 where: bonds (distance) C4'-P energy: -84.152 bonds (distance) P-C4' energy: -95.353 flat angles C4'-P-C4' energy: -92.243 flat angles P-C4'-P energy: -57.105 tors. eta vs tors. theta energy: -111.213 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1267.193374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.193374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.454417 (E_RNA) where: Base-Base interactions energy: -908.745 where: short stacking energy: -360.589 Base-Backbone interact. energy: 2.300 local terms energy: -365.009135 where: bonds (distance) C4'-P energy: -55.868 bonds (distance) P-C4' energy: -90.603 flat angles C4'-P-C4' energy: -92.692 flat angles P-C4'-P energy: -59.636 tors. eta vs tors. theta energy: -66.210 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1194.040982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.040982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.607357 (E_RNA) where: Base-Base interactions energy: -846.094 where: short stacking energy: -314.282 Base-Backbone interact. energy: 3.545 local terms energy: -356.058371 where: bonds (distance) C4'-P energy: -83.331 bonds (distance) P-C4' energy: -75.279 flat angles C4'-P-C4' energy: -74.593 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -75.295 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1807.001109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.001109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.597202 (E_RNA) where: Base-Base interactions energy: -1270.379 where: short stacking energy: -530.560 Base-Backbone interact. energy: -2.394 local terms energy: -536.824479 where: bonds (distance) C4'-P energy: -88.868 bonds (distance) P-C4' energy: -91.627 flat angles C4'-P-C4' energy: -116.571 flat angles P-C4'-P energy: -83.675 tors. eta vs tors. theta energy: -156.083 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1729.976374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.976374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.476454 (E_RNA) where: Base-Base interactions energy: -1200.246 where: short stacking energy: -526.835 Base-Backbone interact. energy: -3.556 local terms energy: -527.674650 where: bonds (distance) C4'-P energy: -93.869 bonds (distance) P-C4' energy: -98.285 flat angles C4'-P-C4' energy: -113.613 flat angles P-C4'-P energy: -71.995 tors. eta vs tors. theta energy: -149.914 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1685.854443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.854443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.452225 (E_RNA) where: Base-Base interactions energy: -1197.491 where: short stacking energy: -517.207 Base-Backbone interact. energy: 3.688 local terms energy: -498.649849 where: bonds (distance) C4'-P energy: -89.780 bonds (distance) P-C4' energy: -87.656 flat angles C4'-P-C4' energy: -100.502 flat angles P-C4'-P energy: -75.280 tors. eta vs tors. theta energy: -145.433 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1673.112215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.112215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.046826 (E_RNA) where: Base-Base interactions energy: -1162.073 where: short stacking energy: -480.804 Base-Backbone interact. energy: 0.151 local terms energy: -512.125049 where: bonds (distance) C4'-P energy: -98.128 bonds (distance) P-C4' energy: -81.857 flat angles C4'-P-C4' energy: -118.568 flat angles P-C4'-P energy: -68.416 tors. eta vs tors. theta energy: -145.156 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1574.236239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.236239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.916389 (E_RNA) where: Base-Base interactions energy: -1097.240 where: short stacking energy: -452.161 Base-Backbone interact. energy: -1.023 local terms energy: -477.653393 where: bonds (distance) C4'-P energy: -88.043 bonds (distance) P-C4' energy: -96.881 flat angles C4'-P-C4' energy: -104.318 flat angles P-C4'-P energy: -58.530 tors. eta vs tors. theta energy: -129.882 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1477.226377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.226377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.651007 (E_RNA) where: Base-Base interactions energy: -1038.694 where: short stacking energy: -419.900 Base-Backbone interact. energy: -0.424 local terms energy: -445.533431 where: bonds (distance) C4'-P energy: -73.612 bonds (distance) P-C4' energy: -78.819 flat angles C4'-P-C4' energy: -104.201 flat angles P-C4'-P energy: -64.554 tors. eta vs tors. theta energy: -124.348 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1461.218673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.218673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.427140 (E_RNA) where: Base-Base interactions energy: -1006.536 where: short stacking energy: -392.813 Base-Backbone interact. energy: -1.119 local terms energy: -455.772244 where: bonds (distance) C4'-P energy: -87.571 bonds (distance) P-C4' energy: -84.416 flat angles C4'-P-C4' energy: -107.437 flat angles P-C4'-P energy: -64.740 tors. eta vs tors. theta energy: -111.608 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1377.269466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.269466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.855678 (E_RNA) where: Base-Base interactions energy: -950.671 where: short stacking energy: -383.986 Base-Backbone interact. energy: -0.091 local terms energy: -437.094052 where: bonds (distance) C4'-P energy: -91.141 bonds (distance) P-C4' energy: -89.492 flat angles C4'-P-C4' energy: -92.937 flat angles P-C4'-P energy: -65.714 tors. eta vs tors. theta energy: -97.810 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1255.883240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.883240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.667437 (E_RNA) where: Base-Base interactions energy: -897.147 where: short stacking energy: -351.531 Base-Backbone interact. energy: 6.917 local terms energy: -368.437699 where: bonds (distance) C4'-P energy: -77.484 bonds (distance) P-C4' energy: -89.048 flat angles C4'-P-C4' energy: -79.242 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -76.242 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1187.181850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.181850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.456380 (E_RNA) where: Base-Base interactions energy: -823.465 where: short stacking energy: -317.303 Base-Backbone interact. energy: 0.835 local terms energy: -373.826462 where: bonds (distance) C4'-P energy: -88.634 bonds (distance) P-C4' energy: -65.789 flat angles C4'-P-C4' energy: -85.542 flat angles P-C4'-P energy: -57.421 tors. eta vs tors. theta energy: -76.440 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1801.001335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.001335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.808072 (E_RNA) where: Base-Base interactions energy: -1275.111 where: short stacking energy: -519.752 Base-Backbone interact. energy: -2.378 local terms energy: -526.318559 where: bonds (distance) C4'-P energy: -100.472 bonds (distance) P-C4' energy: -93.469 flat angles C4'-P-C4' energy: -112.017 flat angles P-C4'-P energy: -75.435 tors. eta vs tors. theta energy: -144.925 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1746.129901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.129901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.965202 (E_RNA) where: Base-Base interactions energy: -1206.198 where: short stacking energy: -518.385 Base-Backbone interact. energy: -0.593 local terms energy: -540.173707 where: bonds (distance) C4'-P energy: -101.565 bonds (distance) P-C4' energy: -105.094 flat angles C4'-P-C4' energy: -110.924 flat angles P-C4'-P energy: -78.605 tors. eta vs tors. theta energy: -143.986 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1732.329772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.329772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.694644 (E_RNA) where: Base-Base interactions energy: -1203.152 where: short stacking energy: -512.949 Base-Backbone interact. energy: -0.969 local terms energy: -535.573601 where: bonds (distance) C4'-P energy: -95.706 bonds (distance) P-C4' energy: -103.162 flat angles C4'-P-C4' energy: -110.213 flat angles P-C4'-P energy: -72.756 tors. eta vs tors. theta energy: -153.737 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1647.312333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.312333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.602308 (E_RNA) where: Base-Base interactions energy: -1125.317 where: short stacking energy: -471.130 Base-Backbone interact. energy: -2.255 local terms energy: -521.029629 where: bonds (distance) C4'-P energy: -93.900 bonds (distance) P-C4' energy: -90.910 flat angles C4'-P-C4' energy: -124.224 flat angles P-C4'-P energy: -77.257 tors. eta vs tors. theta energy: -134.738 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1551.456869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.456869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.059162 (E_RNA) where: Base-Base interactions energy: -1088.365 where: short stacking energy: -424.432 Base-Backbone interact. energy: -2.625 local terms energy: -461.069266 where: bonds (distance) C4'-P energy: -93.216 bonds (distance) P-C4' energy: -86.859 flat angles C4'-P-C4' energy: -97.861 flat angles P-C4'-P energy: -57.160 tors. eta vs tors. theta energy: -125.973 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1494.012967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.012967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.186486 (E_RNA) where: Base-Base interactions energy: -1034.850 where: short stacking energy: -408.543 Base-Backbone interact. energy: -2.930 local terms energy: -459.407102 where: bonds (distance) C4'-P energy: -85.999 bonds (distance) P-C4' energy: -98.299 flat angles C4'-P-C4' energy: -110.862 flat angles P-C4'-P energy: -51.749 tors. eta vs tors. theta energy: -112.498 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1442.845372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.845372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.918146 (E_RNA) where: Base-Base interactions energy: -993.181 where: short stacking energy: -407.021 Base-Backbone interact. energy: 1.922 local terms energy: -460.658856 where: bonds (distance) C4'-P energy: -78.894 bonds (distance) P-C4' energy: -97.916 flat angles C4'-P-C4' energy: -92.862 flat angles P-C4'-P energy: -70.436 tors. eta vs tors. theta energy: -120.551 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1386.791183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.791183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.770335 (E_RNA) where: Base-Base interactions energy: -1006.560 where: short stacking energy: -413.359 Base-Backbone interact. energy: -1.909 local terms energy: -383.301488 where: bonds (distance) C4'-P energy: -72.927 bonds (distance) P-C4' energy: -77.908 flat angles C4'-P-C4' energy: -77.140 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -108.215 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1268.822195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.822195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.627589 (E_RNA) where: Base-Base interactions energy: -872.135 where: short stacking energy: -338.624 Base-Backbone interact. energy: -4.194 local terms energy: -394.298488 where: bonds (distance) C4'-P energy: -75.531 bonds (distance) P-C4' energy: -76.323 flat angles C4'-P-C4' energy: -95.850 flat angles P-C4'-P energy: -80.101 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1214.516910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.516910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.619521 (E_RNA) where: Base-Base interactions energy: -859.920 where: short stacking energy: -321.435 Base-Backbone interact. energy: 4.224 local terms energy: -363.923094 where: bonds (distance) C4'-P energy: -75.403 bonds (distance) P-C4' energy: -87.446 flat angles C4'-P-C4' energy: -83.076 flat angles P-C4'-P energy: -51.940 tors. eta vs tors. theta energy: -66.058 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1795.499390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.499390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.111804 (E_RNA) where: Base-Base interactions energy: -1245.907 where: short stacking energy: -526.355 Base-Backbone interact. energy: 1.352 local terms energy: -552.556767 where: bonds (distance) C4'-P energy: -93.948 bonds (distance) P-C4' energy: -107.042 flat angles C4'-P-C4' energy: -120.844 flat angles P-C4'-P energy: -77.736 tors. eta vs tors. theta energy: -152.987 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1742.538705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.538705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.983729 (E_RNA) where: Base-Base interactions energy: -1225.618 where: short stacking energy: -542.966 Base-Backbone interact. energy: -1.635 local terms energy: -517.730660 where: bonds (distance) C4'-P energy: -73.450 bonds (distance) P-C4' energy: -105.041 flat angles C4'-P-C4' energy: -107.101 flat angles P-C4'-P energy: -78.991 tors. eta vs tors. theta energy: -153.147 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1711.655951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.655951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.444842 (E_RNA) where: Base-Base interactions energy: -1169.785 where: short stacking energy: -489.481 Base-Backbone interact. energy: -1.493 local terms energy: -541.166431 where: bonds (distance) C4'-P energy: -98.899 bonds (distance) P-C4' energy: -110.853 flat angles C4'-P-C4' energy: -109.104 flat angles P-C4'-P energy: -79.333 tors. eta vs tors. theta energy: -142.977 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1690.399232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.399232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.656224 (E_RNA) where: Base-Base interactions energy: -1172.561 where: short stacking energy: -488.343 Base-Backbone interact. energy: -1.844 local terms energy: -522.250973 where: bonds (distance) C4'-P energy: -98.526 bonds (distance) P-C4' energy: -92.783 flat angles C4'-P-C4' energy: -112.165 flat angles P-C4'-P energy: -64.950 tors. eta vs tors. theta energy: -153.827 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1545.552538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.552538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.372348 (E_RNA) where: Base-Base interactions energy: -1082.096 where: short stacking energy: -448.866 Base-Backbone interact. energy: 1.242 local terms energy: -466.519164 where: bonds (distance) C4'-P energy: -92.343 bonds (distance) P-C4' energy: -89.322 flat angles C4'-P-C4' energy: -97.847 flat angles P-C4'-P energy: -58.136 tors. eta vs tors. theta energy: -128.871 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1480.416321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.416321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.423837 (E_RNA) where: Base-Base interactions energy: -1028.710 where: short stacking energy: -420.262 Base-Backbone interact. energy: -2.577 local terms energy: -451.136496 where: bonds (distance) C4'-P energy: -78.985 bonds (distance) P-C4' energy: -95.499 flat angles C4'-P-C4' energy: -103.230 flat angles P-C4'-P energy: -61.084 tors. eta vs tors. theta energy: -112.339 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1452.470930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.470930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.481855 (E_RNA) where: Base-Base interactions energy: -1006.741 where: short stacking energy: -403.597 Base-Backbone interact. energy: 1.533 local terms energy: -457.274361 where: bonds (distance) C4'-P energy: -89.741 bonds (distance) P-C4' energy: -82.292 flat angles C4'-P-C4' energy: -100.771 flat angles P-C4'-P energy: -60.792 tors. eta vs tors. theta energy: -123.677 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1392.897197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.897197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.552455 (E_RNA) where: Base-Base interactions energy: -968.686 where: short stacking energy: -393.763 Base-Backbone interact. energy: -1.227 local terms energy: -426.639245 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -92.816 flat angles C4'-P-C4' energy: -102.549 flat angles P-C4'-P energy: -63.270 tors. eta vs tors. theta energy: -103.890 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1248.983349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.983349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.143198 (E_RNA) where: Base-Base interactions energy: -870.975 where: short stacking energy: -353.592 Base-Backbone interact. energy: 2.002 local terms energy: -383.170323 where: bonds (distance) C4'-P energy: -79.544 bonds (distance) P-C4' energy: -99.217 flat angles C4'-P-C4' energy: -75.159 flat angles P-C4'-P energy: -52.848 tors. eta vs tors. theta energy: -76.401 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1291.234939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.234939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.480148 (E_RNA) where: Base-Base interactions energy: -925.488 where: short stacking energy: -359.908 Base-Backbone interact. energy: 1.459 local terms energy: -368.451422 where: bonds (distance) C4'-P energy: -79.429 bonds (distance) P-C4' energy: -70.733 flat angles C4'-P-C4' energy: -88.623 flat angles P-C4'-P energy: -59.267 tors. eta vs tors. theta energy: -70.399 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1816.939131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.939131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.238830 (E_RNA) where: Base-Base interactions energy: -1258.515 where: short stacking energy: -514.209 Base-Backbone interact. energy: -2.242 local terms energy: -557.481432 where: bonds (distance) C4'-P energy: -103.299 bonds (distance) P-C4' energy: -96.141 flat angles C4'-P-C4' energy: -120.341 flat angles P-C4'-P energy: -92.303 tors. eta vs tors. theta energy: -145.397 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1773.924314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.924314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.605145 (E_RNA) where: Base-Base interactions energy: -1208.658 where: short stacking energy: -506.982 Base-Backbone interact. energy: 4.369 local terms energy: -571.315825 where: bonds (distance) C4'-P energy: -98.120 bonds (distance) P-C4' energy: -109.196 flat angles C4'-P-C4' energy: -122.318 flat angles P-C4'-P energy: -85.795 tors. eta vs tors. theta energy: -155.886 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1718.491137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.491137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.655985 (E_RNA) where: Base-Base interactions energy: -1169.885 where: short stacking energy: -495.737 Base-Backbone interact. energy: -2.788 local terms energy: -546.983510 where: bonds (distance) C4'-P energy: -105.525 bonds (distance) P-C4' energy: -103.359 flat angles C4'-P-C4' energy: -107.747 flat angles P-C4'-P energy: -78.631 tors. eta vs tors. theta energy: -151.722 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1654.804293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.804293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.768955 (E_RNA) where: Base-Base interactions energy: -1148.505 where: short stacking energy: -476.601 Base-Backbone interact. energy: -1.549 local terms energy: -510.714443 where: bonds (distance) C4'-P energy: -97.741 bonds (distance) P-C4' energy: -95.942 flat angles C4'-P-C4' energy: -99.205 flat angles P-C4'-P energy: -70.531 tors. eta vs tors. theta energy: -147.295 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1572.239511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.239511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.230951 (E_RNA) where: Base-Base interactions energy: -1082.172 where: short stacking energy: -454.918 Base-Backbone interact. energy: -1.934 local terms energy: -489.125242 where: bonds (distance) C4'-P energy: -79.834 bonds (distance) P-C4' energy: -96.681 flat angles C4'-P-C4' energy: -108.955 flat angles P-C4'-P energy: -74.420 tors. eta vs tors. theta energy: -129.235 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1511.535695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.535695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.488214 (E_RNA) where: Base-Base interactions energy: -1048.853 where: short stacking energy: -446.388 Base-Backbone interact. energy: -3.791 local terms energy: -465.844032 where: bonds (distance) C4'-P energy: -94.832 bonds (distance) P-C4' energy: -87.981 flat angles C4'-P-C4' energy: -92.262 flat angles P-C4'-P energy: -66.888 tors. eta vs tors. theta energy: -123.880 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1488.086583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.086583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.940805 (E_RNA) where: Base-Base interactions energy: -1036.569 where: short stacking energy: -430.481 Base-Backbone interact. energy: -2.577 local terms energy: -452.795303 where: bonds (distance) C4'-P energy: -87.236 bonds (distance) P-C4' energy: -94.684 flat angles C4'-P-C4' energy: -93.600 flat angles P-C4'-P energy: -59.103 tors. eta vs tors. theta energy: -118.172 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1407.117817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.117817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.848380 (E_RNA) where: Base-Base interactions energy: -996.888 where: short stacking energy: -409.482 Base-Backbone interact. energy: -3.985 local terms energy: -408.976102 where: bonds (distance) C4'-P energy: -76.366 bonds (distance) P-C4' energy: -84.891 flat angles C4'-P-C4' energy: -87.461 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -114.983 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1293.847373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.847373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.062063 (E_RNA) where: Base-Base interactions energy: -921.533 where: short stacking energy: -371.820 Base-Backbone interact. energy: -2.259 local terms energy: -379.270415 where: bonds (distance) C4'-P energy: -70.979 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -105.722 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -97.131 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1204.727807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.727807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.339994 (E_RNA) where: Base-Base interactions energy: -845.796 where: short stacking energy: -333.143 Base-Backbone interact. energy: 7.732 local terms energy: -370.275999 where: bonds (distance) C4'-P energy: -77.831 bonds (distance) P-C4' energy: -92.914 flat angles C4'-P-C4' energy: -66.641 flat angles P-C4'-P energy: -55.511 tors. eta vs tors. theta energy: -77.379 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1800.841905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.841905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.236721 (E_RNA) where: Base-Base interactions energy: -1269.797 where: short stacking energy: -506.093 Base-Backbone interact. energy: -1.758 local terms energy: -531.681719 where: bonds (distance) C4'-P energy: -95.952 bonds (distance) P-C4' energy: -94.121 flat angles C4'-P-C4' energy: -125.590 flat angles P-C4'-P energy: -67.041 tors. eta vs tors. theta energy: -148.977 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1756.194689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.194689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.050122 (E_RNA) where: Base-Base interactions energy: -1220.413 where: short stacking energy: -511.140 Base-Backbone interact. energy: -1.263 local terms energy: -536.374864 where: bonds (distance) C4'-P energy: -93.724 bonds (distance) P-C4' energy: -92.584 flat angles C4'-P-C4' energy: -122.367 flat angles P-C4'-P energy: -74.002 tors. eta vs tors. theta energy: -153.700 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1708.544600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.544600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.271331 (E_RNA) where: Base-Base interactions energy: -1187.355 where: short stacking energy: -498.081 Base-Backbone interact. energy: -4.612 local terms energy: -524.304673 where: bonds (distance) C4'-P energy: -102.657 bonds (distance) P-C4' energy: -96.989 flat angles C4'-P-C4' energy: -112.461 flat angles P-C4'-P energy: -75.098 tors. eta vs tors. theta energy: -137.100 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1699.186469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.186469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.202747 (E_RNA) where: Base-Base interactions energy: -1172.117 where: short stacking energy: -513.439 Base-Backbone interact. energy: -0.590 local terms energy: -527.496151 where: bonds (distance) C4'-P energy: -82.721 bonds (distance) P-C4' energy: -92.678 flat angles C4'-P-C4' energy: -111.318 flat angles P-C4'-P energy: -81.972 tors. eta vs tors. theta energy: -158.806 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1542.485378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.485378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.070025 (E_RNA) where: Base-Base interactions energy: -1082.540 where: short stacking energy: -441.844 Base-Backbone interact. energy: 0.399 local terms energy: -466.928836 where: bonds (distance) C4'-P energy: -81.888 bonds (distance) P-C4' energy: -99.550 flat angles C4'-P-C4' energy: -101.395 flat angles P-C4'-P energy: -65.269 tors. eta vs tors. theta energy: -118.826 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1553.213521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.213521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.392415 (E_RNA) where: Base-Base interactions energy: -1047.707 where: short stacking energy: -430.191 Base-Backbone interact. energy: -1.267 local terms energy: -507.418201 where: bonds (distance) C4'-P energy: -94.863 bonds (distance) P-C4' energy: -95.933 flat angles C4'-P-C4' energy: -106.086 flat angles P-C4'-P energy: -69.837 tors. eta vs tors. theta energy: -140.699 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1515.884345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.884345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.840869 (E_RNA) where: Base-Base interactions energy: -1063.237 where: short stacking energy: -438.140 Base-Backbone interact. energy: 2.995 local terms energy: -458.598929 where: bonds (distance) C4'-P energy: -93.093 bonds (distance) P-C4' energy: -82.101 flat angles C4'-P-C4' energy: -100.779 flat angles P-C4'-P energy: -63.004 tors. eta vs tors. theta energy: -119.621 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1413.561574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.561574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.412545 (E_RNA) where: Base-Base interactions energy: -994.136 where: short stacking energy: -408.646 Base-Backbone interact. energy: -1.956 local terms energy: -424.320218 where: bonds (distance) C4'-P energy: -82.092 bonds (distance) P-C4' energy: -88.336 flat angles C4'-P-C4' energy: -88.350 flat angles P-C4'-P energy: -58.592 tors. eta vs tors. theta energy: -106.950 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1281.855570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.855570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.606135 (E_RNA) where: Base-Base interactions energy: -885.905 where: short stacking energy: -351.308 Base-Backbone interact. energy: -3.430 local terms energy: -396.271672 where: bonds (distance) C4'-P energy: -72.699 bonds (distance) P-C4' energy: -92.267 flat angles C4'-P-C4' energy: -82.965 flat angles P-C4'-P energy: -54.817 tors. eta vs tors. theta energy: -93.523 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1212.665055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.665055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.255673 (E_RNA) where: Base-Base interactions energy: -822.024 where: short stacking energy: -321.530 Base-Backbone interact. energy: -0.575 local terms energy: -392.656256 where: bonds (distance) C4'-P energy: -88.442 bonds (distance) P-C4' energy: -78.378 flat angles C4'-P-C4' energy: -80.477 flat angles P-C4'-P energy: -65.900 tors. eta vs tors. theta energy: -79.459 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1797.732384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.732384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.396934 (E_RNA) where: Base-Base interactions energy: -1259.133 where: short stacking energy: -524.889 Base-Backbone interact. energy: -2.306 local terms energy: -539.957426 where: bonds (distance) C4'-P energy: -108.038 bonds (distance) P-C4' energy: -96.856 flat angles C4'-P-C4' energy: -118.329 flat angles P-C4'-P energy: -65.824 tors. eta vs tors. theta energy: -150.911 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1756.260147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.260147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.601275 (E_RNA) where: Base-Base interactions energy: -1183.951 where: short stacking energy: -499.164 Base-Backbone interact. energy: 0.605 local terms energy: -574.255587 where: bonds (distance) C4'-P energy: -106.033 bonds (distance) P-C4' energy: -113.305 flat angles C4'-P-C4' energy: -123.075 flat angles P-C4'-P energy: -81.269 tors. eta vs tors. theta energy: -150.574 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1698.540138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.540138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.214047 (E_RNA) where: Base-Base interactions energy: -1177.043 where: short stacking energy: -495.826 Base-Backbone interact. energy: -4.453 local terms energy: -523.718015 where: bonds (distance) C4'-P energy: -96.462 bonds (distance) P-C4' energy: -99.555 flat angles C4'-P-C4' energy: -119.145 flat angles P-C4'-P energy: -66.603 tors. eta vs tors. theta energy: -141.954 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1653.194614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.194614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.416456 (E_RNA) where: Base-Base interactions energy: -1128.139 where: short stacking energy: -460.574 Base-Backbone interact. energy: -1.511 local terms energy: -525.765654 where: bonds (distance) C4'-P energy: -100.049 bonds (distance) P-C4' energy: -101.694 flat angles C4'-P-C4' energy: -111.934 flat angles P-C4'-P energy: -75.655 tors. eta vs tors. theta energy: -136.433 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1578.718099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.718099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.261622 (E_RNA) where: Base-Base interactions energy: -1095.123 where: short stacking energy: -443.900 Base-Backbone interact. energy: -2.336 local terms energy: -489.803206 where: bonds (distance) C4'-P energy: -75.223 bonds (distance) P-C4' energy: -89.313 flat angles C4'-P-C4' energy: -109.258 flat angles P-C4'-P energy: -83.818 tors. eta vs tors. theta energy: -132.190 Dist. restrs. and SS energy: 8.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1527.879881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.879881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.441557 (E_RNA) where: Base-Base interactions energy: -1039.543 where: short stacking energy: -425.752 Base-Backbone interact. energy: -3.235 local terms energy: -489.663304 where: bonds (distance) C4'-P energy: -88.178 bonds (distance) P-C4' energy: -100.546 flat angles C4'-P-C4' energy: -108.859 flat angles P-C4'-P energy: -67.603 tors. eta vs tors. theta energy: -124.477 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1494.994043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.994043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.488428 (E_RNA) where: Base-Base interactions energy: -1060.040 where: short stacking energy: -420.425 Base-Backbone interact. energy: -3.070 local terms energy: -434.378231 where: bonds (distance) C4'-P energy: -77.162 bonds (distance) P-C4' energy: -92.374 flat angles C4'-P-C4' energy: -88.389 flat angles P-C4'-P energy: -58.452 tors. eta vs tors. theta energy: -118.001 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1373.642006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.642006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.333203 (E_RNA) where: Base-Base interactions energy: -942.796 where: short stacking energy: -391.291 Base-Backbone interact. energy: -3.413 local terms energy: -433.123532 where: bonds (distance) C4'-P energy: -81.360 bonds (distance) P-C4' energy: -78.643 flat angles C4'-P-C4' energy: -100.322 flat angles P-C4'-P energy: -59.154 tors. eta vs tors. theta energy: -113.645 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1276.269243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.269243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.154385 (E_RNA) where: Base-Base interactions energy: -876.825 where: short stacking energy: -356.589 Base-Backbone interact. energy: -1.337 local terms energy: -404.992174 where: bonds (distance) C4'-P energy: -86.699 bonds (distance) P-C4' energy: -86.980 flat angles C4'-P-C4' energy: -77.144 flat angles P-C4'-P energy: -65.147 tors. eta vs tors. theta energy: -89.023 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1176.405695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.405695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.467023 (E_RNA) where: Base-Base interactions energy: -785.011 where: short stacking energy: -284.630 Base-Backbone interact. energy: -1.479 local terms energy: -393.976726 where: bonds (distance) C4'-P energy: -95.545 bonds (distance) P-C4' energy: -81.943 flat angles C4'-P-C4' energy: -85.734 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -83.340 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1785.571161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.571161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.807166 (E_RNA) where: Base-Base interactions energy: -1215.457 where: short stacking energy: -496.615 Base-Backbone interact. energy: -2.896 local terms energy: -568.454819 where: bonds (distance) C4'-P energy: -109.834 bonds (distance) P-C4' energy: -106.085 flat angles C4'-P-C4' energy: -113.314 flat angles P-C4'-P energy: -83.899 tors. eta vs tors. theta energy: -155.323 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1770.322466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.322466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.253230 (E_RNA) where: Base-Base interactions energy: -1214.474 where: short stacking energy: -509.566 Base-Backbone interact. energy: -0.109 local terms energy: -556.669795 where: bonds (distance) C4'-P energy: -89.117 bonds (distance) P-C4' energy: -115.459 flat angles C4'-P-C4' energy: -124.138 flat angles P-C4'-P energy: -78.708 tors. eta vs tors. theta energy: -149.248 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1707.994083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.994083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.415643 (E_RNA) where: Base-Base interactions energy: -1180.244 where: short stacking energy: -515.721 Base-Backbone interact. energy: -4.868 local terms energy: -524.303926 where: bonds (distance) C4'-P energy: -107.337 bonds (distance) P-C4' energy: -100.863 flat angles C4'-P-C4' energy: -96.133 flat angles P-C4'-P energy: -74.482 tors. eta vs tors. theta energy: -145.489 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1628.848275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.848275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.296600 (E_RNA) where: Base-Base interactions energy: -1123.126 where: short stacking energy: -473.800 Base-Backbone interact. energy: -1.096 local terms energy: -512.074572 where: bonds (distance) C4'-P energy: -103.074 bonds (distance) P-C4' energy: -101.365 flat angles C4'-P-C4' energy: -108.120 flat angles P-C4'-P energy: -72.105 tors. eta vs tors. theta energy: -127.409 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1533.179624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.179624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.949321 (E_RNA) where: Base-Base interactions energy: -1066.348 where: short stacking energy: -437.847 Base-Backbone interact. energy: -0.816 local terms energy: -468.785301 where: bonds (distance) C4'-P energy: -80.165 bonds (distance) P-C4' energy: -97.307 flat angles C4'-P-C4' energy: -110.743 flat angles P-C4'-P energy: -58.040 tors. eta vs tors. theta energy: -122.530 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1539.778201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.778201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.839380 (E_RNA) where: Base-Base interactions energy: -1062.792 where: short stacking energy: -432.641 Base-Backbone interact. energy: -2.105 local terms energy: -485.942932 where: bonds (distance) C4'-P energy: -86.656 bonds (distance) P-C4' energy: -97.608 flat angles C4'-P-C4' energy: -107.564 flat angles P-C4'-P energy: -72.446 tors. eta vs tors. theta energy: -121.668 Dist. restrs. and SS energy: 11.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1461.597063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.597063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.257487 (E_RNA) where: Base-Base interactions energy: -1036.865 where: short stacking energy: -401.812 Base-Backbone interact. energy: -1.886 local terms energy: -427.506989 where: bonds (distance) C4'-P energy: -60.492 bonds (distance) P-C4' energy: -93.656 flat angles C4'-P-C4' energy: -92.848 flat angles P-C4'-P energy: -60.208 tors. eta vs tors. theta energy: -120.302 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1407.915804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.915804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.381324 (E_RNA) where: Base-Base interactions energy: -978.021 where: short stacking energy: -402.880 Base-Backbone interact. energy: -0.458 local terms energy: -432.902262 where: bonds (distance) C4'-P energy: -96.094 bonds (distance) P-C4' energy: -78.028 flat angles C4'-P-C4' energy: -103.039 flat angles P-C4'-P energy: -51.077 tors. eta vs tors. theta energy: -104.663 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1270.168820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.168820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.611154 (E_RNA) where: Base-Base interactions energy: -898.289 where: short stacking energy: -334.444 Base-Backbone interact. energy: -1.931 local terms energy: -373.391319 where: bonds (distance) C4'-P energy: -76.502 bonds (distance) P-C4' energy: -80.399 flat angles C4'-P-C4' energy: -84.253 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -87.872 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1197.186516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.186516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.998468 (E_RNA) where: Base-Base interactions energy: -832.070 where: short stacking energy: -308.660 Base-Backbone interact. energy: 2.797 local terms energy: -374.725361 where: bonds (distance) C4'-P energy: -86.706 bonds (distance) P-C4' energy: -83.045 flat angles C4'-P-C4' energy: -78.523 flat angles P-C4'-P energy: -48.630 tors. eta vs tors. theta energy: -77.822 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1792.286874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.286874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.404302 (E_RNA) where: Base-Base interactions energy: -1248.244 where: short stacking energy: -529.384 Base-Backbone interact. energy: -4.784 local terms energy: -541.376116 where: bonds (distance) C4'-P energy: -94.156 bonds (distance) P-C4' energy: -111.813 flat angles C4'-P-C4' energy: -110.933 flat angles P-C4'-P energy: -71.675 tors. eta vs tors. theta energy: -152.799 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1744.133834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.133834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.835940 (E_RNA) where: Base-Base interactions energy: -1202.939 where: short stacking energy: -504.386 Base-Backbone interact. energy: 6.002 local terms energy: -549.899111 where: bonds (distance) C4'-P energy: -106.411 bonds (distance) P-C4' energy: -108.439 flat angles C4'-P-C4' energy: -115.624 flat angles P-C4'-P energy: -72.705 tors. eta vs tors. theta energy: -146.721 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1722.615115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.615115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.907420 (E_RNA) where: Base-Base interactions energy: -1189.995 where: short stacking energy: -515.101 Base-Backbone interact. energy: 3.515 local terms energy: -537.428137 where: bonds (distance) C4'-P energy: -103.942 bonds (distance) P-C4' energy: -101.475 flat angles C4'-P-C4' energy: -106.974 flat angles P-C4'-P energy: -75.821 tors. eta vs tors. theta energy: -149.216 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1677.496968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.496968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.511874 (E_RNA) where: Base-Base interactions energy: -1160.304 where: short stacking energy: -485.695 Base-Backbone interact. energy: -1.856 local terms energy: -522.351497 where: bonds (distance) C4'-P energy: -92.221 bonds (distance) P-C4' energy: -93.053 flat angles C4'-P-C4' energy: -110.412 flat angles P-C4'-P energy: -79.693 tors. eta vs tors. theta energy: -146.972 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1604.872886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.872886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.238364 (E_RNA) where: Base-Base interactions energy: -1098.663 where: short stacking energy: -463.461 Base-Backbone interact. energy: -1.838 local terms energy: -505.736760 where: bonds (distance) C4'-P energy: -87.256 bonds (distance) P-C4' energy: -104.222 flat angles C4'-P-C4' energy: -107.714 flat angles P-C4'-P energy: -64.941 tors. eta vs tors. theta energy: -141.604 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1551.769209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.769209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.799491 (E_RNA) where: Base-Base interactions energy: -1072.360 where: short stacking energy: -439.198 Base-Backbone interact. energy: 0.864 local terms energy: -492.303875 where: bonds (distance) C4'-P energy: -100.518 bonds (distance) P-C4' energy: -86.776 flat angles C4'-P-C4' energy: -99.818 flat angles P-C4'-P energy: -70.604 tors. eta vs tors. theta energy: -134.589 Dist. restrs. and SS energy: 12.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1428.582088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.582088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.377961 (E_RNA) where: Base-Base interactions energy: -982.539 where: short stacking energy: -391.697 Base-Backbone interact. energy: -1.382 local terms energy: -447.456796 where: bonds (distance) C4'-P energy: -72.724 bonds (distance) P-C4' energy: -91.561 flat angles C4'-P-C4' energy: -106.963 flat angles P-C4'-P energy: -62.305 tors. eta vs tors. theta energy: -113.903 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1377.233675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.233675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.080492 (E_RNA) where: Base-Base interactions energy: -963.071 where: short stacking energy: -373.831 Base-Backbone interact. energy: 2.553 local terms energy: -420.561640 where: bonds (distance) C4'-P energy: -96.370 bonds (distance) P-C4' energy: -75.810 flat angles C4'-P-C4' energy: -102.964 flat angles P-C4'-P energy: -52.304 tors. eta vs tors. theta energy: -93.113 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1261.083293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.083293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.560439 (E_RNA) where: Base-Base interactions energy: -874.695 where: short stacking energy: -352.194 Base-Backbone interact. energy: -1.669 local terms energy: -388.196658 where: bonds (distance) C4'-P energy: -83.758 bonds (distance) P-C4' energy: -88.222 flat angles C4'-P-C4' energy: -85.905 flat angles P-C4'-P energy: -50.320 tors. eta vs tors. theta energy: -79.992 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1168.330335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.330335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.136106 (E_RNA) where: Base-Base interactions energy: -800.878 where: short stacking energy: -313.887 Base-Backbone interact. energy: 0.945 local terms energy: -372.202463 where: bonds (distance) C4'-P energy: -78.199 bonds (distance) P-C4' energy: -86.377 flat angles C4'-P-C4' energy: -88.858 flat angles P-C4'-P energy: -49.110 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1785.238843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.238843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.446369 (E_RNA) where: Base-Base interactions energy: -1243.918 where: short stacking energy: -510.792 Base-Backbone interact. energy: -0.224 local terms energy: -543.303730 where: bonds (distance) C4'-P energy: -115.296 bonds (distance) P-C4' energy: -99.375 flat angles C4'-P-C4' energy: -114.321 flat angles P-C4'-P energy: -75.199 tors. eta vs tors. theta energy: -139.113 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1771.751673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.751673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.928914 (E_RNA) where: Base-Base interactions energy: -1203.203 where: short stacking energy: -505.913 Base-Backbone interact. energy: -1.829 local terms energy: -568.897184 where: bonds (distance) C4'-P energy: -98.113 bonds (distance) P-C4' energy: -109.436 flat angles C4'-P-C4' energy: -117.348 flat angles P-C4'-P energy: -92.552 tors. eta vs tors. theta energy: -151.448 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1699.608108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.608108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.882370 (E_RNA) where: Base-Base interactions energy: -1185.435 where: short stacking energy: -494.026 Base-Backbone interact. energy: -1.901 local terms energy: -513.546111 where: bonds (distance) C4'-P energy: -99.980 bonds (distance) P-C4' energy: -88.449 flat angles C4'-P-C4' energy: -114.685 flat angles P-C4'-P energy: -65.594 tors. eta vs tors. theta energy: -144.838 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1636.591709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.591709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.879996 (E_RNA) where: Base-Base interactions energy: -1154.826 where: short stacking energy: -474.988 Base-Backbone interact. energy: 3.082 local terms energy: -491.135903 where: bonds (distance) C4'-P energy: -98.269 bonds (distance) P-C4' energy: -101.885 flat angles C4'-P-C4' energy: -98.194 flat angles P-C4'-P energy: -59.740 tors. eta vs tors. theta energy: -133.049 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1631.444716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.444716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.654440 (E_RNA) where: Base-Base interactions energy: -1148.029 where: short stacking energy: -481.195 Base-Backbone interact. energy: -0.518 local terms energy: -491.107478 where: bonds (distance) C4'-P energy: -90.148 bonds (distance) P-C4' energy: -91.622 flat angles C4'-P-C4' energy: -100.390 flat angles P-C4'-P energy: -65.347 tors. eta vs tors. theta energy: -143.600 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1539.295807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.295807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.488208 (E_RNA) where: Base-Base interactions energy: -1051.035 where: short stacking energy: -437.402 Base-Backbone interact. energy: -2.204 local terms energy: -487.249385 where: bonds (distance) C4'-P energy: -87.995 bonds (distance) P-C4' energy: -95.159 flat angles C4'-P-C4' energy: -90.800 flat angles P-C4'-P energy: -74.152 tors. eta vs tors. theta energy: -139.143 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1453.750103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.750103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.039529 (E_RNA) where: Base-Base interactions energy: -998.002 where: short stacking energy: -407.266 Base-Backbone interact. energy: -3.322 local terms energy: -453.715609 where: bonds (distance) C4'-P energy: -103.966 bonds (distance) P-C4' energy: -91.911 flat angles C4'-P-C4' energy: -94.747 flat angles P-C4'-P energy: -51.896 tors. eta vs tors. theta energy: -111.197 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1339.074692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.074692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.532967 (E_RNA) where: Base-Base interactions energy: -948.880 where: short stacking energy: -385.839 Base-Backbone interact. energy: 4.323 local terms energy: -400.975741 where: bonds (distance) C4'-P energy: -85.788 bonds (distance) P-C4' energy: -74.997 flat angles C4'-P-C4' energy: -80.562 flat angles P-C4'-P energy: -58.033 tors. eta vs tors. theta energy: -101.596 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1277.977681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.977681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.805148 (E_RNA) where: Base-Base interactions energy: -891.169 where: short stacking energy: -359.133 Base-Backbone interact. energy: 0.535 local terms energy: -390.171216 where: bonds (distance) C4'-P energy: -78.362 bonds (distance) P-C4' energy: -72.883 flat angles C4'-P-C4' energy: -92.179 flat angles P-C4'-P energy: -50.177 tors. eta vs tors. theta energy: -96.571 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1152.378766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.378766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.147590 (E_RNA) where: Base-Base interactions energy: -811.873 where: short stacking energy: -301.039 Base-Backbone interact. energy: 4.760 local terms energy: -358.034406 where: bonds (distance) C4'-P energy: -86.805 bonds (distance) P-C4' energy: -80.240 flat angles C4'-P-C4' energy: -78.768 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -67.918 Dist. restrs. and SS energy: 12.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1755.478610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.478610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.180216 (E_RNA) where: Base-Base interactions energy: -1226.919 where: short stacking energy: -484.440 Base-Backbone interact. energy: -1.983 local terms energy: -528.278738 where: bonds (distance) C4'-P energy: -95.838 bonds (distance) P-C4' energy: -108.126 flat angles C4'-P-C4' energy: -111.394 flat angles P-C4'-P energy: -79.707 tors. eta vs tors. theta energy: -133.214 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1785.083095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.083095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.413281 (E_RNA) where: Base-Base interactions energy: -1240.853 where: short stacking energy: -521.543 Base-Backbone interact. energy: -2.270 local terms energy: -543.290533 where: bonds (distance) C4'-P energy: -94.968 bonds (distance) P-C4' energy: -91.391 flat angles C4'-P-C4' energy: -123.106 flat angles P-C4'-P energy: -77.731 tors. eta vs tors. theta energy: -156.096 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1694.501365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.501365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.667879 (E_RNA) where: Base-Base interactions energy: -1161.573 where: short stacking energy: -482.136 Base-Backbone interact. energy: -1.628 local terms energy: -532.466332 where: bonds (distance) C4'-P energy: -102.673 bonds (distance) P-C4' energy: -87.737 flat angles C4'-P-C4' energy: -117.693 flat angles P-C4'-P energy: -84.616 tors. eta vs tors. theta energy: -139.747 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1695.987147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.987147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.072038 (E_RNA) where: Base-Base interactions energy: -1191.363 where: short stacking energy: -496.329 Base-Backbone interact. energy: 0.054 local terms energy: -516.762769 where: bonds (distance) C4'-P energy: -91.173 bonds (distance) P-C4' energy: -90.892 flat angles C4'-P-C4' energy: -115.774 flat angles P-C4'-P energy: -72.378 tors. eta vs tors. theta energy: -146.546 Dist. restrs. and SS energy: 12.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1587.426015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.426015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.170018 (E_RNA) where: Base-Base interactions energy: -1143.507 where: short stacking energy: -476.341 Base-Backbone interact. energy: -5.209 local terms energy: -444.453948 where: bonds (distance) C4'-P energy: -67.241 bonds (distance) P-C4' energy: -75.410 flat angles C4'-P-C4' energy: -104.819 flat angles P-C4'-P energy: -65.419 tors. eta vs tors. theta energy: -131.564 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1533.040281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.040281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.671377 (E_RNA) where: Base-Base interactions energy: -1043.946 where: short stacking energy: -419.405 Base-Backbone interact. energy: -1.898 local terms energy: -488.826703 where: bonds (distance) C4'-P energy: -105.556 bonds (distance) P-C4' energy: -89.994 flat angles C4'-P-C4' energy: -108.237 flat angles P-C4'-P energy: -71.990 tors. eta vs tors. theta energy: -113.049 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1466.540829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.540829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.772372 (E_RNA) where: Base-Base interactions energy: -996.730 where: short stacking energy: -410.225 Base-Backbone interact. energy: -2.205 local terms energy: -469.837677 where: bonds (distance) C4'-P energy: -86.830 bonds (distance) P-C4' energy: -88.669 flat angles C4'-P-C4' energy: -102.919 flat angles P-C4'-P energy: -81.217 tors. eta vs tors. theta energy: -110.202 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1390.912734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.912734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.805107 (E_RNA) where: Base-Base interactions energy: -980.635 where: short stacking energy: -428.482 Base-Backbone interact. energy: -1.470 local terms energy: -414.700462 where: bonds (distance) C4'-P energy: -88.031 bonds (distance) P-C4' energy: -78.388 flat angles C4'-P-C4' energy: -85.506 flat angles P-C4'-P energy: -56.537 tors. eta vs tors. theta energy: -106.238 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1284.398778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.398778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.330761 (E_RNA) where: Base-Base interactions energy: -897.543 where: short stacking energy: -365.720 Base-Backbone interact. energy: -3.579 local terms energy: -387.208643 where: bonds (distance) C4'-P energy: -85.773 bonds (distance) P-C4' energy: -88.222 flat angles C4'-P-C4' energy: -74.003 flat angles P-C4'-P energy: -57.795 tors. eta vs tors. theta energy: -81.416 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1102.999740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.999740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.398359 (E_RNA) where: Base-Base interactions energy: -777.399 where: short stacking energy: -285.160 Base-Backbone interact. energy: 2.908 local terms energy: -335.907394 where: bonds (distance) C4'-P energy: -90.225 bonds (distance) P-C4' energy: -75.006 flat angles C4'-P-C4' energy: -72.525 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -67.145 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1835.833683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.833683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.798605 (E_RNA) where: Base-Base interactions energy: -1259.954 where: short stacking energy: -530.876 Base-Backbone interact. energy: -0.548 local terms energy: -578.296542 where: bonds (distance) C4'-P energy: -113.125 bonds (distance) P-C4' energy: -101.478 flat angles C4'-P-C4' energy: -118.258 flat angles P-C4'-P energy: -83.826 tors. eta vs tors. theta energy: -161.610 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1749.830683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.830683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.669269 (E_RNA) where: Base-Base interactions energy: -1232.142 where: short stacking energy: -486.314 Base-Backbone interact. energy: 0.826 local terms energy: -521.353569 where: bonds (distance) C4'-P energy: -92.627 bonds (distance) P-C4' energy: -95.992 flat angles C4'-P-C4' energy: -116.879 flat angles P-C4'-P energy: -75.201 tors. eta vs tors. theta energy: -140.656 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1756.819576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.819576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.234005 (E_RNA) where: Base-Base interactions energy: -1203.595 where: short stacking energy: -503.743 Base-Backbone interact. energy: -4.607 local terms energy: -555.031933 where: bonds (distance) C4'-P energy: -100.862 bonds (distance) P-C4' energy: -103.088 flat angles C4'-P-C4' energy: -108.883 flat angles P-C4'-P energy: -81.986 tors. eta vs tors. theta energy: -160.214 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1687.162176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.162176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.156758 (E_RNA) where: Base-Base interactions energy: -1157.276 where: short stacking energy: -510.596 Base-Backbone interact. energy: -0.153 local terms energy: -530.727753 where: bonds (distance) C4'-P energy: -94.229 bonds (distance) P-C4' energy: -95.955 flat angles C4'-P-C4' energy: -107.349 flat angles P-C4'-P energy: -82.577 tors. eta vs tors. theta energy: -150.618 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1604.719120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.719120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.942736 (E_RNA) where: Base-Base interactions energy: -1114.079 where: short stacking energy: -484.536 Base-Backbone interact. energy: 3.185 local terms energy: -501.049252 where: bonds (distance) C4'-P energy: -75.838 bonds (distance) P-C4' energy: -102.851 flat angles C4'-P-C4' energy: -112.606 flat angles P-C4'-P energy: -65.427 tors. eta vs tors. theta energy: -144.328 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1479.513359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.513359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.121393 (E_RNA) where: Base-Base interactions energy: -1033.526 where: short stacking energy: -422.831 Base-Backbone interact. energy: -1.287 local terms energy: -447.307558 where: bonds (distance) C4'-P energy: -84.057 bonds (distance) P-C4' energy: -87.653 flat angles C4'-P-C4' energy: -106.573 flat angles P-C4'-P energy: -52.034 tors. eta vs tors. theta energy: -116.990 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1458.033589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.033589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.027165 (E_RNA) where: Base-Base interactions energy: -1026.715 where: short stacking energy: -407.219 Base-Backbone interact. energy: 10.373 local terms energy: -443.684449 where: bonds (distance) C4'-P energy: -83.134 bonds (distance) P-C4' energy: -102.092 flat angles C4'-P-C4' energy: -85.996 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -126.542 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1384.948619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.948619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.284847 (E_RNA) where: Base-Base interactions energy: -969.517 where: short stacking energy: -376.538 Base-Backbone interact. energy: 0.797 local terms energy: -422.564027 where: bonds (distance) C4'-P energy: -86.485 bonds (distance) P-C4' energy: -71.937 flat angles C4'-P-C4' energy: -89.686 flat angles P-C4'-P energy: -69.230 tors. eta vs tors. theta energy: -105.226 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1312.335352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.335352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.234374 (E_RNA) where: Base-Base interactions energy: -905.972 where: short stacking energy: -357.432 Base-Backbone interact. energy: -3.387 local terms energy: -406.876058 where: bonds (distance) C4'-P energy: -77.032 bonds (distance) P-C4' energy: -86.905 flat angles C4'-P-C4' energy: -95.707 flat angles P-C4'-P energy: -53.169 tors. eta vs tors. theta energy: -94.064 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1082.250618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.250618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.371851 (E_RNA) where: Base-Base interactions energy: -746.598 where: short stacking energy: -271.218 Base-Backbone interact. energy: 0.166 local terms energy: -352.939853 where: bonds (distance) C4'-P energy: -67.789 bonds (distance) P-C4' energy: -90.696 flat angles C4'-P-C4' energy: -76.066 flat angles P-C4'-P energy: -56.268 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 17.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1828.192610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.192610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.662598 (E_RNA) where: Base-Base interactions energy: -1272.847 where: short stacking energy: -537.915 Base-Backbone interact. energy: 1.166 local terms energy: -558.981977 where: bonds (distance) C4'-P energy: -102.244 bonds (distance) P-C4' energy: -101.360 flat angles C4'-P-C4' energy: -128.910 flat angles P-C4'-P energy: -69.042 tors. eta vs tors. theta energy: -157.427 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1757.407122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.407122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.488685 (E_RNA) where: Base-Base interactions energy: -1237.083 where: short stacking energy: -503.888 Base-Backbone interact. energy: 0.249 local terms energy: -523.654550 where: bonds (distance) C4'-P energy: -89.875 bonds (distance) P-C4' energy: -107.437 flat angles C4'-P-C4' energy: -103.091 flat angles P-C4'-P energy: -78.612 tors. eta vs tors. theta energy: -144.639 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1739.613837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.613837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.284873 (E_RNA) where: Base-Base interactions energy: -1213.488 where: short stacking energy: -502.430 Base-Backbone interact. energy: -3.650 local terms energy: -531.147170 where: bonds (distance) C4'-P energy: -101.266 bonds (distance) P-C4' energy: -93.287 flat angles C4'-P-C4' energy: -105.468 flat angles P-C4'-P energy: -72.526 tors. eta vs tors. theta energy: -158.601 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1652.272093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.272093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.646693 (E_RNA) where: Base-Base interactions energy: -1136.303 where: short stacking energy: -478.031 Base-Backbone interact. energy: -2.354 local terms energy: -514.989883 where: bonds (distance) C4'-P energy: -101.914 bonds (distance) P-C4' energy: -95.540 flat angles C4'-P-C4' energy: -105.148 flat angles P-C4'-P energy: -68.706 tors. eta vs tors. theta energy: -143.682 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1608.480988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.480988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.382176 (E_RNA) where: Base-Base interactions energy: -1119.851 where: short stacking energy: -457.738 Base-Backbone interact. energy: -1.226 local terms energy: -494.304899 where: bonds (distance) C4'-P energy: -84.285 bonds (distance) P-C4' energy: -107.099 flat angles C4'-P-C4' energy: -101.399 flat angles P-C4'-P energy: -64.475 tors. eta vs tors. theta energy: -137.047 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1467.400007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.400007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.974158 (E_RNA) where: Base-Base interactions energy: -1025.085 where: short stacking energy: -400.676 Base-Backbone interact. energy: -0.440 local terms energy: -447.449050 where: bonds (distance) C4'-P energy: -75.273 bonds (distance) P-C4' energy: -78.526 flat angles C4'-P-C4' energy: -107.735 flat angles P-C4'-P energy: -69.623 tors. eta vs tors. theta energy: -116.292 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1485.872333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.872333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.148794 (E_RNA) where: Base-Base interactions energy: -1029.580 where: short stacking energy: -410.959 Base-Backbone interact. energy: -2.529 local terms energy: -456.039325 where: bonds (distance) C4'-P energy: -88.520 bonds (distance) P-C4' energy: -90.492 flat angles C4'-P-C4' energy: -107.294 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -119.064 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1313.563316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.563316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.013321 (E_RNA) where: Base-Base interactions energy: -883.734 where: short stacking energy: -365.376 Base-Backbone interact. energy: -2.007 local terms energy: -431.271714 where: bonds (distance) C4'-P energy: -90.508 bonds (distance) P-C4' energy: -89.320 flat angles C4'-P-C4' energy: -102.043 flat angles P-C4'-P energy: -56.834 tors. eta vs tors. theta energy: -92.567 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1361.754928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.754928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.899969 (E_RNA) where: Base-Base interactions energy: -935.241 where: short stacking energy: -395.308 Base-Backbone interact. energy: 5.224 local terms energy: -438.882623 where: bonds (distance) C4'-P energy: -80.466 bonds (distance) P-C4' energy: -84.735 flat angles C4'-P-C4' energy: -107.992 flat angles P-C4'-P energy: -63.859 tors. eta vs tors. theta energy: -101.831 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1136.107716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.107716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.532266 (E_RNA) where: Base-Base interactions energy: -782.669 where: short stacking energy: -312.649 Base-Backbone interact. energy: 0.346 local terms energy: -378.209226 where: bonds (distance) C4'-P energy: -72.320 bonds (distance) P-C4' energy: -92.069 flat angles C4'-P-C4' energy: -83.314 flat angles P-C4'-P energy: -59.274 tors. eta vs tors. theta energy: -71.232 Dist. restrs. and SS energy: 24.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1826.121946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.121946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.097740 (E_RNA) where: Base-Base interactions energy: -1276.602 where: short stacking energy: -556.400 Base-Backbone interact. energy: -1.957 local terms energy: -551.539194 where: bonds (distance) C4'-P energy: -107.475 bonds (distance) P-C4' energy: -103.382 flat angles C4'-P-C4' energy: -116.577 flat angles P-C4'-P energy: -68.494 tors. eta vs tors. theta energy: -155.612 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1766.204593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.204593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.984208 (E_RNA) where: Base-Base interactions energy: -1232.341 where: short stacking energy: -519.558 Base-Backbone interact. energy: 2.278 local terms energy: -537.921156 where: bonds (distance) C4'-P energy: -103.671 bonds (distance) P-C4' energy: -103.131 flat angles C4'-P-C4' energy: -115.585 flat angles P-C4'-P energy: -74.576 tors. eta vs tors. theta energy: -140.958 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1694.389027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.389027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.722169 (E_RNA) where: Base-Base interactions energy: -1188.435 where: short stacking energy: -500.703 Base-Backbone interact. energy: -1.008 local terms energy: -516.279178 where: bonds (distance) C4'-P energy: -82.069 bonds (distance) P-C4' energy: -105.932 flat angles C4'-P-C4' energy: -106.277 flat angles P-C4'-P energy: -71.082 tors. eta vs tors. theta energy: -150.919 Dist. restrs. and SS energy: 11.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1636.186410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.186410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.612594 (E_RNA) where: Base-Base interactions energy: -1126.976 where: short stacking energy: -477.379 Base-Backbone interact. energy: -1.730 local terms energy: -508.906264 where: bonds (distance) C4'-P energy: -93.227 bonds (distance) P-C4' energy: -86.405 flat angles C4'-P-C4' energy: -100.732 flat angles P-C4'-P energy: -90.251 tors. eta vs tors. theta energy: -138.291 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1616.706704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.706704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.565897 (E_RNA) where: Base-Base interactions energy: -1118.825 where: short stacking energy: -477.486 Base-Backbone interact. energy: -0.842 local terms energy: -504.898756 where: bonds (distance) C4'-P energy: -96.626 bonds (distance) P-C4' energy: -95.475 flat angles C4'-P-C4' energy: -99.620 flat angles P-C4'-P energy: -69.834 tors. eta vs tors. theta energy: -143.344 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1473.000517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.000517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.266234 (E_RNA) where: Base-Base interactions energy: -1002.440 where: short stacking energy: -403.448 Base-Backbone interact. energy: -3.431 local terms energy: -472.394477 where: bonds (distance) C4'-P energy: -93.143 bonds (distance) P-C4' energy: -83.829 flat angles C4'-P-C4' energy: -110.490 flat angles P-C4'-P energy: -61.384 tors. eta vs tors. theta energy: -123.549 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1471.985748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.985748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.410395 (E_RNA) where: Base-Base interactions energy: -1022.662 where: short stacking energy: -408.599 Base-Backbone interact. energy: -1.162 local terms energy: -450.586874 where: bonds (distance) C4'-P energy: -87.944 bonds (distance) P-C4' energy: -84.421 flat angles C4'-P-C4' energy: -107.877 flat angles P-C4'-P energy: -54.124 tors. eta vs tors. theta energy: -116.221 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1345.722785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.722785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.495470 (E_RNA) where: Base-Base interactions energy: -947.061 where: short stacking energy: -387.087 Base-Backbone interact. energy: -3.707 local terms energy: -396.728086 where: bonds (distance) C4'-P energy: -72.869 bonds (distance) P-C4' energy: -72.173 flat angles C4'-P-C4' energy: -112.181 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -93.955 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1328.638037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.638037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.017268 (E_RNA) where: Base-Base interactions energy: -913.808 where: short stacking energy: -372.890 Base-Backbone interact. energy: -3.839 local terms energy: -417.370732 where: bonds (distance) C4'-P energy: -88.007 bonds (distance) P-C4' energy: -93.656 flat angles C4'-P-C4' energy: -88.529 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -102.525 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1089.868796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.868796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.843309 (E_RNA) where: Base-Base interactions energy: -787.643 where: short stacking energy: -290.979 Base-Backbone interact. energy: 4.322 local terms energy: -325.522054 where: bonds (distance) C4'-P energy: -73.456 bonds (distance) P-C4' energy: -88.360 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -54.439 Dist. restrs. and SS energy: 18.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1833.655313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.655313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.209472 (E_RNA) where: Base-Base interactions energy: -1255.235 where: short stacking energy: -548.855 Base-Backbone interact. energy: -1.348 local terms energy: -579.626032 where: bonds (distance) C4'-P energy: -106.310 bonds (distance) P-C4' energy: -103.948 flat angles C4'-P-C4' energy: -126.187 flat angles P-C4'-P energy: -84.145 tors. eta vs tors. theta energy: -159.035 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1780.385342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.385342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.256871 (E_RNA) where: Base-Base interactions energy: -1240.470 where: short stacking energy: -498.106 Base-Backbone interact. energy: 0.246 local terms energy: -542.032730 where: bonds (distance) C4'-P energy: -101.161 bonds (distance) P-C4' energy: -114.372 flat angles C4'-P-C4' energy: -109.722 flat angles P-C4'-P energy: -74.617 tors. eta vs tors. theta energy: -142.160 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1701.360686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.360686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.610588 (E_RNA) where: Base-Base interactions energy: -1173.715 where: short stacking energy: -488.612 Base-Backbone interact. energy: -2.541 local terms energy: -533.354526 where: bonds (distance) C4'-P energy: -96.589 bonds (distance) P-C4' energy: -95.678 flat angles C4'-P-C4' energy: -108.357 flat angles P-C4'-P energy: -83.257 tors. eta vs tors. theta energy: -149.473 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1676.553293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.553293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.561383 (E_RNA) where: Base-Base interactions energy: -1149.671 where: short stacking energy: -498.105 Base-Backbone interact. energy: 0.149 local terms energy: -529.038966 where: bonds (distance) C4'-P energy: -92.058 bonds (distance) P-C4' energy: -99.127 flat angles C4'-P-C4' energy: -120.184 flat angles P-C4'-P energy: -68.903 tors. eta vs tors. theta energy: -148.767 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1604.636534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.636534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.974357 (E_RNA) where: Base-Base interactions energy: -1129.803 where: short stacking energy: -475.800 Base-Backbone interact. energy: 6.850 local terms energy: -489.020795 where: bonds (distance) C4'-P energy: -82.931 bonds (distance) P-C4' energy: -90.963 flat angles C4'-P-C4' energy: -99.240 flat angles P-C4'-P energy: -77.287 tors. eta vs tors. theta energy: -138.600 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1521.777428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.777428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.240791 (E_RNA) where: Base-Base interactions energy: -1065.675 where: short stacking energy: -447.710 Base-Backbone interact. energy: -1.328 local terms energy: -456.237512 where: bonds (distance) C4'-P energy: -74.415 bonds (distance) P-C4' energy: -87.838 flat angles C4'-P-C4' energy: -91.252 flat angles P-C4'-P energy: -72.085 tors. eta vs tors. theta energy: -130.647 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1506.394521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.394521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.624413 (E_RNA) where: Base-Base interactions energy: -1045.192 where: short stacking energy: -436.695 Base-Backbone interact. energy: -5.122 local terms energy: -458.310938 where: bonds (distance) C4'-P energy: -80.348 bonds (distance) P-C4' energy: -93.623 flat angles C4'-P-C4' energy: -106.038 flat angles P-C4'-P energy: -56.587 tors. eta vs tors. theta energy: -121.714 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1337.867166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.867166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.009944 (E_RNA) where: Base-Base interactions energy: -956.752 where: short stacking energy: -397.353 Base-Backbone interact. energy: -3.278 local terms energy: -385.979212 where: bonds (distance) C4'-P energy: -83.925 bonds (distance) P-C4' energy: -73.976 flat angles C4'-P-C4' energy: -77.207 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -102.055 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1275.815071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.815071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.906446 (E_RNA) where: Base-Base interactions energy: -883.217 where: short stacking energy: -352.828 Base-Backbone interact. energy: -1.042 local terms energy: -393.647163 where: bonds (distance) C4'-P energy: -77.507 bonds (distance) P-C4' energy: -92.008 flat angles C4'-P-C4' energy: -73.830 flat angles P-C4'-P energy: -49.314 tors. eta vs tors. theta energy: -100.988 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1173.040999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.040999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.680449 (E_RNA) where: Base-Base interactions energy: -839.586 where: short stacking energy: -293.605 Base-Backbone interact. energy: -2.620 local terms energy: -345.474516 where: bonds (distance) C4'-P energy: -89.169 bonds (distance) P-C4' energy: -63.116 flat angles C4'-P-C4' energy: -85.690 flat angles P-C4'-P energy: -52.927 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 14.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1804.650408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.650408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.182331 (E_RNA) where: Base-Base interactions energy: -1237.156 where: short stacking energy: -531.138 Base-Backbone interact. energy: 5.385 local terms energy: -576.410782 where: bonds (distance) C4'-P energy: -99.892 bonds (distance) P-C4' energy: -112.251 flat angles C4'-P-C4' energy: -123.733 flat angles P-C4'-P energy: -83.117 tors. eta vs tors. theta energy: -157.418 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1739.623063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.623063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.938327 (E_RNA) where: Base-Base interactions energy: -1209.619 where: short stacking energy: -513.356 Base-Backbone interact. energy: 2.077 local terms energy: -533.396711 where: bonds (distance) C4'-P energy: -98.037 bonds (distance) P-C4' energy: -96.853 flat angles C4'-P-C4' energy: -116.154 flat angles P-C4'-P energy: -78.972 tors. eta vs tors. theta energy: -143.381 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1693.001773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.001773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.963064 (E_RNA) where: Base-Base interactions energy: -1183.133 where: short stacking energy: -510.312 Base-Backbone interact. energy: -0.776 local terms energy: -510.053712 where: bonds (distance) C4'-P energy: -86.203 bonds (distance) P-C4' energy: -96.704 flat angles C4'-P-C4' energy: -108.615 flat angles P-C4'-P energy: -77.879 tors. eta vs tors. theta energy: -140.653 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1662.637262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.637262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.323135 (E_RNA) where: Base-Base interactions energy: -1152.320 where: short stacking energy: -488.526 Base-Backbone interact. energy: -2.489 local terms energy: -515.513773 where: bonds (distance) C4'-P energy: -97.854 bonds (distance) P-C4' energy: -81.853 flat angles C4'-P-C4' energy: -111.838 flat angles P-C4'-P energy: -79.584 tors. eta vs tors. theta energy: -144.385 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1615.997339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.997339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.299324 (E_RNA) where: Base-Base interactions energy: -1134.051 where: short stacking energy: -471.340 Base-Backbone interact. energy: -3.999 local terms energy: -485.249586 where: bonds (distance) C4'-P energy: -91.413 bonds (distance) P-C4' energy: -94.912 flat angles C4'-P-C4' energy: -108.377 flat angles P-C4'-P energy: -61.975 tors. eta vs tors. theta energy: -128.572 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1535.223048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.223048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.822365 (E_RNA) where: Base-Base interactions energy: -1050.752 where: short stacking energy: -435.263 Base-Backbone interact. energy: -1.334 local terms energy: -484.736457 where: bonds (distance) C4'-P energy: -84.252 bonds (distance) P-C4' energy: -99.961 flat angles C4'-P-C4' energy: -113.674 flat angles P-C4'-P energy: -61.924 tors. eta vs tors. theta energy: -124.925 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1488.053651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.053651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.306550 (E_RNA) where: Base-Base interactions energy: -1033.755 where: short stacking energy: -430.222 Base-Backbone interact. energy: -1.909 local terms energy: -455.642448 where: bonds (distance) C4'-P energy: -85.386 bonds (distance) P-C4' energy: -77.577 flat angles C4'-P-C4' energy: -105.065 flat angles P-C4'-P energy: -66.221 tors. eta vs tors. theta energy: -121.393 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1383.157255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.157255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.942949 (E_RNA) where: Base-Base interactions energy: -939.887 where: short stacking energy: -403.022 Base-Backbone interact. energy: 0.172 local terms energy: -450.227676 where: bonds (distance) C4'-P energy: -94.403 bonds (distance) P-C4' energy: -90.490 flat angles C4'-P-C4' energy: -97.693 flat angles P-C4'-P energy: -66.029 tors. eta vs tors. theta energy: -101.613 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1301.864556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.864556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.692682 (E_RNA) where: Base-Base interactions energy: -920.253 where: short stacking energy: -369.720 Base-Backbone interact. energy: -0.611 local terms energy: -383.829098 where: bonds (distance) C4'-P energy: -74.151 bonds (distance) P-C4' energy: -72.218 flat angles C4'-P-C4' energy: -90.759 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -102.763 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1154.254400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.254400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.734957 (E_RNA) where: Base-Base interactions energy: -820.782 where: short stacking energy: -322.165 Base-Backbone interact. energy: -0.788 local terms energy: -342.164967 where: bonds (distance) C4'-P energy: -77.604 bonds (distance) P-C4' energy: -75.569 flat angles C4'-P-C4' energy: -88.553 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: 9.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1842.798594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.798594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.251350 (E_RNA) where: Base-Base interactions energy: -1260.560 where: short stacking energy: -537.666 Base-Backbone interact. energy: -0.524 local terms energy: -583.167620 where: bonds (distance) C4'-P energy: -97.874 bonds (distance) P-C4' energy: -118.238 flat angles C4'-P-C4' energy: -119.762 flat angles P-C4'-P energy: -89.125 tors. eta vs tors. theta energy: -158.168 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1699.800757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.800757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.481042 (E_RNA) where: Base-Base interactions energy: -1173.844 where: short stacking energy: -506.369 Base-Backbone interact. energy: -1.448 local terms energy: -526.188932 where: bonds (distance) C4'-P energy: -100.140 bonds (distance) P-C4' energy: -97.938 flat angles C4'-P-C4' energy: -119.525 flat angles P-C4'-P energy: -69.611 tors. eta vs tors. theta energy: -138.974 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1719.649086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.649086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.596695 (E_RNA) where: Base-Base interactions energy: -1210.132 where: short stacking energy: -486.803 Base-Backbone interact. energy: -0.354 local terms energy: -511.109915 where: bonds (distance) C4'-P energy: -94.055 bonds (distance) P-C4' energy: -107.391 flat angles C4'-P-C4' energy: -103.589 flat angles P-C4'-P energy: -66.560 tors. eta vs tors. theta energy: -139.515 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1704.350368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.350368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.507436 (E_RNA) where: Base-Base interactions energy: -1194.095 where: short stacking energy: -512.735 Base-Backbone interact. energy: -1.305 local terms energy: -520.107569 where: bonds (distance) C4'-P energy: -103.404 bonds (distance) P-C4' energy: -80.508 flat angles C4'-P-C4' energy: -103.152 flat angles P-C4'-P energy: -73.059 tors. eta vs tors. theta energy: -159.985 Dist. restrs. and SS energy: 11.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1631.873082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.873082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.484957 (E_RNA) where: Base-Base interactions energy: -1141.117 where: short stacking energy: -464.584 Base-Backbone interact. energy: -1.799 local terms energy: -495.568978 where: bonds (distance) C4'-P energy: -105.777 bonds (distance) P-C4' energy: -96.759 flat angles C4'-P-C4' energy: -96.640 flat angles P-C4'-P energy: -60.314 tors. eta vs tors. theta energy: -136.079 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1472.423326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.423326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.866297 (E_RNA) where: Base-Base interactions energy: -1038.299 where: short stacking energy: -402.574 Base-Backbone interact. energy: 7.451 local terms energy: -445.018459 where: bonds (distance) C4'-P energy: -74.293 bonds (distance) P-C4' energy: -92.868 flat angles C4'-P-C4' energy: -101.614 flat angles P-C4'-P energy: -59.439 tors. eta vs tors. theta energy: -116.805 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1484.243141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.243141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.616718 (E_RNA) where: Base-Base interactions energy: -1059.884 where: short stacking energy: -441.571 Base-Backbone interact. energy: 2.678 local terms energy: -429.410815 where: bonds (distance) C4'-P energy: -66.060 bonds (distance) P-C4' energy: -78.968 flat angles C4'-P-C4' energy: -98.967 flat angles P-C4'-P energy: -62.253 tors. eta vs tors. theta energy: -123.162 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1394.309106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.309106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.381720 (E_RNA) where: Base-Base interactions energy: -984.896 where: short stacking energy: -410.956 Base-Backbone interact. energy: 2.199 local terms energy: -414.684647 where: bonds (distance) C4'-P energy: -81.407 bonds (distance) P-C4' energy: -74.558 flat angles C4'-P-C4' energy: -82.977 flat angles P-C4'-P energy: -69.995 tors. eta vs tors. theta energy: -105.748 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1313.911058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.911058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.792411 (E_RNA) where: Base-Base interactions energy: -923.121 where: short stacking energy: -352.009 Base-Backbone interact. energy: 2.032 local terms energy: -394.704294 where: bonds (distance) C4'-P energy: -64.493 bonds (distance) P-C4' energy: -97.773 flat angles C4'-P-C4' energy: -95.997 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -88.191 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1169.926175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.926175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.667176 (E_RNA) where: Base-Base interactions energy: -814.895 where: short stacking energy: -300.751 Base-Backbone interact. energy: -2.901 local terms energy: -356.871533 where: bonds (distance) C4'-P energy: -77.578 bonds (distance) P-C4' energy: -92.092 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -67.302 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1827.865330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.865330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.643996 (E_RNA) where: Base-Base interactions energy: -1277.820 where: short stacking energy: -552.254 Base-Backbone interact. energy: -2.474 local terms energy: -549.350140 where: bonds (distance) C4'-P energy: -102.678 bonds (distance) P-C4' energy: -91.702 flat angles C4'-P-C4' energy: -119.775 flat angles P-C4'-P energy: -76.816 tors. eta vs tors. theta energy: -158.379 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1713.442174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.442174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.659621 (E_RNA) where: Base-Base interactions energy: -1185.014 where: short stacking energy: -500.341 Base-Backbone interact. energy: -3.224 local terms energy: -526.422281 where: bonds (distance) C4'-P energy: -99.257 bonds (distance) P-C4' energy: -103.794 flat angles C4'-P-C4' energy: -107.928 flat angles P-C4'-P energy: -70.773 tors. eta vs tors. theta energy: -144.670 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1743.771566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.771566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.394242 (E_RNA) where: Base-Base interactions energy: -1202.002 where: short stacking energy: -511.034 Base-Backbone interact. energy: -4.790 local terms energy: -546.602494 where: bonds (distance) C4'-P energy: -111.534 bonds (distance) P-C4' energy: -96.262 flat angles C4'-P-C4' energy: -107.347 flat angles P-C4'-P energy: -77.293 tors. eta vs tors. theta energy: -154.167 Dist. restrs. and SS energy: 9.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1656.793527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.793527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.772236 (E_RNA) where: Base-Base interactions energy: -1150.712 where: short stacking energy: -451.308 Base-Backbone interact. energy: 5.742 local terms energy: -514.802513 where: bonds (distance) C4'-P energy: -94.244 bonds (distance) P-C4' energy: -108.879 flat angles C4'-P-C4' energy: -120.081 flat angles P-C4'-P energy: -58.532 tors. eta vs tors. theta energy: -133.067 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1606.628963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.628963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.407083 (E_RNA) where: Base-Base interactions energy: -1127.457 where: short stacking energy: -472.395 Base-Backbone interact. energy: -0.420 local terms energy: -485.529976 where: bonds (distance) C4'-P energy: -88.631 bonds (distance) P-C4' energy: -97.293 flat angles C4'-P-C4' energy: -111.228 flat angles P-C4'-P energy: -62.293 tors. eta vs tors. theta energy: -126.084 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1525.643583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.643583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.841802 (E_RNA) where: Base-Base interactions energy: -1069.267 where: short stacking energy: -419.831 Base-Backbone interact. energy: -2.552 local terms energy: -455.023424 where: bonds (distance) C4'-P energy: -96.328 bonds (distance) P-C4' energy: -76.760 flat angles C4'-P-C4' energy: -90.881 flat angles P-C4'-P energy: -68.184 tors. eta vs tors. theta energy: -122.870 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1417.134499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.134499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.441856 (E_RNA) where: Base-Base interactions energy: -979.548 where: short stacking energy: -402.878 Base-Backbone interact. energy: 2.504 local terms energy: -445.397702 where: bonds (distance) C4'-P energy: -67.466 bonds (distance) P-C4' energy: -96.679 flat angles C4'-P-C4' energy: -93.218 flat angles P-C4'-P energy: -79.115 tors. eta vs tors. theta energy: -108.919 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1432.379423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.379423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.430990 (E_RNA) where: Base-Base interactions energy: -978.557 where: short stacking energy: -409.178 Base-Backbone interact. energy: 5.283 local terms energy: -462.156492 where: bonds (distance) C4'-P energy: -79.342 bonds (distance) P-C4' energy: -96.508 flat angles C4'-P-C4' energy: -105.256 flat angles P-C4'-P energy: -59.680 tors. eta vs tors. theta energy: -121.370 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1307.419859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.419859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.642852 (E_RNA) where: Base-Base interactions energy: -922.253 where: short stacking energy: -376.210 Base-Backbone interact. energy: 4.140 local terms energy: -390.529802 where: bonds (distance) C4'-P energy: -90.267 bonds (distance) P-C4' energy: -85.987 flat angles C4'-P-C4' energy: -92.461 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -87.678 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1163.787556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.787556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.183926 (E_RNA) where: Base-Base interactions energy: -858.577 where: short stacking energy: -338.371 Base-Backbone interact. energy: 2.086 local terms energy: -313.692916 where: bonds (distance) C4'-P energy: -60.522 bonds (distance) P-C4' energy: -85.641 flat angles C4'-P-C4' energy: -74.062 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -64.713 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1826.306616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.306616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.563994 (E_RNA) where: Base-Base interactions energy: -1289.280 where: short stacking energy: -537.237 Base-Backbone interact. energy: 0.796 local terms energy: -539.079795 where: bonds (distance) C4'-P energy: -112.370 bonds (distance) P-C4' energy: -95.046 flat angles C4'-P-C4' energy: -109.138 flat angles P-C4'-P energy: -72.917 tors. eta vs tors. theta energy: -149.608 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1727.935885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.935885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.936552 (E_RNA) where: Base-Base interactions energy: -1202.572 where: short stacking energy: -502.569 Base-Backbone interact. energy: 1.664 local terms energy: -528.028874 where: bonds (distance) C4'-P energy: -91.773 bonds (distance) P-C4' energy: -97.621 flat angles C4'-P-C4' energy: -116.075 flat angles P-C4'-P energy: -74.648 tors. eta vs tors. theta energy: -147.912 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1700.310731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.310731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.596871 (E_RNA) where: Base-Base interactions energy: -1194.121 where: short stacking energy: -494.050 Base-Backbone interact. energy: -3.140 local terms energy: -514.335807 where: bonds (distance) C4'-P energy: -94.753 bonds (distance) P-C4' energy: -100.573 flat angles C4'-P-C4' energy: -103.997 flat angles P-C4'-P energy: -65.269 tors. eta vs tors. theta energy: -149.744 Dist. restrs. and SS energy: 11.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1597.359901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.359901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.656710 (E_RNA) where: Base-Base interactions energy: -1117.099 where: short stacking energy: -488.044 Base-Backbone interact. energy: 0.775 local terms energy: -488.332861 where: bonds (distance) C4'-P energy: -76.490 bonds (distance) P-C4' energy: -93.218 flat angles C4'-P-C4' energy: -111.694 flat angles P-C4'-P energy: -73.780 tors. eta vs tors. theta energy: -133.152 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1623.682163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.682163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.457675 (E_RNA) where: Base-Base interactions energy: -1160.964 where: short stacking energy: -453.509 Base-Backbone interact. energy: -3.221 local terms energy: -463.273338 where: bonds (distance) C4'-P energy: -77.156 bonds (distance) P-C4' energy: -88.450 flat angles C4'-P-C4' energy: -114.672 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -137.790 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1433.273544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.273544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.768517 (E_RNA) where: Base-Base interactions energy: -968.421 where: short stacking energy: -397.417 Base-Backbone interact. energy: -2.763 local terms energy: -465.584872 where: bonds (distance) C4'-P energy: -83.959 bonds (distance) P-C4' energy: -108.185 flat angles C4'-P-C4' energy: -97.242 flat angles P-C4'-P energy: -70.759 tors. eta vs tors. theta energy: -105.439 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1457.574470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.574470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.767221 (E_RNA) where: Base-Base interactions energy: -1011.679 where: short stacking energy: -414.610 Base-Backbone interact. energy: -0.011 local terms energy: -450.077901 where: bonds (distance) C4'-P energy: -72.808 bonds (distance) P-C4' energy: -93.389 flat angles C4'-P-C4' energy: -104.793 flat angles P-C4'-P energy: -59.847 tors. eta vs tors. theta energy: -119.240 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1417.627414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.627414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.749632 (E_RNA) where: Base-Base interactions energy: -986.517 where: short stacking energy: -403.540 Base-Backbone interact. energy: 1.507 local terms energy: -436.740050 where: bonds (distance) C4'-P energy: -70.389 bonds (distance) P-C4' energy: -87.177 flat angles C4'-P-C4' energy: -101.256 flat angles P-C4'-P energy: -64.572 tors. eta vs tors. theta energy: -113.347 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1315.426470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.426470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.612708 (E_RNA) where: Base-Base interactions energy: -936.236 where: short stacking energy: -382.949 Base-Backbone interact. energy: 3.580 local terms energy: -391.956918 where: bonds (distance) C4'-P energy: -74.638 bonds (distance) P-C4' energy: -88.799 flat angles C4'-P-C4' energy: -84.510 flat angles P-C4'-P energy: -51.771 tors. eta vs tors. theta energy: -92.239 Dist. restrs. and SS energy: 9.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1167.611326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.611326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.552241 (E_RNA) where: Base-Base interactions energy: -838.174 where: short stacking energy: -314.376 Base-Backbone interact. energy: -2.589 local terms energy: -333.789763 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -88.012 flat angles C4'-P-C4' energy: -85.433 flat angles P-C4'-P energy: -55.993 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1855.688285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.688285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.417171 (E_RNA) where: Base-Base interactions energy: -1284.636 where: short stacking energy: -543.539 Base-Backbone interact. energy: 3.063 local terms energy: -575.844291 where: bonds (distance) C4'-P energy: -110.700 bonds (distance) P-C4' energy: -101.335 flat angles C4'-P-C4' energy: -121.972 flat angles P-C4'-P energy: -87.790 tors. eta vs tors. theta energy: -154.048 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1744.483931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.483931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.060779 (E_RNA) where: Base-Base interactions energy: -1211.948 where: short stacking energy: -512.967 Base-Backbone interact. energy: 0.417 local terms energy: -535.530580 where: bonds (distance) C4'-P energy: -96.292 bonds (distance) P-C4' energy: -106.609 flat angles C4'-P-C4' energy: -112.710 flat angles P-C4'-P energy: -74.573 tors. eta vs tors. theta energy: -145.346 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1716.984151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.984151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.867529 (E_RNA) where: Base-Base interactions energy: -1193.408 where: short stacking energy: -494.705 Base-Backbone interact. energy: -0.326 local terms energy: -530.134084 where: bonds (distance) C4'-P energy: -101.576 bonds (distance) P-C4' energy: -90.587 flat angles C4'-P-C4' energy: -114.818 flat angles P-C4'-P energy: -77.738 tors. eta vs tors. theta energy: -145.416 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1651.023578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.023578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.117917 (E_RNA) where: Base-Base interactions energy: -1152.921 where: short stacking energy: -494.994 Base-Backbone interact. energy: 4.779 local terms energy: -509.975961 where: bonds (distance) C4'-P energy: -93.009 bonds (distance) P-C4' energy: -105.637 flat angles C4'-P-C4' energy: -104.891 flat angles P-C4'-P energy: -68.397 tors. eta vs tors. theta energy: -138.043 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1657.420675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.420675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.008495 (E_RNA) where: Base-Base interactions energy: -1180.163 where: short stacking energy: -476.188 Base-Backbone interact. energy: -2.357 local terms energy: -477.488038 where: bonds (distance) C4'-P energy: -83.457 bonds (distance) P-C4' energy: -87.606 flat angles C4'-P-C4' energy: -97.931 flat angles P-C4'-P energy: -75.642 tors. eta vs tors. theta energy: -132.852 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1443.706996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.706996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.107817 (E_RNA) where: Base-Base interactions energy: -970.530 where: short stacking energy: -397.279 Base-Backbone interact. energy: -3.205 local terms energy: -475.372341 where: bonds (distance) C4'-P energy: -95.667 bonds (distance) P-C4' energy: -90.161 flat angles C4'-P-C4' energy: -98.018 flat angles P-C4'-P energy: -77.787 tors. eta vs tors. theta energy: -113.739 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1484.338192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.338192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.549961 (E_RNA) where: Base-Base interactions energy: -1037.068 where: short stacking energy: -420.132 Base-Backbone interact. energy: 3.814 local terms energy: -456.296333 where: bonds (distance) C4'-P energy: -88.332 bonds (distance) P-C4' energy: -99.182 flat angles C4'-P-C4' energy: -91.389 flat angles P-C4'-P energy: -59.016 tors. eta vs tors. theta energy: -118.377 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1399.843057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.843057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.004971 (E_RNA) where: Base-Base interactions energy: -985.894 where: short stacking energy: -400.926 Base-Backbone interact. energy: -1.492 local terms energy: -414.618582 where: bonds (distance) C4'-P energy: -82.456 bonds (distance) P-C4' energy: -71.724 flat angles C4'-P-C4' energy: -94.873 flat angles P-C4'-P energy: -62.286 tors. eta vs tors. theta energy: -103.280 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1285.021841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.021841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.289191 (E_RNA) where: Base-Base interactions energy: -896.122 where: short stacking energy: -344.814 Base-Backbone interact. energy: -0.667 local terms energy: -390.500064 where: bonds (distance) C4'-P energy: -91.910 bonds (distance) P-C4' energy: -85.545 flat angles C4'-P-C4' energy: -76.378 flat angles P-C4'-P energy: -61.844 tors. eta vs tors. theta energy: -74.823 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1206.002380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.002380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.123398 (E_RNA) where: Base-Base interactions energy: -848.109 where: short stacking energy: -329.772 Base-Backbone interact. energy: -0.245 local terms energy: -362.769193 where: bonds (distance) C4'-P energy: -72.293 bonds (distance) P-C4' energy: -87.262 flat angles C4'-P-C4' energy: -79.426 flat angles P-C4'-P energy: -48.732 tors. eta vs tors. theta energy: -75.056 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1842.239316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.239316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.947938 (E_RNA) where: Base-Base interactions energy: -1269.620 where: short stacking energy: -534.144 Base-Backbone interact. energy: -1.589 local terms energy: -571.738600 where: bonds (distance) C4'-P energy: -103.411 bonds (distance) P-C4' energy: -112.856 flat angles C4'-P-C4' energy: -124.396 flat angles P-C4'-P energy: -74.801 tors. eta vs tors. theta energy: -156.273 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1759.918591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.918591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.692010 (E_RNA) where: Base-Base interactions energy: -1228.153 where: short stacking energy: -507.179 Base-Backbone interact. energy: -2.689 local terms energy: -536.850009 where: bonds (distance) C4'-P energy: -99.898 bonds (distance) P-C4' energy: -97.500 flat angles C4'-P-C4' energy: -111.389 flat angles P-C4'-P energy: -77.225 tors. eta vs tors. theta energy: -150.840 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1713.307710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.307710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.914157 (E_RNA) where: Base-Base interactions energy: -1160.979 where: short stacking energy: -499.021 Base-Backbone interact. energy: -1.211 local terms energy: -552.724334 where: bonds (distance) C4'-P energy: -100.548 bonds (distance) P-C4' energy: -108.766 flat angles C4'-P-C4' energy: -113.198 flat angles P-C4'-P energy: -79.888 tors. eta vs tors. theta energy: -150.325 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1650.735764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.735764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.842172 (E_RNA) where: Base-Base interactions energy: -1152.854 where: short stacking energy: -454.282 Base-Backbone interact. energy: -2.745 local terms energy: -498.242824 where: bonds (distance) C4'-P energy: -101.725 bonds (distance) P-C4' energy: -95.844 flat angles C4'-P-C4' energy: -114.491 flat angles P-C4'-P energy: -61.588 tors. eta vs tors. theta energy: -124.595 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1599.956513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.956513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.007450 (E_RNA) where: Base-Base interactions energy: -1101.532 where: short stacking energy: -465.780 Base-Backbone interact. energy: -3.474 local terms energy: -504.001480 where: bonds (distance) C4'-P energy: -88.595 bonds (distance) P-C4' energy: -101.472 flat angles C4'-P-C4' energy: -108.696 flat angles P-C4'-P energy: -75.577 tors. eta vs tors. theta energy: -129.661 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1519.482449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.482449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.475054 (E_RNA) where: Base-Base interactions energy: -1054.017 where: short stacking energy: -437.785 Base-Backbone interact. energy: -0.715 local terms energy: -467.742690 where: bonds (distance) C4'-P energy: -84.429 bonds (distance) P-C4' energy: -77.365 flat angles C4'-P-C4' energy: -94.539 flat angles P-C4'-P energy: -78.690 tors. eta vs tors. theta energy: -132.719 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1436.927759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.927759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.252617 (E_RNA) where: Base-Base interactions energy: -997.543 where: short stacking energy: -411.655 Base-Backbone interact. energy: 0.701 local terms energy: -444.410362 where: bonds (distance) C4'-P energy: -89.089 bonds (distance) P-C4' energy: -83.138 flat angles C4'-P-C4' energy: -108.966 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -110.243 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1404.256271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.256271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.293862 (E_RNA) where: Base-Base interactions energy: -954.724 where: short stacking energy: -388.530 Base-Backbone interact. energy: 4.889 local terms energy: -457.459534 where: bonds (distance) C4'-P energy: -93.843 bonds (distance) P-C4' energy: -82.485 flat angles C4'-P-C4' energy: -108.190 flat angles P-C4'-P energy: -72.599 tors. eta vs tors. theta energy: -100.342 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1245.882648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.882648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.484139 (E_RNA) where: Base-Base interactions energy: -871.248 where: short stacking energy: -334.289 Base-Backbone interact. energy: -2.915 local terms energy: -378.321106 where: bonds (distance) C4'-P energy: -77.139 bonds (distance) P-C4' energy: -74.571 flat angles C4'-P-C4' energy: -86.243 flat angles P-C4'-P energy: -52.443 tors. eta vs tors. theta energy: -87.925 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1180.156674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.156674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.826969 (E_RNA) where: Base-Base interactions energy: -846.696 where: short stacking energy: -341.988 Base-Backbone interact. energy: 5.817 local terms energy: -344.948331 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -75.848 flat angles C4'-P-C4' energy: -86.107 flat angles P-C4'-P energy: -62.297 tors. eta vs tors. theta energy: -68.365 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1859.638435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.638435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.609667 (E_RNA) where: Base-Base interactions energy: -1294.329 where: short stacking energy: -554.115 Base-Backbone interact. energy: -2.494 local terms energy: -563.786875 where: bonds (distance) C4'-P energy: -102.452 bonds (distance) P-C4' energy: -93.916 flat angles C4'-P-C4' energy: -125.806 flat angles P-C4'-P energy: -79.343 tors. eta vs tors. theta energy: -162.271 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1775.388297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.388297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.404901 (E_RNA) where: Base-Base interactions energy: -1226.611 where: short stacking energy: -513.270 Base-Backbone interact. energy: -0.411 local terms energy: -556.382231 where: bonds (distance) C4'-P energy: -106.058 bonds (distance) P-C4' energy: -105.658 flat angles C4'-P-C4' energy: -114.015 flat angles P-C4'-P energy: -79.573 tors. eta vs tors. theta energy: -151.079 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1717.930412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.930412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.238347 (E_RNA) where: Base-Base interactions energy: -1170.035 where: short stacking energy: -507.177 Base-Backbone interact. energy: -1.506 local terms energy: -547.697035 where: bonds (distance) C4'-P energy: -93.437 bonds (distance) P-C4' energy: -108.346 flat angles C4'-P-C4' energy: -112.743 flat angles P-C4'-P energy: -80.272 tors. eta vs tors. theta energy: -152.899 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1660.794131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.794131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.011674 (E_RNA) where: Base-Base interactions energy: -1171.713 where: short stacking energy: -471.420 Base-Backbone interact. energy: 0.740 local terms energy: -494.038969 where: bonds (distance) C4'-P energy: -96.282 bonds (distance) P-C4' energy: -83.578 flat angles C4'-P-C4' energy: -110.738 flat angles P-C4'-P energy: -68.992 tors. eta vs tors. theta energy: -134.449 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1582.614182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.614182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.976450 (E_RNA) where: Base-Base interactions energy: -1099.180 where: short stacking energy: -459.061 Base-Backbone interact. energy: -2.784 local terms energy: -490.012650 where: bonds (distance) C4'-P energy: -90.844 bonds (distance) P-C4' energy: -100.707 flat angles C4'-P-C4' energy: -100.853 flat angles P-C4'-P energy: -66.501 tors. eta vs tors. theta energy: -131.107 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1523.957808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.957808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.496212 (E_RNA) where: Base-Base interactions energy: -1050.394 where: short stacking energy: -432.519 Base-Backbone interact. energy: 0.241 local terms energy: -475.343675 where: bonds (distance) C4'-P energy: -87.326 bonds (distance) P-C4' energy: -86.950 flat angles C4'-P-C4' energy: -114.572 flat angles P-C4'-P energy: -65.973 tors. eta vs tors. theta energy: -120.522 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1438.012044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.012044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.754992 (E_RNA) where: Base-Base interactions energy: -996.736 where: short stacking energy: -409.663 Base-Backbone interact. energy: 0.528 local terms energy: -445.547386 where: bonds (distance) C4'-P energy: -93.496 bonds (distance) P-C4' energy: -83.579 flat angles C4'-P-C4' energy: -82.003 flat angles P-C4'-P energy: -73.886 tors. eta vs tors. theta energy: -112.583 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1351.935086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.935086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.886657 (E_RNA) where: Base-Base interactions energy: -937.984 where: short stacking energy: -347.313 Base-Backbone interact. energy: -1.902 local terms energy: -418.000321 where: bonds (distance) C4'-P energy: -79.825 bonds (distance) P-C4' energy: -95.397 flat angles C4'-P-C4' energy: -90.623 flat angles P-C4'-P energy: -65.871 tors. eta vs tors. theta energy: -86.284 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1221.897971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.897971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.136258 (E_RNA) where: Base-Base interactions energy: -851.923 where: short stacking energy: -350.816 Base-Backbone interact. energy: -1.324 local terms energy: -378.889729 where: bonds (distance) C4'-P energy: -72.984 bonds (distance) P-C4' energy: -77.283 flat angles C4'-P-C4' energy: -78.000 flat angles P-C4'-P energy: -61.201 tors. eta vs tors. theta energy: -89.423 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1206.462939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.462939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.046830 (E_RNA) where: Base-Base interactions energy: -830.546 where: short stacking energy: -315.467 Base-Backbone interact. energy: 2.009 local terms energy: -385.510726 where: bonds (distance) C4'-P energy: -88.323 bonds (distance) P-C4' energy: -105.742 flat angles C4'-P-C4' energy: -92.306 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1864.965165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.965165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.502354 (E_RNA) where: Base-Base interactions energy: -1312.942 where: short stacking energy: -570.987 Base-Backbone interact. energy: -0.169 local terms energy: -553.391851 where: bonds (distance) C4'-P energy: -100.477 bonds (distance) P-C4' energy: -95.199 flat angles C4'-P-C4' energy: -115.373 flat angles P-C4'-P energy: -79.395 tors. eta vs tors. theta energy: -162.948 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1776.385357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.385357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.368099 (E_RNA) where: Base-Base interactions energy: -1234.916 where: short stacking energy: -518.712 Base-Backbone interact. energy: -1.637 local terms energy: -548.815163 where: bonds (distance) C4'-P energy: -99.516 bonds (distance) P-C4' energy: -104.238 flat angles C4'-P-C4' energy: -120.147 flat angles P-C4'-P energy: -69.128 tors. eta vs tors. theta energy: -155.786 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1692.037019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.037019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.797804 (E_RNA) where: Base-Base interactions energy: -1162.917 where: short stacking energy: -472.128 Base-Backbone interact. energy: 0.156 local terms energy: -530.036278 where: bonds (distance) C4'-P energy: -93.344 bonds (distance) P-C4' energy: -99.320 flat angles C4'-P-C4' energy: -110.453 flat angles P-C4'-P energy: -78.666 tors. eta vs tors. theta energy: -148.255 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1643.124156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.124156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.009539 (E_RNA) where: Base-Base interactions energy: -1158.106 where: short stacking energy: -463.178 Base-Backbone interact. energy: 2.170 local terms energy: -489.073445 where: bonds (distance) C4'-P energy: -103.222 bonds (distance) P-C4' energy: -90.131 flat angles C4'-P-C4' energy: -99.748 flat angles P-C4'-P energy: -66.743 tors. eta vs tors. theta energy: -129.230 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1578.405701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.405701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.613635 (E_RNA) where: Base-Base interactions energy: -1078.408 where: short stacking energy: -438.630 Base-Backbone interact. energy: -1.794 local terms energy: -500.411359 where: bonds (distance) C4'-P energy: -94.357 bonds (distance) P-C4' energy: -103.174 flat angles C4'-P-C4' energy: -98.622 flat angles P-C4'-P energy: -73.957 tors. eta vs tors. theta energy: -130.302 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1522.656824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.656824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.544606 (E_RNA) where: Base-Base interactions energy: -1066.120 where: short stacking energy: -451.137 Base-Backbone interact. energy: -0.235 local terms energy: -458.189284 where: bonds (distance) C4'-P energy: -84.373 bonds (distance) P-C4' energy: -81.694 flat angles C4'-P-C4' energy: -107.622 flat angles P-C4'-P energy: -59.654 tors. eta vs tors. theta energy: -124.846 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1445.367665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.367665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.129307 (E_RNA) where: Base-Base interactions energy: -994.007 where: short stacking energy: -411.816 Base-Backbone interact. energy: -3.497 local terms energy: -452.625443 where: bonds (distance) C4'-P energy: -93.444 bonds (distance) P-C4' energy: -80.429 flat angles C4'-P-C4' energy: -107.154 flat angles P-C4'-P energy: -59.874 tors. eta vs tors. theta energy: -111.725 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1366.907250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.907250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.773133 (E_RNA) where: Base-Base interactions energy: -946.431 where: short stacking energy: -392.708 Base-Backbone interact. energy: 2.125 local terms energy: -425.466918 where: bonds (distance) C4'-P energy: -93.479 bonds (distance) P-C4' energy: -86.801 flat angles C4'-P-C4' energy: -89.093 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -106.162 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1272.716312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.716312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.091393 (E_RNA) where: Base-Base interactions energy: -883.484 where: short stacking energy: -365.176 Base-Backbone interact. energy: -3.606 local terms energy: -393.000972 where: bonds (distance) C4'-P energy: -71.283 bonds (distance) P-C4' energy: -74.674 flat angles C4'-P-C4' energy: -98.721 flat angles P-C4'-P energy: -50.535 tors. eta vs tors. theta energy: -97.789 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1205.347901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.347901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.724119 (E_RNA) where: Base-Base interactions energy: -862.833 where: short stacking energy: -328.016 Base-Backbone interact. energy: -1.698 local terms energy: -347.193643 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -85.836 flat angles C4'-P-C4' energy: -89.499 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1857.702091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.702091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.597559 (E_RNA) where: Base-Base interactions energy: -1277.439 where: short stacking energy: -544.512 Base-Backbone interact. energy: 0.262 local terms energy: -582.419870 where: bonds (distance) C4'-P energy: -104.240 bonds (distance) P-C4' energy: -108.776 flat angles C4'-P-C4' energy: -129.923 flat angles P-C4'-P energy: -77.711 tors. eta vs tors. theta energy: -161.770 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1756.879293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.879293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.818874 (E_RNA) where: Base-Base interactions energy: -1223.444 where: short stacking energy: -511.016 Base-Backbone interact. energy: -2.412 local terms energy: -538.962735 where: bonds (distance) C4'-P energy: -93.272 bonds (distance) P-C4' energy: -94.975 flat angles C4'-P-C4' energy: -120.230 flat angles P-C4'-P energy: -82.273 tors. eta vs tors. theta energy: -148.213 Dist. restrs. and SS energy: 7.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1689.644265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.644265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.144964 (E_RNA) where: Base-Base interactions energy: -1167.357 where: short stacking energy: -501.791 Base-Backbone interact. energy: -2.342 local terms energy: -520.446587 where: bonds (distance) C4'-P energy: -93.964 bonds (distance) P-C4' energy: -94.924 flat angles C4'-P-C4' energy: -116.159 flat angles P-C4'-P energy: -68.396 tors. eta vs tors. theta energy: -147.003 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1655.824961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.824961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.542338 (E_RNA) where: Base-Base interactions energy: -1185.153 where: short stacking energy: -481.002 Base-Backbone interact. energy: 1.355 local terms energy: -474.745290 where: bonds (distance) C4'-P energy: -86.019 bonds (distance) P-C4' energy: -96.111 flat angles C4'-P-C4' energy: -99.595 flat angles P-C4'-P energy: -71.977 tors. eta vs tors. theta energy: -121.044 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1584.481318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.481318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.546776 (E_RNA) where: Base-Base interactions energy: -1105.781 where: short stacking energy: -464.876 Base-Backbone interact. energy: -2.994 local terms energy: -484.772117 where: bonds (distance) C4'-P energy: -89.118 bonds (distance) P-C4' energy: -98.855 flat angles C4'-P-C4' energy: -93.652 flat angles P-C4'-P energy: -76.504 tors. eta vs tors. theta energy: -126.643 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1563.607612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.607612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.605261 (E_RNA) where: Base-Base interactions energy: -1074.729 where: short stacking energy: -430.416 Base-Backbone interact. energy: -3.301 local terms energy: -488.575210 where: bonds (distance) C4'-P energy: -93.757 bonds (distance) P-C4' energy: -99.984 flat angles C4'-P-C4' energy: -107.690 flat angles P-C4'-P energy: -57.151 tors. eta vs tors. theta energy: -129.993 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1433.110787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.110787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.416595 (E_RNA) where: Base-Base interactions energy: -1009.610 where: short stacking energy: -417.889 Base-Backbone interact. energy: -1.746 local terms energy: -429.060430 where: bonds (distance) C4'-P energy: -72.667 bonds (distance) P-C4' energy: -77.055 flat angles C4'-P-C4' energy: -101.138 flat angles P-C4'-P energy: -61.661 tors. eta vs tors. theta energy: -116.540 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1394.970490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.970490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.926088 (E_RNA) where: Base-Base interactions energy: -964.792 where: short stacking energy: -382.200 Base-Backbone interact. energy: -1.767 local terms energy: -430.366886 where: bonds (distance) C4'-P energy: -81.942 bonds (distance) P-C4' energy: -99.068 flat angles C4'-P-C4' energy: -94.026 flat angles P-C4'-P energy: -59.121 tors. eta vs tors. theta energy: -96.209 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1243.176975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.176975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.638370 (E_RNA) where: Base-Base interactions energy: -863.437 where: short stacking energy: -338.786 Base-Backbone interact. energy: -1.505 local terms energy: -391.696368 where: bonds (distance) C4'-P energy: -80.713 bonds (distance) P-C4' energy: -82.026 flat angles C4'-P-C4' energy: -94.991 flat angles P-C4'-P energy: -51.862 tors. eta vs tors. theta energy: -82.104 Dist. restrs. and SS energy: 13.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1205.547685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.547685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.689820 (E_RNA) where: Base-Base interactions energy: -853.143 where: short stacking energy: -305.288 Base-Backbone interact. energy: 1.545 local terms energy: -358.091383 where: bonds (distance) C4'-P energy: -79.705 bonds (distance) P-C4' energy: -65.405 flat angles C4'-P-C4' energy: -92.994 flat angles P-C4'-P energy: -50.933 tors. eta vs tors. theta energy: -69.055 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1829.332244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.332244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.379545 (E_RNA) where: Base-Base interactions energy: -1280.176 where: short stacking energy: -538.532 Base-Backbone interact. energy: 3.081 local terms energy: -553.284413 where: bonds (distance) C4'-P energy: -94.708 bonds (distance) P-C4' energy: -103.516 flat angles C4'-P-C4' energy: -119.814 flat angles P-C4'-P energy: -80.400 tors. eta vs tors. theta energy: -154.846 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1771.127576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.127576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.509738 (E_RNA) where: Base-Base interactions energy: -1240.672 where: short stacking energy: -520.977 Base-Backbone interact. energy: -2.434 local terms energy: -536.403624 where: bonds (distance) C4'-P energy: -100.917 bonds (distance) P-C4' energy: -87.264 flat angles C4'-P-C4' energy: -120.710 flat angles P-C4'-P energy: -73.875 tors. eta vs tors. theta energy: -153.638 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1650.637176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.637176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.725782 (E_RNA) where: Base-Base interactions energy: -1145.057 where: short stacking energy: -469.951 Base-Backbone interact. energy: -2.842 local terms energy: -504.826642 where: bonds (distance) C4'-P energy: -89.065 bonds (distance) P-C4' energy: -98.496 flat angles C4'-P-C4' energy: -111.936 flat angles P-C4'-P energy: -75.806 tors. eta vs tors. theta energy: -129.523 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1658.579397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.579397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.245431 (E_RNA) where: Base-Base interactions energy: -1157.772 where: short stacking energy: -497.608 Base-Backbone interact. energy: -3.697 local terms energy: -505.775858 where: bonds (distance) C4'-P energy: -93.375 bonds (distance) P-C4' energy: -93.480 flat angles C4'-P-C4' energy: -117.649 flat angles P-C4'-P energy: -71.421 tors. eta vs tors. theta energy: -129.850 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1590.716483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.716483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.664579 (E_RNA) where: Base-Base interactions energy: -1108.875 where: short stacking energy: -442.402 Base-Backbone interact. energy: -1.369 local terms energy: -485.420248 where: bonds (distance) C4'-P energy: -94.376 bonds (distance) P-C4' energy: -92.528 flat angles C4'-P-C4' energy: -102.534 flat angles P-C4'-P energy: -69.809 tors. eta vs tors. theta energy: -126.174 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1520.668756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.668756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.474127 (E_RNA) where: Base-Base interactions energy: -1047.817 where: short stacking energy: -430.498 Base-Backbone interact. energy: 10.609 local terms energy: -485.265764 where: bonds (distance) C4'-P energy: -90.105 bonds (distance) P-C4' energy: -93.295 flat angles C4'-P-C4' energy: -116.580 flat angles P-C4'-P energy: -61.836 tors. eta vs tors. theta energy: -123.449 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1431.949932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.949932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.621759 (E_RNA) where: Base-Base interactions energy: -980.987 where: short stacking energy: -414.220 Base-Backbone interact. energy: -3.109 local terms energy: -457.525137 where: bonds (distance) C4'-P energy: -90.217 bonds (distance) P-C4' energy: -97.592 flat angles C4'-P-C4' energy: -100.311 flat angles P-C4'-P energy: -60.482 tors. eta vs tors. theta energy: -108.923 Dist. restrs. and SS energy: 9.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1418.833690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.833690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.587481 (E_RNA) where: Base-Base interactions energy: -1006.155 where: short stacking energy: -422.276 Base-Backbone interact. energy: -2.937 local terms energy: -413.495174 where: bonds (distance) C4'-P energy: -77.100 bonds (distance) P-C4' energy: -66.385 flat angles C4'-P-C4' energy: -106.153 flat angles P-C4'-P energy: -56.119 tors. eta vs tors. theta energy: -107.739 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1274.916415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.916415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.882338 (E_RNA) where: Base-Base interactions energy: -884.235 where: short stacking energy: -349.548 Base-Backbone interact. energy: 0.982 local terms energy: -403.629524 where: bonds (distance) C4'-P energy: -89.719 bonds (distance) P-C4' energy: -74.742 flat angles C4'-P-C4' energy: -89.698 flat angles P-C4'-P energy: -66.330 tors. eta vs tors. theta energy: -83.141 Dist. restrs. and SS energy: 11.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1127.646638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.646638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.839724 (E_RNA) where: Base-Base interactions energy: -798.829 where: short stacking energy: -307.138 Base-Backbone interact. energy: -2.383 local terms energy: -336.627653 where: bonds (distance) C4'-P energy: -79.839 bonds (distance) P-C4' energy: -77.437 flat angles C4'-P-C4' energy: -74.615 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 10.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1857.681120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.681120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.940940 (E_RNA) where: Base-Base interactions energy: -1279.181 where: short stacking energy: -559.623 Base-Backbone interact. energy: -2.024 local terms energy: -577.736016 where: bonds (distance) C4'-P energy: -100.228 bonds (distance) P-C4' energy: -108.885 flat angles C4'-P-C4' energy: -128.621 flat angles P-C4'-P energy: -82.563 tors. eta vs tors. theta energy: -157.440 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1757.885430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.885430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.329489 (E_RNA) where: Base-Base interactions energy: -1222.562 where: short stacking energy: -510.050 Base-Backbone interact. energy: -1.538 local terms energy: -542.229457 where: bonds (distance) C4'-P energy: -96.654 bonds (distance) P-C4' energy: -97.399 flat angles C4'-P-C4' energy: -110.635 flat angles P-C4'-P energy: -75.121 tors. eta vs tors. theta energy: -162.420 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1663.853152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.853152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.702178 (E_RNA) where: Base-Base interactions energy: -1145.132 where: short stacking energy: -468.053 Base-Backbone interact. energy: -2.378 local terms energy: -518.191731 where: bonds (distance) C4'-P energy: -89.112 bonds (distance) P-C4' energy: -103.214 flat angles C4'-P-C4' energy: -103.666 flat angles P-C4'-P energy: -85.883 tors. eta vs tors. theta energy: -136.317 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1649.538726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.538726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.586026 (E_RNA) where: Base-Base interactions energy: -1158.751 where: short stacking energy: -466.764 Base-Backbone interact. energy: -1.779 local terms energy: -496.055692 where: bonds (distance) C4'-P energy: -89.633 bonds (distance) P-C4' energy: -89.030 flat angles C4'-P-C4' energy: -100.610 flat angles P-C4'-P energy: -76.026 tors. eta vs tors. theta energy: -140.755 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1623.445528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.445528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.471127 (E_RNA) where: Base-Base interactions energy: -1159.886 where: short stacking energy: -450.089 Base-Backbone interact. energy: -3.397 local terms energy: -464.187549 where: bonds (distance) C4'-P energy: -86.168 bonds (distance) P-C4' energy: -97.056 flat angles C4'-P-C4' energy: -105.394 flat angles P-C4'-P energy: -57.374 tors. eta vs tors. theta energy: -118.195 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1527.372759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.372759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.457630 (E_RNA) where: Base-Base interactions energy: -1030.474 where: short stacking energy: -430.139 Base-Backbone interact. energy: 1.197 local terms energy: -502.180953 where: bonds (distance) C4'-P energy: -84.618 bonds (distance) P-C4' energy: -101.659 flat angles C4'-P-C4' energy: -108.449 flat angles P-C4'-P energy: -78.376 tors. eta vs tors. theta energy: -129.078 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1440.158670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.158670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.721562 (E_RNA) where: Base-Base interactions energy: -997.269 where: short stacking energy: -410.200 Base-Backbone interact. energy: -1.454 local terms energy: -442.998068 where: bonds (distance) C4'-P energy: -75.976 bonds (distance) P-C4' energy: -84.007 flat angles C4'-P-C4' energy: -103.930 flat angles P-C4'-P energy: -62.182 tors. eta vs tors. theta energy: -116.904 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1422.966304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.966304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.894062 (E_RNA) where: Base-Base interactions energy: -1008.196 where: short stacking energy: -397.549 Base-Backbone interact. energy: 2.617 local terms energy: -423.315669 where: bonds (distance) C4'-P energy: -85.431 bonds (distance) P-C4' energy: -77.703 flat angles C4'-P-C4' energy: -95.472 flat angles P-C4'-P energy: -57.586 tors. eta vs tors. theta energy: -107.123 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1217.375126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.375126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.243965 (E_RNA) where: Base-Base interactions energy: -847.559 where: short stacking energy: -326.079 Base-Backbone interact. energy: -0.531 local terms energy: -378.153285 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -80.659 flat angles C4'-P-C4' energy: -99.276 flat angles P-C4'-P energy: -63.591 tors. eta vs tors. theta energy: -71.772 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1148.173158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.173158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.839016 (E_RNA) where: Base-Base interactions energy: -798.980 where: short stacking energy: -314.338 Base-Backbone interact. energy: -2.706 local terms energy: -354.152314 where: bonds (distance) C4'-P energy: -75.888 bonds (distance) P-C4' energy: -85.712 flat angles C4'-P-C4' energy: -81.130 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -66.732 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1845.473854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.473854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.037289 (E_RNA) where: Base-Base interactions energy: -1274.958 where: short stacking energy: -548.956 Base-Backbone interact. energy: -1.261 local terms energy: -570.818714 where: bonds (distance) C4'-P energy: -96.597 bonds (distance) P-C4' energy: -104.830 flat angles C4'-P-C4' energy: -122.580 flat angles P-C4'-P energy: -86.722 tors. eta vs tors. theta energy: -160.090 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1765.091505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.091505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.327236 (E_RNA) where: Base-Base interactions energy: -1242.413 where: short stacking energy: -507.382 Base-Backbone interact. energy: -0.803 local terms energy: -527.111370 where: bonds (distance) C4'-P energy: -101.382 bonds (distance) P-C4' energy: -95.280 flat angles C4'-P-C4' energy: -106.535 flat angles P-C4'-P energy: -71.448 tors. eta vs tors. theta energy: -152.466 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1692.397051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.397051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.072720 (E_RNA) where: Base-Base interactions energy: -1169.649 where: short stacking energy: -490.474 Base-Backbone interact. energy: -3.459 local terms energy: -520.964396 where: bonds (distance) C4'-P energy: -98.489 bonds (distance) P-C4' energy: -96.182 flat angles C4'-P-C4' energy: -114.749 flat angles P-C4'-P energy: -70.397 tors. eta vs tors. theta energy: -141.147 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1681.179780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.179780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.187934 (E_RNA) where: Base-Base interactions energy: -1195.958 where: short stacking energy: -472.934 Base-Backbone interact. energy: 0.911 local terms energy: -490.141412 where: bonds (distance) C4'-P energy: -85.884 bonds (distance) P-C4' energy: -108.300 flat angles C4'-P-C4' energy: -111.408 flat angles P-C4'-P energy: -64.750 tors. eta vs tors. theta energy: -119.799 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1610.483698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.483698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.828461 (E_RNA) where: Base-Base interactions energy: -1124.576 where: short stacking energy: -461.469 Base-Backbone interact. energy: -3.170 local terms energy: -490.082210 where: bonds (distance) C4'-P energy: -93.047 bonds (distance) P-C4' energy: -88.997 flat angles C4'-P-C4' energy: -107.176 flat angles P-C4'-P energy: -69.273 tors. eta vs tors. theta energy: -131.589 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1545.047328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.047328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.856233 (E_RNA) where: Base-Base interactions energy: -1079.675 where: short stacking energy: -454.302 Base-Backbone interact. energy: -3.793 local terms energy: -463.388145 where: bonds (distance) C4'-P energy: -75.212 bonds (distance) P-C4' energy: -91.685 flat angles C4'-P-C4' energy: -100.428 flat angles P-C4'-P energy: -65.219 tors. eta vs tors. theta energy: -130.844 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1516.227800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.227800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.436183 (E_RNA) where: Base-Base interactions energy: -1056.869 where: short stacking energy: -449.084 Base-Backbone interact. energy: -0.156 local terms energy: -461.411066 where: bonds (distance) C4'-P energy: -88.451 bonds (distance) P-C4' energy: -89.525 flat angles C4'-P-C4' energy: -93.484 flat angles P-C4'-P energy: -58.718 tors. eta vs tors. theta energy: -131.234 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1401.723959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.723959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.100759 (E_RNA) where: Base-Base interactions energy: -962.479 where: short stacking energy: -387.625 Base-Backbone interact. energy: 6.036 local terms energy: -450.657261 where: bonds (distance) C4'-P energy: -93.822 bonds (distance) P-C4' energy: -78.814 flat angles C4'-P-C4' energy: -98.805 flat angles P-C4'-P energy: -74.601 tors. eta vs tors. theta energy: -104.616 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1335.424820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.424820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.557956 (E_RNA) where: Base-Base interactions energy: -918.504 where: short stacking energy: -384.788 Base-Backbone interact. energy: -0.848 local terms energy: -423.206363 where: bonds (distance) C4'-P energy: -73.815 bonds (distance) P-C4' energy: -84.095 flat angles C4'-P-C4' energy: -101.119 flat angles P-C4'-P energy: -61.454 tors. eta vs tors. theta energy: -102.723 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1212.658304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.658304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.639347 (E_RNA) where: Base-Base interactions energy: -866.319 where: short stacking energy: -340.426 Base-Backbone interact. energy: 1.352 local terms energy: -353.672185 where: bonds (distance) C4'-P energy: -69.488 bonds (distance) P-C4' energy: -72.961 flat angles C4'-P-C4' energy: -101.800 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1847.154290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.154290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.979155 (E_RNA) where: Base-Base interactions energy: -1297.051 where: short stacking energy: -547.170 Base-Backbone interact. energy: 0.258 local terms energy: -551.186310 where: bonds (distance) C4'-P energy: -107.639 bonds (distance) P-C4' energy: -98.278 flat angles C4'-P-C4' energy: -111.696 flat angles P-C4'-P energy: -74.868 tors. eta vs tors. theta energy: -158.705 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1783.442247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.442247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.170501 (E_RNA) where: Base-Base interactions energy: -1247.089 where: short stacking energy: -521.879 Base-Backbone interact. energy: -2.657 local terms energy: -540.424449 where: bonds (distance) C4'-P energy: -94.668 bonds (distance) P-C4' energy: -99.736 flat angles C4'-P-C4' energy: -113.938 flat angles P-C4'-P energy: -75.665 tors. eta vs tors. theta energy: -156.418 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1718.489127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.489127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.963943 (E_RNA) where: Base-Base interactions energy: -1204.694 where: short stacking energy: -481.591 Base-Backbone interact. energy: -2.127 local terms energy: -514.143008 where: bonds (distance) C4'-P energy: -94.173 bonds (distance) P-C4' energy: -94.963 flat angles C4'-P-C4' energy: -117.499 flat angles P-C4'-P energy: -74.678 tors. eta vs tors. theta energy: -132.830 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1651.291587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.291587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.825066 (E_RNA) where: Base-Base interactions energy: -1149.406 where: short stacking energy: -479.777 Base-Backbone interact. energy: -2.321 local terms energy: -501.098076 where: bonds (distance) C4'-P energy: -78.500 bonds (distance) P-C4' energy: -101.729 flat angles C4'-P-C4' energy: -101.792 flat angles P-C4'-P energy: -83.175 tors. eta vs tors. theta energy: -135.902 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1554.428144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.428144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.714686 (E_RNA) where: Base-Base interactions energy: -1069.401 where: short stacking energy: -445.105 Base-Backbone interact. energy: -3.462 local terms energy: -488.851504 where: bonds (distance) C4'-P energy: -87.539 bonds (distance) P-C4' energy: -91.162 flat angles C4'-P-C4' energy: -105.489 flat angles P-C4'-P energy: -76.231 tors. eta vs tors. theta energy: -128.430 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1529.415404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.415404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.607201 (E_RNA) where: Base-Base interactions energy: -1048.972 where: short stacking energy: -410.691 Base-Backbone interact. energy: -1.185 local terms energy: -480.449984 where: bonds (distance) C4'-P energy: -102.560 bonds (distance) P-C4' energy: -108.025 flat angles C4'-P-C4' energy: -93.135 flat angles P-C4'-P energy: -57.598 tors. eta vs tors. theta energy: -119.131 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1463.589278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.589278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.771379 (E_RNA) where: Base-Base interactions energy: -1036.682 where: short stacking energy: -438.557 Base-Backbone interact. energy: -2.479 local terms energy: -427.610319 where: bonds (distance) C4'-P energy: -87.394 bonds (distance) P-C4' energy: -66.921 flat angles C4'-P-C4' energy: -98.357 flat angles P-C4'-P energy: -67.004 tors. eta vs tors. theta energy: -107.934 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1369.604612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.604612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.730799 (E_RNA) where: Base-Base interactions energy: -962.872 where: short stacking energy: -388.247 Base-Backbone interact. energy: 5.334 local terms energy: -419.192050 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -87.088 flat angles C4'-P-C4' energy: -102.508 flat angles P-C4'-P energy: -72.129 tors. eta vs tors. theta energy: -93.149 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1303.142118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.142118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.572791 (E_RNA) where: Base-Base interactions energy: -925.187 where: short stacking energy: -370.338 Base-Backbone interact. energy: 0.304 local terms energy: -393.689973 where: bonds (distance) C4'-P energy: -65.989 bonds (distance) P-C4' energy: -90.337 flat angles C4'-P-C4' energy: -89.749 flat angles P-C4'-P energy: -47.842 tors. eta vs tors. theta energy: -99.773 Dist. restrs. and SS energy: 15.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1184.139849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.139849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.739688 (E_RNA) where: Base-Base interactions energy: -837.351 where: short stacking energy: -322.227 Base-Backbone interact. energy: -0.064 local terms energy: -351.325578 where: bonds (distance) C4'-P energy: -83.600 bonds (distance) P-C4' energy: -82.053 flat angles C4'-P-C4' energy: -80.694 flat angles P-C4'-P energy: -48.785 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1849.612724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.612724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.388446 (E_RNA) where: Base-Base interactions energy: -1282.096 where: short stacking energy: -548.846 Base-Backbone interact. energy: -1.276 local terms energy: -568.016962 where: bonds (distance) C4'-P energy: -103.334 bonds (distance) P-C4' energy: -106.194 flat angles C4'-P-C4' energy: -123.219 flat angles P-C4'-P energy: -67.965 tors. eta vs tors. theta energy: -167.305 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1777.912103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.912103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.962213 (E_RNA) where: Base-Base interactions energy: -1244.784 where: short stacking energy: -503.982 Base-Backbone interact. energy: -1.232 local terms energy: -533.946100 where: bonds (distance) C4'-P energy: -94.055 bonds (distance) P-C4' energy: -103.438 flat angles C4'-P-C4' energy: -111.291 flat angles P-C4'-P energy: -77.908 tors. eta vs tors. theta energy: -147.254 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1765.338962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.338962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.577545 (E_RNA) where: Base-Base interactions energy: -1216.806 where: short stacking energy: -511.094 Base-Backbone interact. energy: -2.479 local terms energy: -553.292221 where: bonds (distance) C4'-P energy: -88.346 bonds (distance) P-C4' energy: -111.734 flat angles C4'-P-C4' energy: -123.189 flat angles P-C4'-P energy: -75.683 tors. eta vs tors. theta energy: -154.340 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1672.547813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.547813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.977240 (E_RNA) where: Base-Base interactions energy: -1154.824 where: short stacking energy: -495.020 Base-Backbone interact. energy: -3.984 local terms energy: -515.169186 where: bonds (distance) C4'-P energy: -96.545 bonds (distance) P-C4' energy: -97.087 flat angles C4'-P-C4' energy: -103.671 flat angles P-C4'-P energy: -64.432 tors. eta vs tors. theta energy: -153.434 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1571.946216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.946216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.827752 (E_RNA) where: Base-Base interactions energy: -1105.997 where: short stacking energy: -451.272 Base-Backbone interact. energy: -2.862 local terms energy: -470.968370 where: bonds (distance) C4'-P energy: -86.351 bonds (distance) P-C4' energy: -79.883 flat angles C4'-P-C4' energy: -112.106 flat angles P-C4'-P energy: -65.578 tors. eta vs tors. theta energy: -127.050 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1556.998846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.998846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.687501 (E_RNA) where: Base-Base interactions energy: -1074.821 where: short stacking energy: -437.778 Base-Backbone interact. energy: -2.795 local terms energy: -482.071374 where: bonds (distance) C4'-P energy: -96.017 bonds (distance) P-C4' energy: -88.351 flat angles C4'-P-C4' energy: -103.774 flat angles P-C4'-P energy: -68.593 tors. eta vs tors. theta energy: -125.336 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1442.211817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.211817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.736007 (E_RNA) where: Base-Base interactions energy: -982.251 where: short stacking energy: -413.230 Base-Backbone interact. energy: -0.720 local terms energy: -461.764324 where: bonds (distance) C4'-P energy: -94.147 bonds (distance) P-C4' energy: -81.857 flat angles C4'-P-C4' energy: -106.754 flat angles P-C4'-P energy: -60.293 tors. eta vs tors. theta energy: -118.714 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1375.681085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.681085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.160236 (E_RNA) where: Base-Base interactions energy: -955.820 where: short stacking energy: -406.317 Base-Backbone interact. energy: -1.923 local terms energy: -422.417253 where: bonds (distance) C4'-P energy: -74.341 bonds (distance) P-C4' energy: -86.250 flat angles C4'-P-C4' energy: -84.014 flat angles P-C4'-P energy: -70.221 tors. eta vs tors. theta energy: -107.591 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1311.956706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.956706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.721131 (E_RNA) where: Base-Base interactions energy: -931.815 where: short stacking energy: -366.952 Base-Backbone interact. energy: 0.607 local terms energy: -385.512864 where: bonds (distance) C4'-P energy: -65.797 bonds (distance) P-C4' energy: -77.958 flat angles C4'-P-C4' energy: -96.117 flat angles P-C4'-P energy: -60.872 tors. eta vs tors. theta energy: -84.769 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1212.387413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.387413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.313917 (E_RNA) where: Base-Base interactions energy: -864.368 where: short stacking energy: -322.212 Base-Backbone interact. energy: -0.341 local terms energy: -354.604956 where: bonds (distance) C4'-P energy: -74.993 bonds (distance) P-C4' energy: -81.708 flat angles C4'-P-C4' energy: -85.057 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1843.862732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.862732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.978774 (E_RNA) where: Base-Base interactions energy: -1294.279 where: short stacking energy: -549.561 Base-Backbone interact. energy: 0.011 local terms energy: -550.710678 where: bonds (distance) C4'-P energy: -99.953 bonds (distance) P-C4' energy: -113.734 flat angles C4'-P-C4' energy: -114.928 flat angles P-C4'-P energy: -68.857 tors. eta vs tors. theta energy: -153.237 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1739.199404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.199404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.214329 (E_RNA) where: Base-Base interactions energy: -1224.197 where: short stacking energy: -483.152 Base-Backbone interact. energy: -0.806 local terms energy: -517.211766 where: bonds (distance) C4'-P energy: -84.654 bonds (distance) P-C4' energy: -103.543 flat angles C4'-P-C4' energy: -112.711 flat angles P-C4'-P energy: -81.622 tors. eta vs tors. theta energy: -134.682 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1743.592967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.592967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.410378 (E_RNA) where: Base-Base interactions energy: -1203.582 where: short stacking energy: -486.028 Base-Backbone interact. energy: -0.276 local terms energy: -546.552717 where: bonds (distance) C4'-P energy: -93.520 bonds (distance) P-C4' energy: -107.178 flat angles C4'-P-C4' energy: -110.320 flat angles P-C4'-P energy: -80.522 tors. eta vs tors. theta energy: -155.012 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1666.723755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.723755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.390011 (E_RNA) where: Base-Base interactions energy: -1156.676 where: short stacking energy: -486.733 Base-Backbone interact. energy: -3.376 local terms energy: -507.337876 where: bonds (distance) C4'-P energy: -86.560 bonds (distance) P-C4' energy: -103.607 flat angles C4'-P-C4' energy: -107.840 flat angles P-C4'-P energy: -67.385 tors. eta vs tors. theta energy: -141.946 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1552.963670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.963670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.070937 (E_RNA) where: Base-Base interactions energy: -1077.717 where: short stacking energy: -458.842 Base-Backbone interact. energy: -1.648 local terms energy: -480.705612 where: bonds (distance) C4'-P energy: -94.035 bonds (distance) P-C4' energy: -94.300 flat angles C4'-P-C4' energy: -102.213 flat angles P-C4'-P energy: -65.842 tors. eta vs tors. theta energy: -124.316 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1534.721350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.721350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.556362 (E_RNA) where: Base-Base interactions energy: -1037.688 where: short stacking energy: -410.741 Base-Backbone interact. energy: -1.077 local terms energy: -497.791993 where: bonds (distance) C4'-P energy: -86.841 bonds (distance) P-C4' energy: -96.541 flat angles C4'-P-C4' energy: -113.068 flat angles P-C4'-P energy: -74.339 tors. eta vs tors. theta energy: -127.004 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1459.586368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.586368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.369798 (E_RNA) where: Base-Base interactions energy: -1014.480 where: short stacking energy: -416.390 Base-Backbone interact. energy: -3.305 local terms energy: -444.585055 where: bonds (distance) C4'-P energy: -82.654 bonds (distance) P-C4' energy: -92.173 flat angles C4'-P-C4' energy: -90.564 flat angles P-C4'-P energy: -60.966 tors. eta vs tors. theta energy: -118.227 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1342.079663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.079663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.247058 (E_RNA) where: Base-Base interactions energy: -923.361 where: short stacking energy: -366.341 Base-Backbone interact. energy: -1.918 local terms energy: -422.968842 where: bonds (distance) C4'-P energy: -82.415 bonds (distance) P-C4' energy: -76.529 flat angles C4'-P-C4' energy: -93.585 flat angles P-C4'-P energy: -77.887 tors. eta vs tors. theta energy: -92.552 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1236.963931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.963931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.618424 (E_RNA) where: Base-Base interactions energy: -870.090 where: short stacking energy: -340.783 Base-Backbone interact. energy: -0.060 local terms energy: -369.469152 where: bonds (distance) C4'-P energy: -83.774 bonds (distance) P-C4' energy: -89.348 flat angles C4'-P-C4' energy: -82.500 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1254.740193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.740193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.937445 (E_RNA) where: Base-Base interactions energy: -889.168 where: short stacking energy: -334.101 Base-Backbone interact. energy: 2.654 local terms energy: -371.423206 where: bonds (distance) C4'-P energy: -87.108 bonds (distance) P-C4' energy: -86.591 flat angles C4'-P-C4' energy: -69.951 flat angles P-C4'-P energy: -45.556 tors. eta vs tors. theta energy: -82.218 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1851.880494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.880494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.930162 (E_RNA) where: Base-Base interactions energy: -1297.743 where: short stacking energy: -561.513 Base-Backbone interact. energy: -1.652 local terms energy: -553.535493 where: bonds (distance) C4'-P energy: -101.378 bonds (distance) P-C4' energy: -83.894 flat angles C4'-P-C4' energy: -121.584 flat angles P-C4'-P energy: -78.408 tors. eta vs tors. theta energy: -168.271 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1788.881436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.881436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.488598 (E_RNA) where: Base-Base interactions energy: -1250.485 where: short stacking energy: -517.203 Base-Backbone interact. energy: -3.308 local terms energy: -543.695801 where: bonds (distance) C4'-P energy: -97.612 bonds (distance) P-C4' energy: -96.074 flat angles C4'-P-C4' energy: -117.384 flat angles P-C4'-P energy: -79.577 tors. eta vs tors. theta energy: -153.049 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1727.205144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.205144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.883907 (E_RNA) where: Base-Base interactions energy: -1236.652 where: short stacking energy: -503.696 Base-Backbone interact. energy: 3.352 local terms energy: -495.584284 where: bonds (distance) C4'-P energy: -80.436 bonds (distance) P-C4' energy: -91.044 flat angles C4'-P-C4' energy: -114.615 flat angles P-C4'-P energy: -79.326 tors. eta vs tors. theta energy: -130.163 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1646.440014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.440014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.744000 (E_RNA) where: Base-Base interactions energy: -1133.605 where: short stacking energy: -496.096 Base-Backbone interact. energy: 1.104 local terms energy: -515.243095 where: bonds (distance) C4'-P energy: -97.453 bonds (distance) P-C4' energy: -99.446 flat angles C4'-P-C4' energy: -105.381 flat angles P-C4'-P energy: -74.200 tors. eta vs tors. theta energy: -138.763 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1557.742995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.742995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.518211 (E_RNA) where: Base-Base interactions energy: -1072.064 where: short stacking energy: -454.979 Base-Backbone interact. energy: -3.129 local terms energy: -491.324629 where: bonds (distance) C4'-P energy: -103.051 bonds (distance) P-C4' energy: -102.604 flat angles C4'-P-C4' energy: -99.697 flat angles P-C4'-P energy: -68.067 tors. eta vs tors. theta energy: -117.905 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1542.885791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.885791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.401556 (E_RNA) where: Base-Base interactions energy: -1075.064 where: short stacking energy: -439.478 Base-Backbone interact. energy: -1.632 local terms energy: -467.705286 where: bonds (distance) C4'-P energy: -82.937 bonds (distance) P-C4' energy: -85.234 flat angles C4'-P-C4' energy: -104.159 flat angles P-C4'-P energy: -63.334 tors. eta vs tors. theta energy: -132.042 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1442.512205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.512205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.357783 (E_RNA) where: Base-Base interactions energy: -986.061 where: short stacking energy: -422.885 Base-Backbone interact. energy: -0.786 local terms energy: -459.511135 where: bonds (distance) C4'-P energy: -77.376 bonds (distance) P-C4' energy: -88.488 flat angles C4'-P-C4' energy: -113.988 flat angles P-C4'-P energy: -65.562 tors. eta vs tors. theta energy: -114.097 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1311.305202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.305202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.348519 (E_RNA) where: Base-Base interactions energy: -911.088 where: short stacking energy: -357.346 Base-Backbone interact. energy: -0.578 local terms energy: -401.682909 where: bonds (distance) C4'-P energy: -70.150 bonds (distance) P-C4' energy: -88.567 flat angles C4'-P-C4' energy: -90.424 flat angles P-C4'-P energy: -64.901 tors. eta vs tors. theta energy: -87.641 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1301.562104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.562104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.911122 (E_RNA) where: Base-Base interactions energy: -893.241 where: short stacking energy: -353.393 Base-Backbone interact. energy: -4.713 local terms energy: -406.957808 where: bonds (distance) C4'-P energy: -88.247 bonds (distance) P-C4' energy: -80.054 flat angles C4'-P-C4' energy: -92.810 flat angles P-C4'-P energy: -55.594 tors. eta vs tors. theta energy: -90.254 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1239.707629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.707629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.195728 (E_RNA) where: Base-Base interactions energy: -857.643 where: short stacking energy: -349.519 Base-Backbone interact. energy: 3.075 local terms energy: -389.627954 where: bonds (distance) C4'-P energy: -96.568 bonds (distance) P-C4' energy: -77.545 flat angles C4'-P-C4' energy: -87.489 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -86.136 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1823.858616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.858616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.146554 (E_RNA) where: Base-Base interactions energy: -1267.336 where: short stacking energy: -546.734 Base-Backbone interact. energy: -1.612 local terms energy: -556.198114 where: bonds (distance) C4'-P energy: -104.960 bonds (distance) P-C4' energy: -104.194 flat angles C4'-P-C4' energy: -113.133 flat angles P-C4'-P energy: -76.845 tors. eta vs tors. theta energy: -157.065 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1795.625017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.625017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.197864 (E_RNA) where: Base-Base interactions energy: -1246.280 where: short stacking energy: -516.699 Base-Backbone interact. energy: -2.590 local terms energy: -552.327390 where: bonds (distance) C4'-P energy: -103.690 bonds (distance) P-C4' energy: -100.695 flat angles C4'-P-C4' energy: -115.391 flat angles P-C4'-P energy: -80.225 tors. eta vs tors. theta energy: -152.326 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1707.428117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.428117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.121341 (E_RNA) where: Base-Base interactions energy: -1208.686 where: short stacking energy: -452.716 Base-Backbone interact. energy: 4.600 local terms energy: -505.035962 where: bonds (distance) C4'-P energy: -85.897 bonds (distance) P-C4' energy: -101.084 flat angles C4'-P-C4' energy: -120.705 flat angles P-C4'-P energy: -67.368 tors. eta vs tors. theta energy: -129.982 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1662.753550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.753550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.774257 (E_RNA) where: Base-Base interactions energy: -1146.062 where: short stacking energy: -481.967 Base-Backbone interact. energy: -0.126 local terms energy: -517.586926 where: bonds (distance) C4'-P energy: -94.741 bonds (distance) P-C4' energy: -95.564 flat angles C4'-P-C4' energy: -110.706 flat angles P-C4'-P energy: -70.681 tors. eta vs tors. theta energy: -145.895 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1570.946259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.946259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.990074 (E_RNA) where: Base-Base interactions energy: -1093.111 where: short stacking energy: -453.138 Base-Backbone interact. energy: -3.221 local terms energy: -475.658383 where: bonds (distance) C4'-P energy: -84.368 bonds (distance) P-C4' energy: -92.242 flat angles C4'-P-C4' energy: -108.796 flat angles P-C4'-P energy: -65.472 tors. eta vs tors. theta energy: -124.781 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1535.456279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.456279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.717597 (E_RNA) where: Base-Base interactions energy: -1059.570 where: short stacking energy: -442.408 Base-Backbone interact. energy: 1.300 local terms energy: -487.447529 where: bonds (distance) C4'-P energy: -104.240 bonds (distance) P-C4' energy: -81.752 flat angles C4'-P-C4' energy: -98.222 flat angles P-C4'-P energy: -77.723 tors. eta vs tors. theta energy: -125.511 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1421.058074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.058074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.590397 (E_RNA) where: Base-Base interactions energy: -973.852 where: short stacking energy: -390.878 Base-Backbone interact. energy: -2.214 local terms energy: -450.524423 where: bonds (distance) C4'-P energy: -91.771 bonds (distance) P-C4' energy: -95.196 flat angles C4'-P-C4' energy: -94.531 flat angles P-C4'-P energy: -56.825 tors. eta vs tors. theta energy: -112.202 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1286.658590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.658590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.311378 (E_RNA) where: Base-Base interactions energy: -886.558 where: short stacking energy: -351.704 Base-Backbone interact. energy: 5.140 local terms energy: -408.893557 where: bonds (distance) C4'-P energy: -102.747 bonds (distance) P-C4' energy: -84.379 flat angles C4'-P-C4' energy: -93.263 flat angles P-C4'-P energy: -50.801 tors. eta vs tors. theta energy: -77.703 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1287.548429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.548429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.550048 (E_RNA) where: Base-Base interactions energy: -914.416 where: short stacking energy: -346.054 Base-Backbone interact. energy: -3.996 local terms energy: -376.138106 where: bonds (distance) C4'-P energy: -78.549 bonds (distance) P-C4' energy: -80.472 flat angles C4'-P-C4' energy: -86.112 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -83.109 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1302.593529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.593529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.735594 (E_RNA) where: Base-Base interactions energy: -908.578 where: short stacking energy: -384.633 Base-Backbone interact. energy: -2.565 local terms energy: -396.592715 where: bonds (distance) C4'-P energy: -74.000 bonds (distance) P-C4' energy: -91.427 flat angles C4'-P-C4' energy: -91.616 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -94.064 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1852.306508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.306508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.763579 (E_RNA) where: Base-Base interactions energy: -1275.705 where: short stacking energy: -563.214 Base-Backbone interact. energy: -1.926 local terms energy: -576.133209 where: bonds (distance) C4'-P energy: -92.788 bonds (distance) P-C4' energy: -108.726 flat angles C4'-P-C4' energy: -123.793 flat angles P-C4'-P energy: -89.257 tors. eta vs tors. theta energy: -161.570 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1726.461640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.461640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.836346 (E_RNA) where: Base-Base interactions energy: -1206.707 where: short stacking energy: -479.930 Base-Backbone interact. energy: 1.625 local terms energy: -522.754540 where: bonds (distance) C4'-P energy: -102.599 bonds (distance) P-C4' energy: -102.712 flat angles C4'-P-C4' energy: -112.522 flat angles P-C4'-P energy: -72.000 tors. eta vs tors. theta energy: -132.921 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1733.421585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.421585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.273321 (E_RNA) where: Base-Base interactions energy: -1206.837 where: short stacking energy: -511.034 Base-Backbone interact. energy: 2.867 local terms energy: -535.302739 where: bonds (distance) C4'-P energy: -86.359 bonds (distance) P-C4' energy: -108.779 flat angles C4'-P-C4' energy: -107.153 flat angles P-C4'-P energy: -84.729 tors. eta vs tors. theta energy: -148.283 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1626.390967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.390967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.052309 (E_RNA) where: Base-Base interactions energy: -1144.017 where: short stacking energy: -483.821 Base-Backbone interact. energy: 1.222 local terms energy: -484.257714 where: bonds (distance) C4'-P energy: -83.001 bonds (distance) P-C4' energy: -79.063 flat angles C4'-P-C4' energy: -109.276 flat angles P-C4'-P energy: -74.309 tors. eta vs tors. theta energy: -138.609 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1590.179088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.179088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.046910 (E_RNA) where: Base-Base interactions energy: -1113.346 where: short stacking energy: -439.737 Base-Backbone interact. energy: -1.034 local terms energy: -476.666501 where: bonds (distance) C4'-P energy: -88.292 bonds (distance) P-C4' energy: -87.372 flat angles C4'-P-C4' energy: -106.151 flat angles P-C4'-P energy: -71.559 tors. eta vs tors. theta energy: -123.293 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1499.744003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.744003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.249491 (E_RNA) where: Base-Base interactions energy: -1048.613 where: short stacking energy: -451.970 Base-Backbone interact. energy: 1.816 local terms energy: -461.452392 where: bonds (distance) C4'-P energy: -88.744 bonds (distance) P-C4' energy: -87.362 flat angles C4'-P-C4' energy: -97.318 flat angles P-C4'-P energy: -71.845 tors. eta vs tors. theta energy: -116.183 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1480.585823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.585823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.451345 (E_RNA) where: Base-Base interactions energy: -1010.143 where: short stacking energy: -421.252 Base-Backbone interact. energy: -2.555 local terms energy: -471.753510 where: bonds (distance) C4'-P energy: -86.947 bonds (distance) P-C4' energy: -93.754 flat angles C4'-P-C4' energy: -112.774 flat angles P-C4'-P energy: -62.084 tors. eta vs tors. theta energy: -116.195 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1329.200962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.200962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.655982 (E_RNA) where: Base-Base interactions energy: -916.201 where: short stacking energy: -371.603 Base-Backbone interact. energy: 2.888 local terms energy: -428.342676 where: bonds (distance) C4'-P energy: -80.688 bonds (distance) P-C4' energy: -105.857 flat angles C4'-P-C4' energy: -97.546 flat angles P-C4'-P energy: -57.562 tors. eta vs tors. theta energy: -86.690 Dist. restrs. and SS energy: 12.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1227.764521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.764521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.924603 (E_RNA) where: Base-Base interactions energy: -854.801 where: short stacking energy: -330.647 Base-Backbone interact. energy: -0.119 local terms energy: -383.004361 where: bonds (distance) C4'-P energy: -75.082 bonds (distance) P-C4' energy: -87.167 flat angles C4'-P-C4' energy: -85.400 flat angles P-C4'-P energy: -69.444 tors. eta vs tors. theta energy: -65.911 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1265.386142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.386142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.467833 (E_RNA) where: Base-Base interactions energy: -884.646 where: short stacking energy: -350.038 Base-Backbone interact. energy: -2.960 local terms energy: -384.861448 where: bonds (distance) C4'-P energy: -72.623 bonds (distance) P-C4' energy: -76.036 flat angles C4'-P-C4' energy: -91.707 flat angles P-C4'-P energy: -55.133 tors. eta vs tors. theta energy: -89.363 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1871.962974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.962974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.205219 (E_RNA) where: Base-Base interactions energy: -1305.707 where: short stacking energy: -562.994 Base-Backbone interact. energy: -1.078 local terms energy: -566.419980 where: bonds (distance) C4'-P energy: -106.918 bonds (distance) P-C4' energy: -106.461 flat angles C4'-P-C4' energy: -118.593 flat angles P-C4'-P energy: -76.659 tors. eta vs tors. theta energy: -157.789 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1769.771640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.771640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.023748 (E_RNA) where: Base-Base interactions energy: -1247.619 where: short stacking energy: -507.607 Base-Backbone interact. energy: -3.116 local terms energy: -521.287995 where: bonds (distance) C4'-P energy: -99.517 bonds (distance) P-C4' energy: -86.772 flat angles C4'-P-C4' energy: -114.347 flat angles P-C4'-P energy: -79.186 tors. eta vs tors. theta energy: -141.466 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1732.685149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.685149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.042619 (E_RNA) where: Base-Base interactions energy: -1198.687 where: short stacking energy: -497.741 Base-Backbone interact. energy: 7.293 local terms energy: -548.648643 where: bonds (distance) C4'-P energy: -91.556 bonds (distance) P-C4' energy: -100.046 flat angles C4'-P-C4' energy: -112.431 flat angles P-C4'-P energy: -87.388 tors. eta vs tors. theta energy: -157.228 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1660.537742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.537742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.613810 (E_RNA) where: Base-Base interactions energy: -1142.360 where: short stacking energy: -487.174 Base-Backbone interact. energy: -2.940 local terms energy: -517.313997 where: bonds (distance) C4'-P energy: -74.328 bonds (distance) P-C4' energy: -103.920 flat angles C4'-P-C4' energy: -115.355 flat angles P-C4'-P energy: -78.723 tors. eta vs tors. theta energy: -144.988 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1597.353258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.353258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.497355 (E_RNA) where: Base-Base interactions energy: -1095.523 where: short stacking energy: -455.568 Base-Backbone interact. energy: -3.663 local terms energy: -506.311661 where: bonds (distance) C4'-P energy: -97.701 bonds (distance) P-C4' energy: -105.051 flat angles C4'-P-C4' energy: -104.030 flat angles P-C4'-P energy: -65.100 tors. eta vs tors. theta energy: -134.430 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1508.708014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.708014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.572467 (E_RNA) where: Base-Base interactions energy: -1037.791 where: short stacking energy: -406.368 Base-Backbone interact. energy: -2.199 local terms energy: -470.582965 where: bonds (distance) C4'-P energy: -93.267 bonds (distance) P-C4' energy: -93.338 flat angles C4'-P-C4' energy: -101.701 flat angles P-C4'-P energy: -69.418 tors. eta vs tors. theta energy: -112.858 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1477.176727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.176727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.076788 (E_RNA) where: Base-Base interactions energy: -1012.279 where: short stacking energy: -432.777 Base-Backbone interact. energy: -2.621 local terms energy: -466.176823 where: bonds (distance) C4'-P energy: -103.799 bonds (distance) P-C4' energy: -82.034 flat angles C4'-P-C4' energy: -106.274 flat angles P-C4'-P energy: -59.140 tors. eta vs tors. theta energy: -114.929 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1372.414752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.414752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.874636 (E_RNA) where: Base-Base interactions energy: -941.720 where: short stacking energy: -391.285 Base-Backbone interact. energy: -1.265 local terms energy: -436.889251 where: bonds (distance) C4'-P energy: -93.720 bonds (distance) P-C4' energy: -100.466 flat angles C4'-P-C4' energy: -85.748 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -110.423 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1340.450883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.450883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.013135 (E_RNA) where: Base-Base interactions energy: -915.904 where: short stacking energy: -366.266 Base-Backbone interact. energy: -3.157 local terms energy: -424.952022 where: bonds (distance) C4'-P energy: -76.070 bonds (distance) P-C4' energy: -99.013 flat angles C4'-P-C4' energy: -98.510 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -107.785 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1227.961878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.961878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.107110 (E_RNA) where: Base-Base interactions energy: -867.914 where: short stacking energy: -331.133 Base-Backbone interact. energy: 0.503 local terms energy: -363.696008 where: bonds (distance) C4'-P energy: -67.890 bonds (distance) P-C4' energy: -91.161 flat angles C4'-P-C4' energy: -81.729 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -75.710 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1893.010869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.010869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.223055 (E_RNA) where: Base-Base interactions energy: -1308.972 where: short stacking energy: -547.899 Base-Backbone interact. energy: -0.792 local terms energy: -584.459061 where: bonds (distance) C4'-P energy: -87.894 bonds (distance) P-C4' energy: -115.188 flat angles C4'-P-C4' energy: -124.422 flat angles P-C4'-P energy: -93.746 tors. eta vs tors. theta energy: -163.209 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1758.632205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.632205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.025682 (E_RNA) where: Base-Base interactions energy: -1237.972 where: short stacking energy: -495.831 Base-Backbone interact. energy: -1.578 local terms energy: -522.474900 where: bonds (distance) C4'-P energy: -88.933 bonds (distance) P-C4' energy: -94.268 flat angles C4'-P-C4' energy: -115.957 flat angles P-C4'-P energy: -81.615 tors. eta vs tors. theta energy: -141.702 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1727.070077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.070077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.441339 (E_RNA) where: Base-Base interactions energy: -1214.343 where: short stacking energy: -507.125 Base-Backbone interact. energy: -2.645 local terms energy: -515.453010 where: bonds (distance) C4'-P energy: -92.667 bonds (distance) P-C4' energy: -100.404 flat angles C4'-P-C4' energy: -106.867 flat angles P-C4'-P energy: -67.677 tors. eta vs tors. theta energy: -147.839 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1709.593576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.593576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.676934 (E_RNA) where: Base-Base interactions energy: -1176.106 where: short stacking energy: -522.625 Base-Backbone interact. energy: 0.476 local terms energy: -535.047683 where: bonds (distance) C4'-P energy: -81.451 bonds (distance) P-C4' energy: -105.785 flat angles C4'-P-C4' energy: -121.371 flat angles P-C4'-P energy: -78.782 tors. eta vs tors. theta energy: -147.658 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1543.006546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.006546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.482698 (E_RNA) where: Base-Base interactions energy: -1095.862 where: short stacking energy: -440.163 Base-Backbone interact. energy: 2.010 local terms energy: -456.630710 where: bonds (distance) C4'-P energy: -87.861 bonds (distance) P-C4' energy: -93.443 flat angles C4'-P-C4' energy: -94.351 flat angles P-C4'-P energy: -62.668 tors. eta vs tors. theta energy: -118.308 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1539.063835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.063835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.082697 (E_RNA) where: Base-Base interactions energy: -1048.696 where: short stacking energy: -416.698 Base-Backbone interact. energy: 0.740 local terms energy: -492.126191 where: bonds (distance) C4'-P energy: -79.751 bonds (distance) P-C4' energy: -101.740 flat angles C4'-P-C4' energy: -112.844 flat angles P-C4'-P energy: -74.355 tors. eta vs tors. theta energy: -123.436 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1449.948100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.948100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.089851 (E_RNA) where: Base-Base interactions energy: -1001.319 where: short stacking energy: -387.840 Base-Backbone interact. energy: 0.621 local terms energy: -452.392322 where: bonds (distance) C4'-P energy: -103.048 bonds (distance) P-C4' energy: -88.261 flat angles C4'-P-C4' energy: -95.042 flat angles P-C4'-P energy: -66.934 tors. eta vs tors. theta energy: -99.107 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1381.337239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.337239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.089028 (E_RNA) where: Base-Base interactions energy: -951.040 where: short stacking energy: -398.543 Base-Backbone interact. energy: 5.000 local terms energy: -440.049360 where: bonds (distance) C4'-P energy: -94.875 bonds (distance) P-C4' energy: -73.565 flat angles C4'-P-C4' energy: -102.150 flat angles P-C4'-P energy: -51.978 tors. eta vs tors. theta energy: -117.482 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1296.729801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.729801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.586036 (E_RNA) where: Base-Base interactions energy: -901.041 where: short stacking energy: -375.037 Base-Backbone interact. energy: -3.860 local terms energy: -401.685685 where: bonds (distance) C4'-P energy: -67.059 bonds (distance) P-C4' energy: -84.518 flat angles C4'-P-C4' energy: -83.002 flat angles P-C4'-P energy: -72.274 tors. eta vs tors. theta energy: -94.832 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1226.927707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.927707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.560148 (E_RNA) where: Base-Base interactions energy: -867.706 where: short stacking energy: -328.509 Base-Backbone interact. energy: 3.790 local terms energy: -365.643472 where: bonds (distance) C4'-P energy: -73.109 bonds (distance) P-C4' energy: -73.807 flat angles C4'-P-C4' energy: -100.212 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -70.046 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1869.121795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.121795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.084041 (E_RNA) where: Base-Base interactions energy: -1285.237 where: short stacking energy: -547.977 Base-Backbone interact. energy: -0.874 local terms energy: -583.972626 where: bonds (distance) C4'-P energy: -105.335 bonds (distance) P-C4' energy: -116.472 flat angles C4'-P-C4' energy: -122.122 flat angles P-C4'-P energy: -78.190 tors. eta vs tors. theta energy: -161.853 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1783.112837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.112837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.694521 (E_RNA) where: Base-Base interactions energy: -1250.896 where: short stacking energy: -490.938 Base-Backbone interact. energy: -2.466 local terms energy: -531.331885 where: bonds (distance) C4'-P energy: -94.204 bonds (distance) P-C4' energy: -113.147 flat angles C4'-P-C4' energy: -109.234 flat angles P-C4'-P energy: -70.988 tors. eta vs tors. theta energy: -143.759 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1736.782837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.782837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.132390 (E_RNA) where: Base-Base interactions energy: -1226.754 where: short stacking energy: -493.130 Base-Backbone interact. energy: -3.448 local terms energy: -510.929822 where: bonds (distance) C4'-P energy: -84.264 bonds (distance) P-C4' energy: -94.202 flat angles C4'-P-C4' energy: -117.658 flat angles P-C4'-P energy: -67.257 tors. eta vs tors. theta energy: -147.548 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1715.229153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.229153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.006375 (E_RNA) where: Base-Base interactions energy: -1166.726 where: short stacking energy: -503.505 Base-Backbone interact. energy: -3.248 local terms energy: -547.032618 where: bonds (distance) C4'-P energy: -97.668 bonds (distance) P-C4' energy: -100.518 flat angles C4'-P-C4' energy: -119.238 flat angles P-C4'-P energy: -75.278 tors. eta vs tors. theta energy: -154.330 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1570.534761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.534761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.722991 (E_RNA) where: Base-Base interactions energy: -1084.507 where: short stacking energy: -447.920 Base-Backbone interact. energy: 0.518 local terms energy: -493.733631 where: bonds (distance) C4'-P energy: -86.962 bonds (distance) P-C4' energy: -97.404 flat angles C4'-P-C4' energy: -119.762 flat angles P-C4'-P energy: -69.733 tors. eta vs tors. theta energy: -119.873 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1528.516880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.516880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.287792 (E_RNA) where: Base-Base interactions energy: -1053.747 where: short stacking energy: -427.765 Base-Backbone interact. energy: -1.049 local terms energy: -475.491955 where: bonds (distance) C4'-P energy: -89.823 bonds (distance) P-C4' energy: -102.081 flat angles C4'-P-C4' energy: -94.091 flat angles P-C4'-P energy: -81.578 tors. eta vs tors. theta energy: -107.919 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1424.757119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.757119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.483799 (E_RNA) where: Base-Base interactions energy: -979.723 where: short stacking energy: -415.846 Base-Backbone interact. energy: 1.478 local terms energy: -453.238488 where: bonds (distance) C4'-P energy: -82.426 bonds (distance) P-C4' energy: -94.029 flat angles C4'-P-C4' energy: -95.193 flat angles P-C4'-P energy: -62.871 tors. eta vs tors. theta energy: -118.719 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1392.635174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.635174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.307376 (E_RNA) where: Base-Base interactions energy: -947.435 where: short stacking energy: -383.171 Base-Backbone interact. energy: -0.506 local terms energy: -447.366244 where: bonds (distance) C4'-P energy: -98.942 bonds (distance) P-C4' energy: -82.701 flat angles C4'-P-C4' energy: -105.430 flat angles P-C4'-P energy: -56.617 tors. eta vs tors. theta energy: -103.675 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1296.030722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.030722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.374105 (E_RNA) where: Base-Base interactions energy: -899.142 where: short stacking energy: -358.485 Base-Backbone interact. energy: -2.480 local terms energy: -403.752361 where: bonds (distance) C4'-P energy: -81.159 bonds (distance) P-C4' energy: -86.556 flat angles C4'-P-C4' energy: -84.614 flat angles P-C4'-P energy: -59.176 tors. eta vs tors. theta energy: -92.247 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1237.670639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.670639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.764582 (E_RNA) where: Base-Base interactions energy: -871.176 where: short stacking energy: -338.817 Base-Backbone interact. energy: 1.314 local terms energy: -373.902559 where: bonds (distance) C4'-P energy: -71.060 bonds (distance) P-C4' energy: -75.729 flat angles C4'-P-C4' energy: -95.838 flat angles P-C4'-P energy: -58.304 tors. eta vs tors. theta energy: -72.971 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1852.997243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.997243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.188104 (E_RNA) where: Base-Base interactions energy: -1299.017 where: short stacking energy: -553.733 Base-Backbone interact. energy: 0.351 local terms energy: -555.522123 where: bonds (distance) C4'-P energy: -87.879 bonds (distance) P-C4' energy: -104.495 flat angles C4'-P-C4' energy: -122.259 flat angles P-C4'-P energy: -80.648 tors. eta vs tors. theta energy: -160.240 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1763.940866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.940866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.303512 (E_RNA) where: Base-Base interactions energy: -1222.514 where: short stacking energy: -486.846 Base-Backbone interact. energy: -1.300 local terms energy: -541.489980 where: bonds (distance) C4'-P energy: -100.331 bonds (distance) P-C4' energy: -107.342 flat angles C4'-P-C4' energy: -118.651 flat angles P-C4'-P energy: -80.917 tors. eta vs tors. theta energy: -134.249 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1769.034755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.034755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.208014 (E_RNA) where: Base-Base interactions energy: -1214.169 where: short stacking energy: -484.700 Base-Backbone interact. energy: -3.149 local terms energy: -557.889676 where: bonds (distance) C4'-P energy: -107.556 bonds (distance) P-C4' energy: -108.244 flat angles C4'-P-C4' energy: -110.825 flat angles P-C4'-P energy: -83.895 tors. eta vs tors. theta energy: -147.370 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1652.780305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.780305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.869877 (E_RNA) where: Base-Base interactions energy: -1148.492 where: short stacking energy: -489.250 Base-Backbone interact. energy: 0.608 local terms energy: -506.985671 where: bonds (distance) C4'-P energy: -76.501 bonds (distance) P-C4' energy: -102.557 flat angles C4'-P-C4' energy: -113.184 flat angles P-C4'-P energy: -67.201 tors. eta vs tors. theta energy: -147.542 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1559.322035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.322035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.181571 (E_RNA) where: Base-Base interactions energy: -1084.401 where: short stacking energy: -444.637 Base-Backbone interact. energy: -5.064 local terms energy: -476.716912 where: bonds (distance) C4'-P energy: -87.036 bonds (distance) P-C4' energy: -86.780 flat angles C4'-P-C4' energy: -112.377 flat angles P-C4'-P energy: -69.552 tors. eta vs tors. theta energy: -120.971 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1551.223205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.223205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.451323 (E_RNA) where: Base-Base interactions energy: -1066.274 where: short stacking energy: -445.848 Base-Backbone interact. energy: 0.018 local terms energy: -486.195412 where: bonds (distance) C4'-P energy: -88.862 bonds (distance) P-C4' energy: -78.518 flat angles C4'-P-C4' energy: -118.108 flat angles P-C4'-P energy: -69.651 tors. eta vs tors. theta energy: -131.056 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1416.728335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.728335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.202219 (E_RNA) where: Base-Base interactions energy: -960.641 where: short stacking energy: -398.439 Base-Backbone interact. energy: 1.575 local terms energy: -465.136450 where: bonds (distance) C4'-P energy: -87.855 bonds (distance) P-C4' energy: -95.025 flat angles C4'-P-C4' energy: -99.274 flat angles P-C4'-P energy: -69.224 tors. eta vs tors. theta energy: -113.758 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1365.081847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.081847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.851132 (E_RNA) where: Base-Base interactions energy: -957.316 where: short stacking energy: -383.838 Base-Backbone interact. energy: -4.452 local terms energy: -407.083499 where: bonds (distance) C4'-P energy: -85.175 bonds (distance) P-C4' energy: -80.463 flat angles C4'-P-C4' energy: -88.398 flat angles P-C4'-P energy: -60.043 tors. eta vs tors. theta energy: -93.004 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1288.673509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.673509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.382517 (E_RNA) where: Base-Base interactions energy: -908.354 where: short stacking energy: -350.037 Base-Backbone interact. energy: -2.775 local terms energy: -381.253384 where: bonds (distance) C4'-P energy: -70.486 bonds (distance) P-C4' energy: -82.564 flat angles C4'-P-C4' energy: -92.264 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -83.049 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1211.622588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.622588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.798393 (E_RNA) where: Base-Base interactions energy: -833.385 where: short stacking energy: -336.852 Base-Backbone interact. energy: 1.157 local terms energy: -385.570532 where: bonds (distance) C4'-P energy: -69.664 bonds (distance) P-C4' energy: -77.744 flat angles C4'-P-C4' energy: -109.211 flat angles P-C4'-P energy: -53.973 tors. eta vs tors. theta energy: -74.978 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1862.911345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.911345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.797817 (E_RNA) where: Base-Base interactions energy: -1297.863 where: short stacking energy: -537.224 Base-Backbone interact. energy: 2.619 local terms energy: -568.554580 where: bonds (distance) C4'-P energy: -86.265 bonds (distance) P-C4' energy: -106.695 flat angles C4'-P-C4' energy: -118.268 flat angles P-C4'-P energy: -93.194 tors. eta vs tors. theta energy: -164.132 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1781.001115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.001115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.304178 (E_RNA) where: Base-Base interactions energy: -1229.268 where: short stacking energy: -483.942 Base-Backbone interact. energy: -0.726 local terms energy: -552.310170 where: bonds (distance) C4'-P energy: -109.437 bonds (distance) P-C4' energy: -113.770 flat angles C4'-P-C4' energy: -121.638 flat angles P-C4'-P energy: -61.583 tors. eta vs tors. theta energy: -145.882 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1748.229932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.229932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.539074 (E_RNA) where: Base-Base interactions energy: -1225.938 where: short stacking energy: -518.235 Base-Backbone interact. energy: 0.571 local terms energy: -528.172468 where: bonds (distance) C4'-P energy: -80.705 bonds (distance) P-C4' energy: -97.401 flat angles C4'-P-C4' energy: -104.742 flat angles P-C4'-P energy: -83.256 tors. eta vs tors. theta energy: -162.068 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1650.804405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.804405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.429602 (E_RNA) where: Base-Base interactions energy: -1146.656 where: short stacking energy: -472.274 Base-Backbone interact. energy: -1.078 local terms energy: -504.695349 where: bonds (distance) C4'-P energy: -85.741 bonds (distance) P-C4' energy: -87.279 flat angles C4'-P-C4' energy: -110.749 flat angles P-C4'-P energy: -76.628 tors. eta vs tors. theta energy: -144.298 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1593.073796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.073796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.944831 (E_RNA) where: Base-Base interactions energy: -1112.940 where: short stacking energy: -462.255 Base-Backbone interact. energy: -2.409 local terms energy: -483.596247 where: bonds (distance) C4'-P energy: -80.930 bonds (distance) P-C4' energy: -103.678 flat angles C4'-P-C4' energy: -107.322 flat angles P-C4'-P energy: -58.614 tors. eta vs tors. theta energy: -133.053 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1542.491068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.491068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.342642 (E_RNA) where: Base-Base interactions energy: -1060.236 where: short stacking energy: -420.767 Base-Backbone interact. energy: 0.323 local terms energy: -485.429992 where: bonds (distance) C4'-P energy: -93.393 bonds (distance) P-C4' energy: -91.932 flat angles C4'-P-C4' energy: -104.164 flat angles P-C4'-P energy: -76.298 tors. eta vs tors. theta energy: -119.642 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1400.265531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.265531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.418025 (E_RNA) where: Base-Base interactions energy: -1006.575 where: short stacking energy: -421.076 Base-Backbone interact. energy: -2.409 local terms energy: -396.434191 where: bonds (distance) C4'-P energy: -66.633 bonds (distance) P-C4' energy: -62.667 flat angles C4'-P-C4' energy: -89.603 flat angles P-C4'-P energy: -62.883 tors. eta vs tors. theta energy: -114.647 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1321.126391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.126391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.139367 (E_RNA) where: Base-Base interactions energy: -929.120 where: short stacking energy: -375.806 Base-Backbone interact. energy: 0.879 local terms energy: -397.898428 where: bonds (distance) C4'-P energy: -67.694 bonds (distance) P-C4' energy: -89.333 flat angles C4'-P-C4' energy: -81.302 flat angles P-C4'-P energy: -61.598 tors. eta vs tors. theta energy: -97.971 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1299.944825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.944825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.229889 (E_RNA) where: Base-Base interactions energy: -890.891 where: short stacking energy: -354.415 Base-Backbone interact. energy: -0.398 local terms energy: -413.941563 where: bonds (distance) C4'-P energy: -73.070 bonds (distance) P-C4' energy: -90.453 flat angles C4'-P-C4' energy: -97.197 flat angles P-C4'-P energy: -62.561 tors. eta vs tors. theta energy: -90.660 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1206.557075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.557075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.917141 (E_RNA) where: Base-Base interactions energy: -839.115 where: short stacking energy: -341.563 Base-Backbone interact. energy: 8.827 local terms energy: -380.629068 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -98.794 flat angles C4'-P-C4' energy: -89.456 flat angles P-C4'-P energy: -61.689 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1834.467949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.467949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.138809 (E_RNA) where: Base-Base interactions energy: -1298.575 where: short stacking energy: -550.666 Base-Backbone interact. energy: -1.343 local terms energy: -536.220814 where: bonds (distance) C4'-P energy: -83.057 bonds (distance) P-C4' energy: -112.406 flat angles C4'-P-C4' energy: -121.716 flat angles P-C4'-P energy: -72.669 tors. eta vs tors. theta energy: -146.372 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1732.891359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.891359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.787894 (E_RNA) where: Base-Base interactions energy: -1218.366 where: short stacking energy: -487.034 Base-Backbone interact. energy: -2.152 local terms energy: -515.269359 where: bonds (distance) C4'-P energy: -85.898 bonds (distance) P-C4' energy: -102.957 flat angles C4'-P-C4' energy: -121.305 flat angles P-C4'-P energy: -64.712 tors. eta vs tors. theta energy: -140.397 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1751.974678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.974678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.921664 (E_RNA) where: Base-Base interactions energy: -1232.022 where: short stacking energy: -529.011 Base-Backbone interact. energy: -2.344 local terms energy: -523.555991 where: bonds (distance) C4'-P energy: -88.595 bonds (distance) P-C4' energy: -93.796 flat angles C4'-P-C4' energy: -121.699 flat angles P-C4'-P energy: -68.047 tors. eta vs tors. theta energy: -151.420 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1673.142690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.142690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.565034 (E_RNA) where: Base-Base interactions energy: -1148.292 where: short stacking energy: -476.290 Base-Backbone interact. energy: -0.333 local terms energy: -525.939947 where: bonds (distance) C4'-P energy: -98.394 bonds (distance) P-C4' energy: -97.416 flat angles C4'-P-C4' energy: -106.310 flat angles P-C4'-P energy: -75.764 tors. eta vs tors. theta energy: -148.056 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1566.452681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.452681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.077261 (E_RNA) where: Base-Base interactions energy: -1099.252 where: short stacking energy: -435.832 Base-Backbone interact. energy: -4.614 local terms energy: -469.212064 where: bonds (distance) C4'-P energy: -89.027 bonds (distance) P-C4' energy: -91.721 flat angles C4'-P-C4' energy: -90.949 flat angles P-C4'-P energy: -71.537 tors. eta vs tors. theta energy: -125.978 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1524.507353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.507353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.056890 (E_RNA) where: Base-Base interactions energy: -1060.591 where: short stacking energy: -423.854 Base-Backbone interact. energy: -1.045 local terms energy: -464.421185 where: bonds (distance) C4'-P energy: -94.749 bonds (distance) P-C4' energy: -92.283 flat angles C4'-P-C4' energy: -104.899 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -117.477 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1381.788076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.788076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.476979 (E_RNA) where: Base-Base interactions energy: -945.042 where: short stacking energy: -391.768 Base-Backbone interact. energy: -0.755 local terms energy: -438.679364 where: bonds (distance) C4'-P energy: -84.760 bonds (distance) P-C4' energy: -90.562 flat angles C4'-P-C4' energy: -100.068 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -115.339 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1373.038025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.038025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.284757 (E_RNA) where: Base-Base interactions energy: -958.496 where: short stacking energy: -378.810 Base-Backbone interact. energy: -2.489 local terms energy: -416.300298 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -86.785 flat angles C4'-P-C4' energy: -92.919 flat angles P-C4'-P energy: -70.172 tors. eta vs tors. theta energy: -106.005 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1345.667231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.667231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.572525 (E_RNA) where: Base-Base interactions energy: -936.530 where: short stacking energy: -377.754 Base-Backbone interact. energy: 4.079 local terms energy: -417.121295 where: bonds (distance) C4'-P energy: -92.358 bonds (distance) P-C4' energy: -73.775 flat angles C4'-P-C4' energy: -92.990 flat angles P-C4'-P energy: -59.147 tors. eta vs tors. theta energy: -98.852 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1207.380310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.380310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.982856 (E_RNA) where: Base-Base interactions energy: -846.097 where: short stacking energy: -329.535 Base-Backbone interact. energy: 2.611 local terms energy: -367.496885 where: bonds (distance) C4'-P energy: -73.072 bonds (distance) P-C4' energy: -94.673 flat angles C4'-P-C4' energy: -77.765 flat angles P-C4'-P energy: -50.944 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1860.768551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.768551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.575926 (E_RNA) where: Base-Base interactions energy: -1288.956 where: short stacking energy: -533.541 Base-Backbone interact. energy: -3.544 local terms energy: -569.076613 where: bonds (distance) C4'-P energy: -97.504 bonds (distance) P-C4' energy: -109.355 flat angles C4'-P-C4' energy: -114.164 flat angles P-C4'-P energy: -92.490 tors. eta vs tors. theta energy: -155.563 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1747.903774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.903774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.360883 (E_RNA) where: Base-Base interactions energy: -1217.013 where: short stacking energy: -488.322 Base-Backbone interact. energy: 2.017 local terms energy: -534.365586 where: bonds (distance) C4'-P energy: -103.538 bonds (distance) P-C4' energy: -107.646 flat angles C4'-P-C4' energy: -95.900 flat angles P-C4'-P energy: -80.430 tors. eta vs tors. theta energy: -146.853 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1737.774001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.774001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.968712 (E_RNA) where: Base-Base interactions energy: -1208.332 where: short stacking energy: -509.336 Base-Backbone interact. energy: -2.163 local terms energy: -531.474241 where: bonds (distance) C4'-P energy: -96.016 bonds (distance) P-C4' energy: -94.071 flat angles C4'-P-C4' energy: -112.988 flat angles P-C4'-P energy: -76.739 tors. eta vs tors. theta energy: -151.661 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1654.589533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.589533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.754957 (E_RNA) where: Base-Base interactions energy: -1169.641 where: short stacking energy: -495.739 Base-Backbone interact. energy: -2.249 local terms energy: -483.864174 where: bonds (distance) C4'-P energy: -74.975 bonds (distance) P-C4' energy: -80.699 flat angles C4'-P-C4' energy: -108.724 flat angles P-C4'-P energy: -71.438 tors. eta vs tors. theta energy: -148.029 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1615.509301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.509301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.862868 (E_RNA) where: Base-Base interactions energy: -1134.965 where: short stacking energy: -468.936 Base-Backbone interact. energy: -2.832 local terms energy: -487.065102 where: bonds (distance) C4'-P energy: -89.284 bonds (distance) P-C4' energy: -85.230 flat angles C4'-P-C4' energy: -109.972 flat angles P-C4'-P energy: -72.215 tors. eta vs tors. theta energy: -130.365 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1510.716763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.716763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.843053 (E_RNA) where: Base-Base interactions energy: -1058.326 where: short stacking energy: -426.368 Base-Backbone interact. energy: 2.797 local terms energy: -457.314089 where: bonds (distance) C4'-P energy: -103.042 bonds (distance) P-C4' energy: -84.184 flat angles C4'-P-C4' energy: -90.464 flat angles P-C4'-P energy: -64.452 tors. eta vs tors. theta energy: -115.172 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1407.563979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.563979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.105549 (E_RNA) where: Base-Base interactions energy: -984.624 where: short stacking energy: -393.524 Base-Backbone interact. energy: 2.625 local terms energy: -431.107184 where: bonds (distance) C4'-P energy: -79.192 bonds (distance) P-C4' energy: -94.011 flat angles C4'-P-C4' energy: -95.037 flat angles P-C4'-P energy: -59.077 tors. eta vs tors. theta energy: -103.790 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1392.839739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.839739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.177462 (E_RNA) where: Base-Base interactions energy: -964.423 where: short stacking energy: -400.016 Base-Backbone interact. energy: 1.409 local terms energy: -433.163803 where: bonds (distance) C4'-P energy: -86.080 bonds (distance) P-C4' energy: -85.112 flat angles C4'-P-C4' energy: -82.390 flat angles P-C4'-P energy: -72.670 tors. eta vs tors. theta energy: -106.911 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1350.989395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.989395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.730342 (E_RNA) where: Base-Base interactions energy: -920.782 where: short stacking energy: -354.353 Base-Backbone interact. energy: -4.729 local terms energy: -429.218593 where: bonds (distance) C4'-P energy: -83.474 bonds (distance) P-C4' energy: -85.415 flat angles C4'-P-C4' energy: -90.690 flat angles P-C4'-P energy: -62.920 tors. eta vs tors. theta energy: -106.718 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1183.367340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.367340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.119102 (E_RNA) where: Base-Base interactions energy: -818.904 where: short stacking energy: -330.116 Base-Backbone interact. energy: 4.677 local terms energy: -376.892044 where: bonds (distance) C4'-P energy: -81.155 bonds (distance) P-C4' energy: -75.895 flat angles C4'-P-C4' energy: -94.477 flat angles P-C4'-P energy: -56.237 tors. eta vs tors. theta energy: -69.128 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1857.277172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.277172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.110296 (E_RNA) where: Base-Base interactions energy: -1284.554 where: short stacking energy: -547.530 Base-Backbone interact. energy: -1.128 local terms energy: -572.428079 where: bonds (distance) C4'-P energy: -103.419 bonds (distance) P-C4' energy: -101.690 flat angles C4'-P-C4' energy: -126.602 flat angles P-C4'-P energy: -83.054 tors. eta vs tors. theta energy: -157.664 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1759.515498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.515498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.640640 (E_RNA) where: Base-Base interactions energy: -1248.677 where: short stacking energy: -472.809 Base-Backbone interact. energy: 1.447 local terms energy: -515.409943 where: bonds (distance) C4'-P energy: -94.136 bonds (distance) P-C4' energy: -91.647 flat angles C4'-P-C4' energy: -111.016 flat angles P-C4'-P energy: -82.669 tors. eta vs tors. theta energy: -135.942 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1719.411242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.411242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.334250 (E_RNA) where: Base-Base interactions energy: -1203.037 where: short stacking energy: -485.577 Base-Backbone interact. energy: -1.316 local terms energy: -517.981530 where: bonds (distance) C4'-P energy: -105.933 bonds (distance) P-C4' energy: -101.567 flat angles C4'-P-C4' energy: -97.928 flat angles P-C4'-P energy: -66.774 tors. eta vs tors. theta energy: -145.779 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1648.869867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.869867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.894486 (E_RNA) where: Base-Base interactions energy: -1144.274 where: short stacking energy: -474.634 Base-Backbone interact. energy: 0.050 local terms energy: -511.670273 where: bonds (distance) C4'-P energy: -94.365 bonds (distance) P-C4' energy: -99.415 flat angles C4'-P-C4' energy: -112.311 flat angles P-C4'-P energy: -63.951 tors. eta vs tors. theta energy: -141.628 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1621.594888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.594888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.439484 (E_RNA) where: Base-Base interactions energy: -1141.581 where: short stacking energy: -484.908 Base-Backbone interact. energy: -0.997 local terms energy: -479.861559 where: bonds (distance) C4'-P energy: -74.832 bonds (distance) P-C4' energy: -82.751 flat angles C4'-P-C4' energy: -114.881 flat angles P-C4'-P energy: -67.321 tors. eta vs tors. theta energy: -140.076 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1486.118459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.118459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.075923 (E_RNA) where: Base-Base interactions energy: -1042.448 where: short stacking energy: -417.950 Base-Backbone interact. energy: -0.175 local terms energy: -447.453490 where: bonds (distance) C4'-P energy: -77.479 bonds (distance) P-C4' energy: -91.298 flat angles C4'-P-C4' energy: -109.548 flat angles P-C4'-P energy: -60.302 tors. eta vs tors. theta energy: -108.826 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1400.707126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.707126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.339236 (E_RNA) where: Base-Base interactions energy: -963.088 where: short stacking energy: -372.400 Base-Backbone interact. energy: -2.554 local terms energy: -437.697467 where: bonds (distance) C4'-P energy: -84.210 bonds (distance) P-C4' energy: -95.826 flat angles C4'-P-C4' energy: -104.148 flat angles P-C4'-P energy: -58.124 tors. eta vs tors. theta energy: -95.390 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1412.460659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.460659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.045818 (E_RNA) where: Base-Base interactions energy: -988.040 where: short stacking energy: -409.239 Base-Backbone interact. energy: 2.399 local terms energy: -428.405287 where: bonds (distance) C4'-P energy: -88.181 bonds (distance) P-C4' energy: -94.158 flat angles C4'-P-C4' energy: -92.191 flat angles P-C4'-P energy: -51.668 tors. eta vs tors. theta energy: -102.206 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1357.477815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.477815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.463641 (E_RNA) where: Base-Base interactions energy: -955.305 where: short stacking energy: -377.270 Base-Backbone interact. energy: 3.335 local terms energy: -411.494299 where: bonds (distance) C4'-P energy: -78.130 bonds (distance) P-C4' energy: -95.400 flat angles C4'-P-C4' energy: -86.995 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -104.485 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1197.194416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.194416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.415984 (E_RNA) where: Base-Base interactions energy: -850.850 where: short stacking energy: -322.135 Base-Backbone interact. energy: 6.375 local terms energy: -354.941002 where: bonds (distance) C4'-P energy: -82.764 bonds (distance) P-C4' energy: -72.409 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -67.404 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1862.615671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.615671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.685568 (E_RNA) where: Base-Base interactions energy: -1290.053 where: short stacking energy: -536.299 Base-Backbone interact. energy: -3.285 local terms energy: -570.347839 where: bonds (distance) C4'-P energy: -105.590 bonds (distance) P-C4' energy: -114.596 flat angles C4'-P-C4' energy: -118.823 flat angles P-C4'-P energy: -76.634 tors. eta vs tors. theta energy: -154.705 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1770.528091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.528091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.552139 (E_RNA) where: Base-Base interactions energy: -1234.550 where: short stacking energy: -498.442 Base-Backbone interact. energy: 3.199 local terms energy: -541.201191 where: bonds (distance) C4'-P energy: -99.409 bonds (distance) P-C4' energy: -102.225 flat angles C4'-P-C4' energy: -119.482 flat angles P-C4'-P energy: -79.871 tors. eta vs tors. theta energy: -140.215 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1740.985929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.985929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.216673 (E_RNA) where: Base-Base interactions energy: -1205.226 where: short stacking energy: -506.041 Base-Backbone interact. energy: -2.462 local terms energy: -539.529280 where: bonds (distance) C4'-P energy: -99.692 bonds (distance) P-C4' energy: -93.570 flat angles C4'-P-C4' energy: -112.503 flat angles P-C4'-P energy: -79.136 tors. eta vs tors. theta energy: -154.628 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1604.835992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.835992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.821918 (E_RNA) where: Base-Base interactions energy: -1120.066 where: short stacking energy: -454.517 Base-Backbone interact. energy: -0.330 local terms energy: -491.426294 where: bonds (distance) C4'-P energy: -85.373 bonds (distance) P-C4' energy: -101.023 flat angles C4'-P-C4' energy: -99.841 flat angles P-C4'-P energy: -68.368 tors. eta vs tors. theta energy: -136.821 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1620.979970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.979970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.133030 (E_RNA) where: Base-Base interactions energy: -1125.130 where: short stacking energy: -473.647 Base-Backbone interact. energy: -4.042 local terms energy: -492.961513 where: bonds (distance) C4'-P energy: -70.798 bonds (distance) P-C4' energy: -90.280 flat angles C4'-P-C4' energy: -113.481 flat angles P-C4'-P energy: -69.464 tors. eta vs tors. theta energy: -148.940 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1513.709629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.709629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.627783 (E_RNA) where: Base-Base interactions energy: -1030.615 where: short stacking energy: -435.935 Base-Backbone interact. energy: -1.076 local terms energy: -485.937258 where: bonds (distance) C4'-P energy: -83.977 bonds (distance) P-C4' energy: -100.545 flat angles C4'-P-C4' energy: -113.543 flat angles P-C4'-P energy: -63.293 tors. eta vs tors. theta energy: -124.580 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1443.628349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.628349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.063103 (E_RNA) where: Base-Base interactions energy: -1001.557 where: short stacking energy: -426.151 Base-Backbone interact. energy: 3.473 local terms energy: -447.979395 where: bonds (distance) C4'-P energy: -77.578 bonds (distance) P-C4' energy: -105.657 flat angles C4'-P-C4' energy: -102.310 flat angles P-C4'-P energy: -52.749 tors. eta vs tors. theta energy: -109.686 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1334.672282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.672282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.208276 (E_RNA) where: Base-Base interactions energy: -924.427 where: short stacking energy: -352.192 Base-Backbone interact. energy: -3.122 local terms energy: -416.658685 where: bonds (distance) C4'-P energy: -82.107 bonds (distance) P-C4' energy: -97.437 flat angles C4'-P-C4' energy: -93.406 flat angles P-C4'-P energy: -53.337 tors. eta vs tors. theta energy: -90.372 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1340.681887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.681887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.857890 (E_RNA) where: Base-Base interactions energy: -933.277 where: short stacking energy: -367.432 Base-Backbone interact. energy: -0.446 local terms energy: -411.135737 where: bonds (distance) C4'-P energy: -76.492 bonds (distance) P-C4' energy: -94.400 flat angles C4'-P-C4' energy: -92.420 flat angles P-C4'-P energy: -58.024 tors. eta vs tors. theta energy: -89.801 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1164.915838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.915838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.135128 (E_RNA) where: Base-Base interactions energy: -810.231 where: short stacking energy: -324.973 Base-Backbone interact. energy: -0.239 local terms energy: -364.665192 where: bonds (distance) C4'-P energy: -88.991 bonds (distance) P-C4' energy: -80.522 flat angles C4'-P-C4' energy: -75.247 flat angles P-C4'-P energy: -48.349 tors. eta vs tors. theta energy: -71.556 Dist. restrs. and SS energy: 10.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1854.696472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.696472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.946325 (E_RNA) where: Base-Base interactions energy: -1307.399 where: short stacking energy: -560.475 Base-Backbone interact. energy: 4.184 local terms energy: -552.731665 where: bonds (distance) C4'-P energy: -100.800 bonds (distance) P-C4' energy: -95.363 flat angles C4'-P-C4' energy: -120.388 flat angles P-C4'-P energy: -83.011 tors. eta vs tors. theta energy: -153.169 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1777.319943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.319943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.178395 (E_RNA) where: Base-Base interactions energy: -1208.821 where: short stacking energy: -475.799 Base-Backbone interact. energy: -1.833 local terms energy: -569.524042 where: bonds (distance) C4'-P energy: -109.070 bonds (distance) P-C4' energy: -113.125 flat angles C4'-P-C4' energy: -124.223 flat angles P-C4'-P energy: -82.250 tors. eta vs tors. theta energy: -140.856 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1724.087406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.087406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.897726 (E_RNA) where: Base-Base interactions energy: -1197.299 where: short stacking energy: -486.437 Base-Backbone interact. energy: -1.333 local terms energy: -533.265424 where: bonds (distance) C4'-P energy: -98.136 bonds (distance) P-C4' energy: -103.931 flat angles C4'-P-C4' energy: -113.603 flat angles P-C4'-P energy: -76.849 tors. eta vs tors. theta energy: -140.746 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1655.082443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.082443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.015165 (E_RNA) where: Base-Base interactions energy: -1144.867 where: short stacking energy: -482.920 Base-Backbone interact. energy: 1.336 local terms energy: -512.484459 where: bonds (distance) C4'-P energy: -93.083 bonds (distance) P-C4' energy: -95.601 flat angles C4'-P-C4' energy: -112.046 flat angles P-C4'-P energy: -65.447 tors. eta vs tors. theta energy: -146.308 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1604.942751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.942751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.307527 (E_RNA) where: Base-Base interactions energy: -1121.730 where: short stacking energy: -470.720 Base-Backbone interact. energy: -1.096 local terms energy: -489.480573 where: bonds (distance) C4'-P energy: -81.927 bonds (distance) P-C4' energy: -94.317 flat angles C4'-P-C4' energy: -113.467 flat angles P-C4'-P energy: -71.000 tors. eta vs tors. theta energy: -128.770 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1495.973281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.973281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.792773 (E_RNA) where: Base-Base interactions energy: -1028.409 where: short stacking energy: -430.169 Base-Backbone interact. energy: -3.883 local terms energy: -466.500945 where: bonds (distance) C4'-P energy: -87.744 bonds (distance) P-C4' energy: -104.776 flat angles C4'-P-C4' energy: -99.417 flat angles P-C4'-P energy: -53.300 tors. eta vs tors. theta energy: -121.264 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1411.390911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.390911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.603855 (E_RNA) where: Base-Base interactions energy: -965.898 where: short stacking energy: -407.174 Base-Backbone interact. energy: 1.363 local terms energy: -450.068585 where: bonds (distance) C4'-P energy: -89.393 bonds (distance) P-C4' energy: -93.585 flat angles C4'-P-C4' energy: -101.061 flat angles P-C4'-P energy: -55.496 tors. eta vs tors. theta energy: -110.534 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1418.557160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.557160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.811311 (E_RNA) where: Base-Base interactions energy: -971.767 where: short stacking energy: -403.803 Base-Backbone interact. energy: -0.089 local terms energy: -450.954816 where: bonds (distance) C4'-P energy: -92.375 bonds (distance) P-C4' energy: -87.194 flat angles C4'-P-C4' energy: -101.112 flat angles P-C4'-P energy: -62.648 tors. eta vs tors. theta energy: -107.625 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1336.118759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.118759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.927912 (E_RNA) where: Base-Base interactions energy: -938.253 where: short stacking energy: -372.899 Base-Backbone interact. energy: -1.960 local terms energy: -400.714948 where: bonds (distance) C4'-P energy: -69.184 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -85.492 flat angles P-C4'-P energy: -66.535 tors. eta vs tors. theta energy: -98.091 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1170.516046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.516046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.733851 (E_RNA) where: Base-Base interactions energy: -827.160 where: short stacking energy: -315.398 Base-Backbone interact. energy: 4.628 local terms energy: -355.201935 where: bonds (distance) C4'-P energy: -73.047 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -83.239 flat angles P-C4'-P energy: -63.177 tors. eta vs tors. theta energy: -80.574 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1827.493001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.493001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.743780 (E_RNA) where: Base-Base interactions energy: -1272.847 where: short stacking energy: -537.980 Base-Backbone interact. energy: -1.178 local terms energy: -554.718328 where: bonds (distance) C4'-P energy: -109.141 bonds (distance) P-C4' energy: -86.519 flat angles C4'-P-C4' energy: -123.821 flat angles P-C4'-P energy: -79.354 tors. eta vs tors. theta energy: -155.883 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1779.361636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.361636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.061930 (E_RNA) where: Base-Base interactions energy: -1235.579 where: short stacking energy: -477.936 Base-Backbone interact. energy: 1.034 local terms energy: -547.516924 where: bonds (distance) C4'-P energy: -110.013 bonds (distance) P-C4' energy: -114.034 flat angles C4'-P-C4' energy: -119.466 flat angles P-C4'-P energy: -61.118 tors. eta vs tors. theta energy: -142.887 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1743.465336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.465336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.883571 (E_RNA) where: Base-Base interactions energy: -1194.141 where: short stacking energy: -522.298 Base-Backbone interact. energy: -1.626 local terms energy: -549.116732 where: bonds (distance) C4'-P energy: -111.351 bonds (distance) P-C4' energy: -87.943 flat angles C4'-P-C4' energy: -113.741 flat angles P-C4'-P energy: -78.647 tors. eta vs tors. theta energy: -157.435 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1716.398977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.398977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.698226 (E_RNA) where: Base-Base interactions energy: -1200.684 where: short stacking energy: -495.858 Base-Backbone interact. energy: -2.239 local terms energy: -521.775401 where: bonds (distance) C4'-P energy: -97.524 bonds (distance) P-C4' energy: -98.074 flat angles C4'-P-C4' energy: -108.866 flat angles P-C4'-P energy: -71.893 tors. eta vs tors. theta energy: -145.418 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1571.757047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.757047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.911952 (E_RNA) where: Base-Base interactions energy: -1080.369 where: short stacking energy: -451.976 Base-Backbone interact. energy: -1.253 local terms energy: -496.290870 where: bonds (distance) C4'-P energy: -95.362 bonds (distance) P-C4' energy: -109.834 flat angles C4'-P-C4' energy: -98.112 flat angles P-C4'-P energy: -72.562 tors. eta vs tors. theta energy: -120.421 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1482.941378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.941378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.088778 (E_RNA) where: Base-Base interactions energy: -1028.961 where: short stacking energy: -436.613 Base-Backbone interact. energy: 1.113 local terms energy: -463.241368 where: bonds (distance) C4'-P energy: -86.394 bonds (distance) P-C4' energy: -91.164 flat angles C4'-P-C4' energy: -96.827 flat angles P-C4'-P energy: -64.491 tors. eta vs tors. theta energy: -124.366 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1395.106702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.106702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.229755 (E_RNA) where: Base-Base interactions energy: -975.066 where: short stacking energy: -392.881 Base-Backbone interact. energy: -3.488 local terms energy: -420.676171 where: bonds (distance) C4'-P energy: -83.222 bonds (distance) P-C4' energy: -98.004 flat angles C4'-P-C4' energy: -90.269 flat angles P-C4'-P energy: -58.498 tors. eta vs tors. theta energy: -90.683 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1407.407951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.407951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.043045 (E_RNA) where: Base-Base interactions energy: -965.420 where: short stacking energy: -384.894 Base-Backbone interact. energy: -2.755 local terms energy: -444.867852 where: bonds (distance) C4'-P energy: -79.386 bonds (distance) P-C4' energy: -96.829 flat angles C4'-P-C4' energy: -100.514 flat angles P-C4'-P energy: -64.783 tors. eta vs tors. theta energy: -103.356 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1327.808305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.808305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.622164 (E_RNA) where: Base-Base interactions energy: -932.794 where: short stacking energy: -380.519 Base-Backbone interact. energy: -2.873 local terms energy: -394.954771 where: bonds (distance) C4'-P energy: -81.565 bonds (distance) P-C4' energy: -84.043 flat angles C4'-P-C4' energy: -80.823 flat angles P-C4'-P energy: -56.690 tors. eta vs tors. theta energy: -91.834 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1199.090325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.090325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.876527 (E_RNA) where: Base-Base interactions energy: -828.952 where: short stacking energy: -319.013 Base-Backbone interact. energy: -0.835 local terms energy: -374.089300 where: bonds (distance) C4'-P energy: -86.476 bonds (distance) P-C4' energy: -81.494 flat angles C4'-P-C4' energy: -92.476 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -70.375 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1827.671014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.671014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.328010 (E_RNA) where: Base-Base interactions energy: -1274.410 where: short stacking energy: -516.564 Base-Backbone interact. energy: -1.560 local terms energy: -555.358470 where: bonds (distance) C4'-P energy: -98.615 bonds (distance) P-C4' energy: -100.981 flat angles C4'-P-C4' energy: -120.706 flat angles P-C4'-P energy: -85.021 tors. eta vs tors. theta energy: -150.036 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1760.371443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.371443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.593352 (E_RNA) where: Base-Base interactions energy: -1234.073 where: short stacking energy: -465.632 Base-Backbone interact. energy: -0.925 local terms energy: -526.595342 where: bonds (distance) C4'-P energy: -92.714 bonds (distance) P-C4' energy: -111.943 flat angles C4'-P-C4' energy: -111.224 flat angles P-C4'-P energy: -73.494 tors. eta vs tors. theta energy: -137.220 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1727.315887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.315887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.326313 (E_RNA) where: Base-Base interactions energy: -1187.683 where: short stacking energy: -490.897 Base-Backbone interact. energy: -3.723 local terms energy: -536.920195 where: bonds (distance) C4'-P energy: -109.061 bonds (distance) P-C4' energy: -90.652 flat angles C4'-P-C4' energy: -104.691 flat angles P-C4'-P energy: -84.859 tors. eta vs tors. theta energy: -147.656 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1680.962009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.962009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.146519 (E_RNA) where: Base-Base interactions energy: -1158.188 where: short stacking energy: -476.640 Base-Backbone interact. energy: -0.798 local terms energy: -530.160527 where: bonds (distance) C4'-P energy: -102.727 bonds (distance) P-C4' energy: -98.663 flat angles C4'-P-C4' energy: -100.060 flat angles P-C4'-P energy: -80.879 tors. eta vs tors. theta energy: -147.830 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1561.169757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.169757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.737932 (E_RNA) where: Base-Base interactions energy: -1087.960 where: short stacking energy: -446.832 Base-Backbone interact. energy: 0.723 local terms energy: -482.501085 where: bonds (distance) C4'-P energy: -84.047 bonds (distance) P-C4' energy: -91.896 flat angles C4'-P-C4' energy: -102.262 flat angles P-C4'-P energy: -75.019 tors. eta vs tors. theta energy: -129.278 Dist. restrs. and SS energy: 8.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1477.169705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.169705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.350761 (E_RNA) where: Base-Base interactions energy: -1017.666 where: short stacking energy: -427.130 Base-Backbone interact. energy: -0.948 local terms energy: -466.737555 where: bonds (distance) C4'-P energy: -88.804 bonds (distance) P-C4' energy: -88.941 flat angles C4'-P-C4' energy: -113.050 flat angles P-C4'-P energy: -63.531 tors. eta vs tors. theta energy: -112.411 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1448.273017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.273017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.729131 (E_RNA) where: Base-Base interactions energy: -1014.990 where: short stacking energy: -414.113 Base-Backbone interact. energy: 1.028 local terms energy: -444.767062 where: bonds (distance) C4'-P energy: -83.959 bonds (distance) P-C4' energy: -89.773 flat angles C4'-P-C4' energy: -103.477 flat angles P-C4'-P energy: -59.633 tors. eta vs tors. theta energy: -107.925 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1448.502374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.502374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.405786 (E_RNA) where: Base-Base interactions energy: -1014.403 where: short stacking energy: -401.154 Base-Backbone interact. energy: 0.459 local terms energy: -437.461684 where: bonds (distance) C4'-P energy: -74.628 bonds (distance) P-C4' energy: -82.673 flat angles C4'-P-C4' energy: -106.603 flat angles P-C4'-P energy: -65.005 tors. eta vs tors. theta energy: -108.552 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1329.424776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.424776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.113005 (E_RNA) where: Base-Base interactions energy: -931.300 where: short stacking energy: -372.170 Base-Backbone interact. energy: -3.809 local terms energy: -402.004283 where: bonds (distance) C4'-P energy: -78.760 bonds (distance) P-C4' energy: -80.027 flat angles C4'-P-C4' energy: -95.041 flat angles P-C4'-P energy: -54.335 tors. eta vs tors. theta energy: -93.841 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1167.475190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.475190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.576449 (E_RNA) where: Base-Base interactions energy: -812.304 where: short stacking energy: -296.693 Base-Backbone interact. energy: 5.625 local terms energy: -370.898363 where: bonds (distance) C4'-P energy: -86.082 bonds (distance) P-C4' energy: -90.488 flat angles C4'-P-C4' energy: -92.598 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -62.613 Dist. restrs. and SS energy: 10.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1849.923118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.923118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.127575 (E_RNA) where: Base-Base interactions energy: -1278.549 where: short stacking energy: -542.156 Base-Backbone interact. energy: -0.935 local terms energy: -574.643924 where: bonds (distance) C4'-P energy: -111.362 bonds (distance) P-C4' energy: -106.490 flat angles C4'-P-C4' energy: -124.567 flat angles P-C4'-P energy: -75.188 tors. eta vs tors. theta energy: -157.037 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1743.484465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.484465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.431558 (E_RNA) where: Base-Base interactions energy: -1205.140 where: short stacking energy: -463.220 Base-Backbone interact. energy: -1.851 local terms energy: -538.440534 where: bonds (distance) C4'-P energy: -98.195 bonds (distance) P-C4' energy: -112.390 flat angles C4'-P-C4' energy: -113.500 flat angles P-C4'-P energy: -76.824 tors. eta vs tors. theta energy: -137.531 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1719.045535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.045535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.272473 (E_RNA) where: Base-Base interactions energy: -1199.403 where: short stacking energy: -512.789 Base-Backbone interact. energy: 3.801 local terms energy: -524.670508 where: bonds (distance) C4'-P energy: -86.058 bonds (distance) P-C4' energy: -91.046 flat angles C4'-P-C4' energy: -115.330 flat angles P-C4'-P energy: -82.922 tors. eta vs tors. theta energy: -149.314 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1667.483731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.483731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.340665 (E_RNA) where: Base-Base interactions energy: -1186.768 where: short stacking energy: -479.291 Base-Backbone interact. energy: -4.639 local terms energy: -482.933646 where: bonds (distance) C4'-P energy: -85.643 bonds (distance) P-C4' energy: -92.490 flat angles C4'-P-C4' energy: -106.188 flat angles P-C4'-P energy: -63.258 tors. eta vs tors. theta energy: -135.354 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1608.015725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.015725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.201950 (E_RNA) where: Base-Base interactions energy: -1118.804 where: short stacking energy: -438.314 Base-Backbone interact. energy: 3.729 local terms energy: -500.127442 where: bonds (distance) C4'-P energy: -96.828 bonds (distance) P-C4' energy: -95.286 flat angles C4'-P-C4' energy: -109.971 flat angles P-C4'-P energy: -73.352 tors. eta vs tors. theta energy: -124.690 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1482.052499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.052499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.813054 (E_RNA) where: Base-Base interactions energy: -1011.803 where: short stacking energy: -415.656 Base-Backbone interact. energy: -1.116 local terms energy: -474.894092 where: bonds (distance) C4'-P energy: -90.104 bonds (distance) P-C4' energy: -98.344 flat angles C4'-P-C4' energy: -101.302 flat angles P-C4'-P energy: -66.036 tors. eta vs tors. theta energy: -119.109 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1499.961886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.961886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.749967 (E_RNA) where: Base-Base interactions energy: -1035.725 where: short stacking energy: -384.636 Base-Backbone interact. energy: -3.483 local terms energy: -467.542164 where: bonds (distance) C4'-P energy: -97.230 bonds (distance) P-C4' energy: -104.287 flat angles C4'-P-C4' energy: -101.627 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -120.417 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1410.817963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.817963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.027396 (E_RNA) where: Base-Base interactions energy: -978.802 where: short stacking energy: -390.552 Base-Backbone interact. energy: 0.068 local terms energy: -435.293500 where: bonds (distance) C4'-P energy: -71.512 bonds (distance) P-C4' energy: -85.278 flat angles C4'-P-C4' energy: -98.481 flat angles P-C4'-P energy: -74.406 tors. eta vs tors. theta energy: -105.616 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1301.055961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.055961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.822645 (E_RNA) where: Base-Base interactions energy: -907.425 where: short stacking energy: -355.420 Base-Backbone interact. energy: -1.189 local terms energy: -401.207987 where: bonds (distance) C4'-P energy: -83.813 bonds (distance) P-C4' energy: -90.135 flat angles C4'-P-C4' energy: -89.900 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -88.004 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1194.271986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.271986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.805194 (E_RNA) where: Base-Base interactions energy: -818.803 where: short stacking energy: -332.961 Base-Backbone interact. energy: 0.259 local terms energy: -383.260619 where: bonds (distance) C4'-P energy: -66.916 bonds (distance) P-C4' energy: -94.433 flat angles C4'-P-C4' energy: -96.511 flat angles P-C4'-P energy: -55.022 tors. eta vs tors. theta energy: -70.379 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1862.576904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.576904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.624599 (E_RNA) where: Base-Base interactions energy: -1303.288 where: short stacking energy: -548.425 Base-Backbone interact. energy: -1.541 local terms energy: -558.794886 where: bonds (distance) C4'-P energy: -102.742 bonds (distance) P-C4' energy: -93.354 flat angles C4'-P-C4' energy: -128.324 flat angles P-C4'-P energy: -78.666 tors. eta vs tors. theta energy: -155.709 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1750.135611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.135611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.582214 (E_RNA) where: Base-Base interactions energy: -1206.093 where: short stacking energy: -508.934 Base-Backbone interact. energy: -0.882 local terms energy: -544.607318 where: bonds (distance) C4'-P energy: -108.999 bonds (distance) P-C4' energy: -95.698 flat angles C4'-P-C4' energy: -99.804 flat angles P-C4'-P energy: -85.699 tors. eta vs tors. theta energy: -154.407 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1722.380415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.380415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.554210 (E_RNA) where: Base-Base interactions energy: -1217.907 where: short stacking energy: -490.632 Base-Backbone interact. energy: -2.523 local terms energy: -504.124302 where: bonds (distance) C4'-P energy: -91.158 bonds (distance) P-C4' energy: -100.570 flat angles C4'-P-C4' energy: -109.789 flat angles P-C4'-P energy: -71.785 tors. eta vs tors. theta energy: -130.823 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1654.379575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.379575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.526454 (E_RNA) where: Base-Base interactions energy: -1168.403 where: short stacking energy: -499.905 Base-Backbone interact. energy: -3.853 local terms energy: -489.270339 where: bonds (distance) C4'-P energy: -87.516 bonds (distance) P-C4' energy: -92.879 flat angles C4'-P-C4' energy: -107.315 flat angles P-C4'-P energy: -71.770 tors. eta vs tors. theta energy: -129.790 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1638.300028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.300028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.679173 (E_RNA) where: Base-Base interactions energy: -1141.006 where: short stacking energy: -478.990 Base-Backbone interact. energy: -3.071 local terms energy: -503.601386 where: bonds (distance) C4'-P energy: -84.220 bonds (distance) P-C4' energy: -92.958 flat angles C4'-P-C4' energy: -108.728 flat angles P-C4'-P energy: -81.301 tors. eta vs tors. theta energy: -136.395 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1497.539710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.539710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.079568 (E_RNA) where: Base-Base interactions energy: -1046.394 where: short stacking energy: -407.439 Base-Backbone interact. energy: 1.855 local terms energy: -457.541126 where: bonds (distance) C4'-P energy: -68.354 bonds (distance) P-C4' energy: -92.809 flat angles C4'-P-C4' energy: -105.855 flat angles P-C4'-P energy: -72.924 tors. eta vs tors. theta energy: -117.599 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1402.884576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.884576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.190269 (E_RNA) where: Base-Base interactions energy: -984.129 where: short stacking energy: -404.946 Base-Backbone interact. energy: 1.605 local terms energy: -431.666069 where: bonds (distance) C4'-P energy: -89.443 bonds (distance) P-C4' energy: -91.004 flat angles C4'-P-C4' energy: -86.804 flat angles P-C4'-P energy: -61.069 tors. eta vs tors. theta energy: -103.346 Dist. restrs. and SS energy: 11.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1367.446622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.446622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.805975 (E_RNA) where: Base-Base interactions energy: -935.628 where: short stacking energy: -379.391 Base-Backbone interact. energy: -0.962 local terms energy: -434.216030 where: bonds (distance) C4'-P energy: -87.254 bonds (distance) P-C4' energy: -83.664 flat angles C4'-P-C4' energy: -92.677 flat angles P-C4'-P energy: -72.874 tors. eta vs tors. theta energy: -97.747 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1381.366357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.366357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.143004 (E_RNA) where: Base-Base interactions energy: -969.695 where: short stacking energy: -374.275 Base-Backbone interact. energy: -1.097 local terms energy: -414.351009 where: bonds (distance) C4'-P energy: -77.577 bonds (distance) P-C4' energy: -84.444 flat angles C4'-P-C4' energy: -87.149 flat angles P-C4'-P energy: -62.265 tors. eta vs tors. theta energy: -102.916 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1165.297477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.297477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.849053 (E_RNA) where: Base-Base interactions energy: -815.719 where: short stacking energy: -310.080 Base-Backbone interact. energy: 8.297 local terms energy: -361.427124 where: bonds (distance) C4'-P energy: -69.171 bonds (distance) P-C4' energy: -83.245 flat angles C4'-P-C4' energy: -81.810 flat angles P-C4'-P energy: -62.875 tors. eta vs tors. theta energy: -64.326 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1835.630760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.630760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.535068 (E_RNA) where: Base-Base interactions energy: -1269.551 where: short stacking energy: -537.567 Base-Backbone interact. energy: -0.566 local terms energy: -567.417943 where: bonds (distance) C4'-P energy: -107.720 bonds (distance) P-C4' energy: -106.871 flat angles C4'-P-C4' energy: -120.471 flat angles P-C4'-P energy: -83.407 tors. eta vs tors. theta energy: -148.949 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1782.588085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.588085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.841740 (E_RNA) where: Base-Base interactions energy: -1232.403 where: short stacking energy: -520.877 Base-Backbone interact. energy: -3.164 local terms energy: -548.274418 where: bonds (distance) C4'-P energy: -106.945 bonds (distance) P-C4' energy: -93.682 flat angles C4'-P-C4' energy: -119.464 flat angles P-C4'-P energy: -65.646 tors. eta vs tors. theta energy: -162.537 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1705.682641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.682641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.478539 (E_RNA) where: Base-Base interactions energy: -1207.635 where: short stacking energy: -482.853 Base-Backbone interact. energy: -3.440 local terms energy: -498.404378 where: bonds (distance) C4'-P energy: -88.256 bonds (distance) P-C4' energy: -97.843 flat angles C4'-P-C4' energy: -114.460 flat angles P-C4'-P energy: -67.884 tors. eta vs tors. theta energy: -129.961 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1672.065062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.065062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.519362 (E_RNA) where: Base-Base interactions energy: -1189.270 where: short stacking energy: -486.717 Base-Backbone interact. energy: -0.897 local terms energy: -489.352613 where: bonds (distance) C4'-P energy: -93.430 bonds (distance) P-C4' energy: -82.457 flat angles C4'-P-C4' energy: -113.147 flat angles P-C4'-P energy: -59.090 tors. eta vs tors. theta energy: -141.228 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1627.441470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.441470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.448873 (E_RNA) where: Base-Base interactions energy: -1141.099 where: short stacking energy: -487.561 Base-Backbone interact. energy: 0.528 local terms energy: -492.878115 where: bonds (distance) C4'-P energy: -72.923 bonds (distance) P-C4' energy: -98.111 flat angles C4'-P-C4' energy: -103.150 flat angles P-C4'-P energy: -68.309 tors. eta vs tors. theta energy: -150.385 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1480.515689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.515689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.909304 (E_RNA) where: Base-Base interactions energy: -1013.084 where: short stacking energy: -405.157 Base-Backbone interact. energy: -3.057 local terms energy: -467.768289 where: bonds (distance) C4'-P energy: -93.887 bonds (distance) P-C4' energy: -105.007 flat angles C4'-P-C4' energy: -91.958 flat angles P-C4'-P energy: -62.810 tors. eta vs tors. theta energy: -114.107 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1448.616892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.616892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.799127 (E_RNA) where: Base-Base interactions energy: -1029.316 where: short stacking energy: -410.873 Base-Backbone interact. energy: -0.382 local terms energy: -424.101245 where: bonds (distance) C4'-P energy: -85.610 bonds (distance) P-C4' energy: -84.315 flat angles C4'-P-C4' energy: -97.981 flat angles P-C4'-P energy: -55.311 tors. eta vs tors. theta energy: -100.884 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1410.519997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.519997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.744358 (E_RNA) where: Base-Base interactions energy: -961.075 where: short stacking energy: -377.463 Base-Backbone interact. energy: 0.530 local terms energy: -453.199474 where: bonds (distance) C4'-P energy: -91.248 bonds (distance) P-C4' energy: -94.123 flat angles C4'-P-C4' energy: -96.521 flat angles P-C4'-P energy: -70.252 tors. eta vs tors. theta energy: -101.055 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1381.246660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.246660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.344963 (E_RNA) where: Base-Base interactions energy: -984.898 where: short stacking energy: -401.688 Base-Backbone interact. energy: 0.615 local terms energy: -400.062684 where: bonds (distance) C4'-P energy: -73.036 bonds (distance) P-C4' energy: -65.561 flat angles C4'-P-C4' energy: -101.948 flat angles P-C4'-P energy: -53.490 tors. eta vs tors. theta energy: -106.028 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1152.916026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.916026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.399827 (E_RNA) where: Base-Base interactions energy: -779.742 where: short stacking energy: -303.662 Base-Backbone interact. energy: -0.963 local terms energy: -381.695131 where: bonds (distance) C4'-P energy: -88.082 bonds (distance) P-C4' energy: -95.061 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -59.892 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1825.868345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.868345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.772253 (E_RNA) where: Base-Base interactions energy: -1275.806 where: short stacking energy: -555.929 Base-Backbone interact. energy: -1.466 local terms energy: -550.499668 where: bonds (distance) C4'-P energy: -96.240 bonds (distance) P-C4' energy: -103.139 flat angles C4'-P-C4' energy: -115.133 flat angles P-C4'-P energy: -83.921 tors. eta vs tors. theta energy: -152.067 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1764.629384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.629384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.454669 (E_RNA) where: Base-Base interactions energy: -1196.753 where: short stacking energy: -513.426 Base-Backbone interact. energy: -1.837 local terms energy: -566.864213 where: bonds (distance) C4'-P energy: -100.538 bonds (distance) P-C4' energy: -105.172 flat angles C4'-P-C4' energy: -119.334 flat angles P-C4'-P energy: -82.468 tors. eta vs tors. theta energy: -159.352 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1678.018899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.018899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.013055 (E_RNA) where: Base-Base interactions energy: -1170.692 where: short stacking energy: -451.472 Base-Backbone interact. energy: 2.385 local terms energy: -511.706291 where: bonds (distance) C4'-P energy: -93.499 bonds (distance) P-C4' energy: -101.257 flat angles C4'-P-C4' energy: -115.944 flat angles P-C4'-P energy: -77.190 tors. eta vs tors. theta energy: -123.816 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1695.960090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.960090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.713788 (E_RNA) where: Base-Base interactions energy: -1187.486 where: short stacking energy: -501.788 Base-Backbone interact. energy: -2.781 local terms energy: -513.447041 where: bonds (distance) C4'-P energy: -89.336 bonds (distance) P-C4' energy: -97.616 flat angles C4'-P-C4' energy: -121.868 flat angles P-C4'-P energy: -61.164 tors. eta vs tors. theta energy: -143.463 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1608.734202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.734202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.752536 (E_RNA) where: Base-Base interactions energy: -1100.741 where: short stacking energy: -463.059 Base-Backbone interact. energy: -2.199 local terms energy: -509.812890 where: bonds (distance) C4'-P energy: -87.091 bonds (distance) P-C4' energy: -104.418 flat angles C4'-P-C4' energy: -107.340 flat angles P-C4'-P energy: -74.533 tors. eta vs tors. theta energy: -136.430 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1503.417220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.417220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.531853 (E_RNA) where: Base-Base interactions energy: -1031.670 where: short stacking energy: -434.060 Base-Backbone interact. energy: -3.581 local terms energy: -469.280760 where: bonds (distance) C4'-P energy: -89.511 bonds (distance) P-C4' energy: -98.246 flat angles C4'-P-C4' energy: -89.652 flat angles P-C4'-P energy: -67.159 tors. eta vs tors. theta energy: -124.712 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1445.219361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.219361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.144641 (E_RNA) where: Base-Base interactions energy: -1016.023 where: short stacking energy: -401.622 Base-Backbone interact. energy: 1.924 local terms energy: -436.045531 where: bonds (distance) C4'-P energy: -73.921 bonds (distance) P-C4' energy: -93.179 flat angles C4'-P-C4' energy: -97.098 flat angles P-C4'-P energy: -59.490 tors. eta vs tors. theta energy: -112.358 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1431.535998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.535998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.858155 (E_RNA) where: Base-Base interactions energy: -1006.254 where: short stacking energy: -390.469 Base-Backbone interact. energy: -2.025 local terms energy: -425.579107 where: bonds (distance) C4'-P energy: -86.184 bonds (distance) P-C4' energy: -74.518 flat angles C4'-P-C4' energy: -92.071 flat angles P-C4'-P energy: -63.166 tors. eta vs tors. theta energy: -109.641 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1299.778360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.778360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.380411 (E_RNA) where: Base-Base interactions energy: -901.758 where: short stacking energy: -365.458 Base-Backbone interact. energy: 0.962 local terms energy: -404.583551 where: bonds (distance) C4'-P energy: -66.867 bonds (distance) P-C4' energy: -90.694 flat angles C4'-P-C4' energy: -94.709 flat angles P-C4'-P energy: -54.366 tors. eta vs tors. theta energy: -97.948 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1179.332570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.332570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.264367 (E_RNA) where: Base-Base interactions energy: -833.003 where: short stacking energy: -323.627 Base-Backbone interact. energy: 2.778 local terms energy: -361.038715 where: bonds (distance) C4'-P energy: -73.602 bonds (distance) P-C4' energy: -97.146 flat angles C4'-P-C4' energy: -78.058 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -70.457 Dist. restrs. and SS energy: 11.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1837.734866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.734866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.853951 (E_RNA) where: Base-Base interactions energy: -1273.388 where: short stacking energy: -546.257 Base-Backbone interact. energy: 2.514 local terms energy: -567.979493 where: bonds (distance) C4'-P energy: -103.050 bonds (distance) P-C4' energy: -117.383 flat angles C4'-P-C4' energy: -124.019 flat angles P-C4'-P energy: -71.446 tors. eta vs tors. theta energy: -152.081 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1763.724125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.724125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.881229 (E_RNA) where: Base-Base interactions energy: -1220.343 where: short stacking energy: -510.577 Base-Backbone interact. energy: 0.190 local terms energy: -545.727695 where: bonds (distance) C4'-P energy: -102.270 bonds (distance) P-C4' energy: -103.412 flat angles C4'-P-C4' energy: -113.213 flat angles P-C4'-P energy: -77.079 tors. eta vs tors. theta energy: -149.754 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1712.144005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.144005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.240740 (E_RNA) where: Base-Base interactions energy: -1213.343 where: short stacking energy: -499.813 Base-Backbone interact. energy: 0.638 local terms energy: -505.535387 where: bonds (distance) C4'-P energy: -97.449 bonds (distance) P-C4' energy: -99.912 flat angles C4'-P-C4' energy: -95.127 flat angles P-C4'-P energy: -67.399 tors. eta vs tors. theta energy: -145.649 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1693.812604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.812604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.110303 (E_RNA) where: Base-Base interactions energy: -1191.076 where: short stacking energy: -467.065 Base-Backbone interact. energy: 1.122 local terms energy: -507.156948 where: bonds (distance) C4'-P energy: -89.607 bonds (distance) P-C4' energy: -100.382 flat angles C4'-P-C4' energy: -120.413 flat angles P-C4'-P energy: -70.402 tors. eta vs tors. theta energy: -126.353 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1600.253724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.253724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.678867 (E_RNA) where: Base-Base interactions energy: -1093.226 where: short stacking energy: -460.812 Base-Backbone interact. energy: -2.518 local terms energy: -509.934652 where: bonds (distance) C4'-P energy: -78.150 bonds (distance) P-C4' energy: -103.546 flat angles C4'-P-C4' energy: -106.822 flat angles P-C4'-P energy: -73.956 tors. eta vs tors. theta energy: -147.462 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1496.329639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.329639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.478207 (E_RNA) where: Base-Base interactions energy: -1041.028 where: short stacking energy: -419.433 Base-Backbone interact. energy: 0.364 local terms energy: -458.815012 where: bonds (distance) C4'-P energy: -76.361 bonds (distance) P-C4' energy: -85.677 flat angles C4'-P-C4' energy: -103.004 flat angles P-C4'-P energy: -70.724 tors. eta vs tors. theta energy: -123.049 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1429.319403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.319403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.609051 (E_RNA) where: Base-Base interactions energy: -986.249 where: short stacking energy: -407.794 Base-Backbone interact. energy: 0.386 local terms energy: -450.746943 where: bonds (distance) C4'-P energy: -88.741 bonds (distance) P-C4' energy: -96.048 flat angles C4'-P-C4' energy: -90.438 flat angles P-C4'-P energy: -65.191 tors. eta vs tors. theta energy: -110.329 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1401.004855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.004855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.478121 (E_RNA) where: Base-Base interactions energy: -1009.117 where: short stacking energy: -381.162 Base-Backbone interact. energy: -2.151 local terms energy: -392.210055 where: bonds (distance) C4'-P energy: -78.522 bonds (distance) P-C4' energy: -89.819 flat angles C4'-P-C4' energy: -77.090 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -109.601 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1321.926253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.926253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.698554 (E_RNA) where: Base-Base interactions energy: -921.993 where: short stacking energy: -347.854 Base-Backbone interact. energy: -1.707 local terms energy: -400.999223 where: bonds (distance) C4'-P energy: -63.395 bonds (distance) P-C4' energy: -88.875 flat angles C4'-P-C4' energy: -107.997 flat angles P-C4'-P energy: -56.886 tors. eta vs tors. theta energy: -83.847 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1185.642201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.642201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.183564 (E_RNA) where: Base-Base interactions energy: -835.925 where: short stacking energy: -341.878 Base-Backbone interact. energy: 3.229 local terms energy: -360.487415 where: bonds (distance) C4'-P energy: -77.263 bonds (distance) P-C4' energy: -83.779 flat angles C4'-P-C4' energy: -78.411 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -68.895 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1856.758495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.758495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.529861 (E_RNA) where: Base-Base interactions energy: -1311.279 where: short stacking energy: -546.557 Base-Backbone interact. energy: -1.140 local terms energy: -545.110593 where: bonds (distance) C4'-P energy: -92.776 bonds (distance) P-C4' energy: -107.788 flat angles C4'-P-C4' energy: -116.322 flat angles P-C4'-P energy: -78.897 tors. eta vs tors. theta energy: -149.327 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1735.081299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.081299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.650131 (E_RNA) where: Base-Base interactions energy: -1184.259 where: short stacking energy: -511.306 Base-Backbone interact. energy: -2.402 local terms energy: -555.989314 where: bonds (distance) C4'-P energy: -105.379 bonds (distance) P-C4' energy: -105.014 flat angles C4'-P-C4' energy: -117.209 flat angles P-C4'-P energy: -87.732 tors. eta vs tors. theta energy: -140.655 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1782.488130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.488130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.716848 (E_RNA) where: Base-Base interactions energy: -1252.728 where: short stacking energy: -546.509 Base-Backbone interact. energy: -0.023 local terms energy: -531.966118 where: bonds (distance) C4'-P energy: -94.007 bonds (distance) P-C4' energy: -90.836 flat angles C4'-P-C4' energy: -110.042 flat angles P-C4'-P energy: -82.220 tors. eta vs tors. theta energy: -154.862 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1674.007440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.007440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.273870 (E_RNA) where: Base-Base interactions energy: -1172.200 where: short stacking energy: -453.904 Base-Backbone interact. energy: -1.646 local terms energy: -501.427673 where: bonds (distance) C4'-P energy: -87.628 bonds (distance) P-C4' energy: -97.977 flat angles C4'-P-C4' energy: -111.753 flat angles P-C4'-P energy: -75.895 tors. eta vs tors. theta energy: -128.175 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1588.880406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.880406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.959037 (E_RNA) where: Base-Base interactions energy: -1087.192 where: short stacking energy: -449.114 Base-Backbone interact. energy: -0.765 local terms energy: -507.001351 where: bonds (distance) C4'-P energy: -97.839 bonds (distance) P-C4' energy: -97.441 flat angles C4'-P-C4' energy: -117.111 flat angles P-C4'-P energy: -57.841 tors. eta vs tors. theta energy: -136.770 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1480.233843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.233843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.034714 (E_RNA) where: Base-Base interactions energy: -1030.583 where: short stacking energy: -394.260 Base-Backbone interact. energy: 2.071 local terms energy: -456.523437 where: bonds (distance) C4'-P energy: -93.829 bonds (distance) P-C4' energy: -92.989 flat angles C4'-P-C4' energy: -101.788 flat angles P-C4'-P energy: -61.759 tors. eta vs tors. theta energy: -106.159 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1514.193641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.193641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.825088 (E_RNA) where: Base-Base interactions energy: -1075.357 where: short stacking energy: -421.435 Base-Backbone interact. energy: -2.536 local terms energy: -436.932330 where: bonds (distance) C4'-P energy: -97.547 bonds (distance) P-C4' energy: -67.660 flat angles C4'-P-C4' energy: -97.988 flat angles P-C4'-P energy: -61.424 tors. eta vs tors. theta energy: -112.313 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1408.817317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.817317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.495066 (E_RNA) where: Base-Base interactions energy: -979.709 where: short stacking energy: -380.832 Base-Backbone interact. energy: -2.174 local terms energy: -430.611888 where: bonds (distance) C4'-P energy: -95.433 bonds (distance) P-C4' energy: -81.519 flat angles C4'-P-C4' energy: -92.690 flat angles P-C4'-P energy: -50.947 tors. eta vs tors. theta energy: -110.022 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1297.485397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.485397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.643319 (E_RNA) where: Base-Base interactions energy: -900.391 where: short stacking energy: -365.601 Base-Backbone interact. energy: -1.229 local terms energy: -407.023654 where: bonds (distance) C4'-P energy: -86.095 bonds (distance) P-C4' energy: -78.595 flat angles C4'-P-C4' energy: -80.365 flat angles P-C4'-P energy: -63.321 tors. eta vs tors. theta energy: -98.648 Dist. restrs. and SS energy: 11.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1217.005507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.005507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.255777 (E_RNA) where: Base-Base interactions energy: -852.959 where: short stacking energy: -321.591 Base-Backbone interact. energy: 1.775 local terms energy: -368.071338 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -87.146 flat angles C4'-P-C4' energy: -82.641 flat angles P-C4'-P energy: -58.576 tors. eta vs tors. theta energy: -75.852 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1892.963874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.963874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.688759 (E_RNA) where: Base-Base interactions energy: -1317.825 where: short stacking energy: -560.780 Base-Backbone interact. energy: 1.168 local terms energy: -577.031971 where: bonds (distance) C4'-P energy: -94.784 bonds (distance) P-C4' energy: -111.873 flat angles C4'-P-C4' energy: -120.191 flat angles P-C4'-P energy: -85.578 tors. eta vs tors. theta energy: -164.607 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1765.709610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.709610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.222334 (E_RNA) where: Base-Base interactions energy: -1214.474 where: short stacking energy: -516.556 Base-Backbone interact. energy: -2.341 local terms energy: -550.407361 where: bonds (distance) C4'-P energy: -96.461 bonds (distance) P-C4' energy: -107.298 flat angles C4'-P-C4' energy: -124.185 flat angles P-C4'-P energy: -66.555 tors. eta vs tors. theta energy: -155.908 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1737.521833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.521833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.840898 (E_RNA) where: Base-Base interactions energy: -1221.763 where: short stacking energy: -524.251 Base-Backbone interact. energy: 0.174 local terms energy: -518.252145 where: bonds (distance) C4'-P energy: -77.558 bonds (distance) P-C4' energy: -94.094 flat angles C4'-P-C4' energy: -118.292 flat angles P-C4'-P energy: -78.978 tors. eta vs tors. theta energy: -149.330 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1678.445383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.445383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.756482 (E_RNA) where: Base-Base interactions energy: -1173.731 where: short stacking energy: -470.786 Base-Backbone interact. energy: -1.389 local terms energy: -506.635624 where: bonds (distance) C4'-P energy: -107.211 bonds (distance) P-C4' energy: -85.059 flat angles C4'-P-C4' energy: -115.639 flat angles P-C4'-P energy: -65.014 tors. eta vs tors. theta energy: -133.713 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1587.414651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.414651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.233176 (E_RNA) where: Base-Base interactions energy: -1079.829 where: short stacking energy: -456.019 Base-Backbone interact. energy: -3.920 local terms energy: -511.484444 where: bonds (distance) C4'-P energy: -106.173 bonds (distance) P-C4' energy: -92.171 flat angles C4'-P-C4' energy: -108.053 flat angles P-C4'-P energy: -63.755 tors. eta vs tors. theta energy: -141.332 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1485.494211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.494211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.174699 (E_RNA) where: Base-Base interactions energy: -1030.209 where: short stacking energy: -420.826 Base-Backbone interact. energy: -2.195 local terms energy: -455.770226 where: bonds (distance) C4'-P energy: -94.578 bonds (distance) P-C4' energy: -94.559 flat angles C4'-P-C4' energy: -92.043 flat angles P-C4'-P energy: -62.583 tors. eta vs tors. theta energy: -112.007 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1476.999514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.999514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.334470 (E_RNA) where: Base-Base interactions energy: -1031.939 where: short stacking energy: -407.333 Base-Backbone interact. energy: -3.383 local terms energy: -444.012961 where: bonds (distance) C4'-P energy: -76.718 bonds (distance) P-C4' energy: -88.154 flat angles C4'-P-C4' energy: -94.443 flat angles P-C4'-P energy: -75.834 tors. eta vs tors. theta energy: -108.865 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1447.189006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.189006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.240046 (E_RNA) where: Base-Base interactions energy: -996.392 where: short stacking energy: -384.933 Base-Backbone interact. energy: -1.458 local terms energy: -450.390285 where: bonds (distance) C4'-P energy: -93.035 bonds (distance) P-C4' energy: -87.309 flat angles C4'-P-C4' energy: -90.948 flat angles P-C4'-P energy: -60.292 tors. eta vs tors. theta energy: -118.806 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1275.371964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.371964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.312212 (E_RNA) where: Base-Base interactions energy: -866.685 where: short stacking energy: -328.897 Base-Backbone interact. energy: -3.134 local terms energy: -414.492897 where: bonds (distance) C4'-P energy: -91.331 bonds (distance) P-C4' energy: -80.549 flat angles C4'-P-C4' energy: -88.406 flat angles P-C4'-P energy: -56.553 tors. eta vs tors. theta energy: -97.654 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1177.568943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.568943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.017342 (E_RNA) where: Base-Base interactions energy: -798.283 where: short stacking energy: -290.721 Base-Backbone interact. energy: 1.282 local terms energy: -387.016417 where: bonds (distance) C4'-P energy: -75.828 bonds (distance) P-C4' energy: -88.632 flat angles C4'-P-C4' energy: -95.368 flat angles P-C4'-P energy: -51.939 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1863.321400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.321400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.405920 (E_RNA) where: Base-Base interactions energy: -1297.840 where: short stacking energy: -558.728 Base-Backbone interact. energy: 1.886 local terms energy: -568.452539 where: bonds (distance) C4'-P energy: -111.125 bonds (distance) P-C4' energy: -91.928 flat angles C4'-P-C4' energy: -127.458 flat angles P-C4'-P energy: -74.065 tors. eta vs tors. theta energy: -163.876 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1752.583035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.583035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.248547 (E_RNA) where: Base-Base interactions energy: -1215.693 where: short stacking energy: -504.929 Base-Backbone interact. energy: 0.448 local terms energy: -538.003733 where: bonds (distance) C4'-P energy: -105.499 bonds (distance) P-C4' energy: -100.891 flat angles C4'-P-C4' energy: -104.348 flat angles P-C4'-P energy: -76.456 tors. eta vs tors. theta energy: -150.809 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1727.410556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.410556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.458422 (E_RNA) where: Base-Base interactions energy: -1212.620 where: short stacking energy: -510.643 Base-Backbone interact. energy: -2.153 local terms energy: -517.685393 where: bonds (distance) C4'-P energy: -102.106 bonds (distance) P-C4' energy: -83.689 flat angles C4'-P-C4' energy: -111.117 flat angles P-C4'-P energy: -69.478 tors. eta vs tors. theta energy: -151.295 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1695.817141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.817141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.731174 (E_RNA) where: Base-Base interactions energy: -1214.511 where: short stacking energy: -475.541 Base-Backbone interact. energy: -4.405 local terms energy: -479.815248 where: bonds (distance) C4'-P energy: -82.290 bonds (distance) P-C4' energy: -91.088 flat angles C4'-P-C4' energy: -112.423 flat angles P-C4'-P energy: -54.442 tors. eta vs tors. theta energy: -139.572 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1582.886535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.886535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.286183 (E_RNA) where: Base-Base interactions energy: -1087.266 where: short stacking energy: -437.857 Base-Backbone interact. energy: 2.730 local terms energy: -502.749612 where: bonds (distance) C4'-P energy: -101.120 bonds (distance) P-C4' energy: -94.638 flat angles C4'-P-C4' energy: -109.700 flat angles P-C4'-P energy: -68.766 tors. eta vs tors. theta energy: -128.526 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1456.535126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.535126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.995294 (E_RNA) where: Base-Base interactions energy: -1026.931 where: short stacking energy: -409.118 Base-Backbone interact. energy: 3.134 local terms energy: -436.197631 where: bonds (distance) C4'-P energy: -83.992 bonds (distance) P-C4' energy: -97.101 flat angles C4'-P-C4' energy: -93.124 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -110.886 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1429.493892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.493892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.170806 (E_RNA) where: Base-Base interactions energy: -965.480 where: short stacking energy: -373.928 Base-Backbone interact. energy: -2.883 local terms energy: -463.808319 where: bonds (distance) C4'-P energy: -101.699 bonds (distance) P-C4' energy: -85.844 flat angles C4'-P-C4' energy: -102.724 flat angles P-C4'-P energy: -72.847 tors. eta vs tors. theta energy: -100.694 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1443.302145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.302145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.706134 (E_RNA) where: Base-Base interactions energy: -985.891 where: short stacking energy: -399.617 Base-Backbone interact. energy: -2.121 local terms energy: -458.694428 where: bonds (distance) C4'-P energy: -86.735 bonds (distance) P-C4' energy: -94.149 flat angles C4'-P-C4' energy: -95.266 flat angles P-C4'-P energy: -69.038 tors. eta vs tors. theta energy: -113.507 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1285.505845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.505845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.197517 (E_RNA) where: Base-Base interactions energy: -889.726 where: short stacking energy: -356.013 Base-Backbone interact. energy: -1.435 local terms energy: -405.036148 where: bonds (distance) C4'-P energy: -97.643 bonds (distance) P-C4' energy: -76.769 flat angles C4'-P-C4' energy: -89.728 flat angles P-C4'-P energy: -63.305 tors. eta vs tors. theta energy: -77.591 Dist. restrs. and SS energy: 10.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1144.303363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.303363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.938257 (E_RNA) where: Base-Base interactions energy: -794.445 where: short stacking energy: -296.443 Base-Backbone interact. energy: -0.606 local terms energy: -358.887169 where: bonds (distance) C4'-P energy: -77.511 bonds (distance) P-C4' energy: -79.594 flat angles C4'-P-C4' energy: -91.371 flat angles P-C4'-P energy: -47.782 tors. eta vs tors. theta energy: -62.628 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1852.384261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.384261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.620758 (E_RNA) where: Base-Base interactions energy: -1285.533 where: short stacking energy: -551.677 Base-Backbone interact. energy: -1.515 local terms energy: -566.573150 where: bonds (distance) C4'-P energy: -94.331 bonds (distance) P-C4' energy: -113.117 flat angles C4'-P-C4' energy: -122.243 flat angles P-C4'-P energy: -80.049 tors. eta vs tors. theta energy: -156.833 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1742.409486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.409486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.204056 (E_RNA) where: Base-Base interactions energy: -1194.611 where: short stacking energy: -521.639 Base-Backbone interact. energy: -2.442 local terms energy: -547.151363 where: bonds (distance) C4'-P energy: -102.860 bonds (distance) P-C4' energy: -97.775 flat angles C4'-P-C4' energy: -115.306 flat angles P-C4'-P energy: -82.390 tors. eta vs tors. theta energy: -148.821 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1735.590573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.590573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.753796 (E_RNA) where: Base-Base interactions energy: -1209.677 where: short stacking energy: -502.778 Base-Backbone interact. energy: -1.945 local terms energy: -531.131836 where: bonds (distance) C4'-P energy: -99.111 bonds (distance) P-C4' energy: -87.581 flat angles C4'-P-C4' energy: -123.184 flat angles P-C4'-P energy: -67.630 tors. eta vs tors. theta energy: -153.627 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1679.913409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.913409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.634065 (E_RNA) where: Base-Base interactions energy: -1175.966 where: short stacking energy: -455.016 Base-Backbone interact. energy: -2.858 local terms energy: -503.809973 where: bonds (distance) C4'-P energy: -86.875 bonds (distance) P-C4' energy: -101.683 flat angles C4'-P-C4' energy: -109.113 flat angles P-C4'-P energy: -69.027 tors. eta vs tors. theta energy: -137.111 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1534.845278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.845278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.163585 (E_RNA) where: Base-Base interactions energy: -1068.136 where: short stacking energy: -435.513 Base-Backbone interact. energy: -2.979 local terms energy: -471.049006 where: bonds (distance) C4'-P energy: -80.997 bonds (distance) P-C4' energy: -93.625 flat angles C4'-P-C4' energy: -105.247 flat angles P-C4'-P energy: -65.718 tors. eta vs tors. theta energy: -125.462 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1450.209488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.209488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.951935 (E_RNA) where: Base-Base interactions energy: -1024.073 where: short stacking energy: -415.845 Base-Backbone interact. energy: 0.075 local terms energy: -429.954532 where: bonds (distance) C4'-P energy: -82.110 bonds (distance) P-C4' energy: -83.652 flat angles C4'-P-C4' energy: -94.471 flat angles P-C4'-P energy: -62.703 tors. eta vs tors. theta energy: -107.018 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1406.969337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.969337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.586905 (E_RNA) where: Base-Base interactions energy: -992.654 where: short stacking energy: -411.459 Base-Backbone interact. energy: -3.309 local terms energy: -414.623326 where: bonds (distance) C4'-P energy: -65.009 bonds (distance) P-C4' energy: -78.890 flat angles C4'-P-C4' energy: -97.298 flat angles P-C4'-P energy: -59.521 tors. eta vs tors. theta energy: -113.905 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1385.658175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.658175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.689145 (E_RNA) where: Base-Base interactions energy: -970.260 where: short stacking energy: -407.170 Base-Backbone interact. energy: -2.206 local terms energy: -425.223224 where: bonds (distance) C4'-P energy: -69.645 bonds (distance) P-C4' energy: -82.963 flat angles C4'-P-C4' energy: -92.895 flat angles P-C4'-P energy: -73.094 tors. eta vs tors. theta energy: -106.627 Dist. restrs. and SS energy: 12.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1316.143156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.143156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.969161 (E_RNA) where: Base-Base interactions energy: -919.394 where: short stacking energy: -380.659 Base-Backbone interact. energy: 1.241 local terms energy: -402.816036 where: bonds (distance) C4'-P energy: -72.881 bonds (distance) P-C4' energy: -84.214 flat angles C4'-P-C4' energy: -81.542 flat angles P-C4'-P energy: -70.539 tors. eta vs tors. theta energy: -93.640 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1174.653707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.653707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.072753 (E_RNA) where: Base-Base interactions energy: -822.651 where: short stacking energy: -307.223 Base-Backbone interact. energy: 4.416 local terms energy: -358.837461 where: bonds (distance) C4'-P energy: -84.162 bonds (distance) P-C4' energy: -81.236 flat angles C4'-P-C4' energy: -85.968 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -69.851 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1861.135247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.135247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.526431 (E_RNA) where: Base-Base interactions energy: -1291.641 where: short stacking energy: -572.427 Base-Backbone interact. energy: -1.335 local terms energy: -569.549913 where: bonds (distance) C4'-P energy: -105.429 bonds (distance) P-C4' energy: -107.211 flat angles C4'-P-C4' energy: -114.888 flat angles P-C4'-P energy: -78.528 tors. eta vs tors. theta energy: -163.495 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1750.906670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.906670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.757131 (E_RNA) where: Base-Base interactions energy: -1216.691 where: short stacking energy: -497.807 Base-Backbone interact. energy: -0.256 local terms energy: -534.810058 where: bonds (distance) C4'-P energy: -103.668 bonds (distance) P-C4' energy: -99.414 flat angles C4'-P-C4' energy: -111.232 flat angles P-C4'-P energy: -77.469 tors. eta vs tors. theta energy: -143.027 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1727.751262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.751262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.143439 (E_RNA) where: Base-Base interactions energy: -1188.248 where: short stacking energy: -497.783 Base-Backbone interact. energy: -2.456 local terms energy: -544.438996 where: bonds (distance) C4'-P energy: -102.026 bonds (distance) P-C4' energy: -101.899 flat angles C4'-P-C4' energy: -117.245 flat angles P-C4'-P energy: -73.929 tors. eta vs tors. theta energy: -149.341 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1697.005347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.005347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.093401 (E_RNA) where: Base-Base interactions energy: -1194.088 where: short stacking energy: -484.681 Base-Backbone interact. energy: -2.125 local terms energy: -503.880701 where: bonds (distance) C4'-P energy: -93.947 bonds (distance) P-C4' energy: -95.666 flat angles C4'-P-C4' energy: -107.060 flat angles P-C4'-P energy: -71.630 tors. eta vs tors. theta energy: -135.578 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1596.075909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.075909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.028259 (E_RNA) where: Base-Base interactions energy: -1110.705 where: short stacking energy: -481.877 Base-Backbone interact. energy: -1.035 local terms energy: -490.288080 where: bonds (distance) C4'-P energy: -82.943 bonds (distance) P-C4' energy: -93.781 flat angles C4'-P-C4' energy: -107.399 flat angles P-C4'-P energy: -69.854 tors. eta vs tors. theta energy: -136.311 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1479.964159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.964159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.574223 (E_RNA) where: Base-Base interactions energy: -1033.015 where: short stacking energy: -434.329 Base-Backbone interact. energy: -2.605 local terms energy: -447.953358 where: bonds (distance) C4'-P energy: -83.417 bonds (distance) P-C4' energy: -96.573 flat angles C4'-P-C4' energy: -92.389 flat angles P-C4'-P energy: -60.101 tors. eta vs tors. theta energy: -115.472 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1419.966588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.966588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.929602 (E_RNA) where: Base-Base interactions energy: -971.250 where: short stacking energy: -385.924 Base-Backbone interact. energy: -0.859 local terms energy: -449.820110 where: bonds (distance) C4'-P energy: -85.696 bonds (distance) P-C4' energy: -90.486 flat angles C4'-P-C4' energy: -107.163 flat angles P-C4'-P energy: -72.265 tors. eta vs tors. theta energy: -94.210 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1414.473551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.473551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.303429 (E_RNA) where: Base-Base interactions energy: -982.615 where: short stacking energy: -394.534 Base-Backbone interact. energy: 0.032 local terms energy: -432.721175 where: bonds (distance) C4'-P energy: -88.818 bonds (distance) P-C4' energy: -76.786 flat angles C4'-P-C4' energy: -94.584 flat angles P-C4'-P energy: -66.224 tors. eta vs tors. theta energy: -106.309 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1318.252588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.252588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.344518 (E_RNA) where: Base-Base interactions energy: -901.101 where: short stacking energy: -351.810 Base-Backbone interact. energy: -2.026 local terms energy: -418.217863 where: bonds (distance) C4'-P energy: -89.560 bonds (distance) P-C4' energy: -75.385 flat angles C4'-P-C4' energy: -95.184 flat angles P-C4'-P energy: -58.844 tors. eta vs tors. theta energy: -99.246 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1136.283570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.283570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.611474 (E_RNA) where: Base-Base interactions energy: -805.660 where: short stacking energy: -313.755 Base-Backbone interact. energy: -0.049 local terms energy: -335.902547 where: bonds (distance) C4'-P energy: -76.283 bonds (distance) P-C4' energy: -83.449 flat angles C4'-P-C4' energy: -72.796 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -61.789 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1849.772684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.772684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.951504 (E_RNA) where: Base-Base interactions energy: -1278.095 where: short stacking energy: -541.503 Base-Backbone interact. energy: 1.569 local terms energy: -574.425036 where: bonds (distance) C4'-P energy: -109.964 bonds (distance) P-C4' energy: -113.473 flat angles C4'-P-C4' energy: -115.320 flat angles P-C4'-P energy: -75.896 tors. eta vs tors. theta energy: -159.773 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1759.864631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.864631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.657591 (E_RNA) where: Base-Base interactions energy: -1209.351 where: short stacking energy: -513.415 Base-Backbone interact. energy: -2.021 local terms energy: -550.284782 where: bonds (distance) C4'-P energy: -104.342 bonds (distance) P-C4' energy: -91.405 flat angles C4'-P-C4' energy: -119.508 flat angles P-C4'-P energy: -77.011 tors. eta vs tors. theta energy: -158.019 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1731.835434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.835434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.302494 (E_RNA) where: Base-Base interactions energy: -1220.258 where: short stacking energy: -492.746 Base-Backbone interact. energy: 6.192 local terms energy: -520.236416 where: bonds (distance) C4'-P energy: -99.819 bonds (distance) P-C4' energy: -101.172 flat angles C4'-P-C4' energy: -107.705 flat angles P-C4'-P energy: -71.554 tors. eta vs tors. theta energy: -139.988 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1701.246078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.246078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.365004 (E_RNA) where: Base-Base interactions energy: -1159.493 where: short stacking energy: -497.627 Base-Backbone interact. energy: -3.688 local terms energy: -546.183219 where: bonds (distance) C4'-P energy: -112.961 bonds (distance) P-C4' energy: -100.535 flat angles C4'-P-C4' energy: -106.847 flat angles P-C4'-P energy: -79.461 tors. eta vs tors. theta energy: -146.379 Dist. restrs. and SS energy: 8.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1558.291999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.291999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.448442 (E_RNA) where: Base-Base interactions energy: -1089.180 where: short stacking energy: -432.093 Base-Backbone interact. energy: -4.039 local terms energy: -472.229028 where: bonds (distance) C4'-P energy: -87.857 bonds (distance) P-C4' energy: -101.780 flat angles C4'-P-C4' energy: -88.276 flat angles P-C4'-P energy: -72.460 tors. eta vs tors. theta energy: -121.856 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1449.282985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.282985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.812476 (E_RNA) where: Base-Base interactions energy: -1024.450 where: short stacking energy: -402.736 Base-Backbone interact. energy: -3.829 local terms energy: -426.533400 where: bonds (distance) C4'-P energy: -77.988 bonds (distance) P-C4' energy: -76.821 flat angles C4'-P-C4' energy: -102.379 flat angles P-C4'-P energy: -64.830 tors. eta vs tors. theta energy: -104.516 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1394.293831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.293831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.006317 (E_RNA) where: Base-Base interactions energy: -970.367 where: short stacking energy: -382.716 Base-Backbone interact. energy: -2.017 local terms energy: -425.621624 where: bonds (distance) C4'-P energy: -77.785 bonds (distance) P-C4' energy: -92.774 flat angles C4'-P-C4' energy: -100.221 flat angles P-C4'-P energy: -58.215 tors. eta vs tors. theta energy: -96.626 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1435.284361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.284361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.548976 (E_RNA) where: Base-Base interactions energy: -998.655 where: short stacking energy: -397.754 Base-Backbone interact. energy: -1.909 local terms energy: -437.984606 where: bonds (distance) C4'-P energy: -83.178 bonds (distance) P-C4' energy: -80.459 flat angles C4'-P-C4' energy: -101.661 flat angles P-C4'-P energy: -57.641 tors. eta vs tors. theta energy: -115.046 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1316.244111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.244111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.725622 (E_RNA) where: Base-Base interactions energy: -930.775 where: short stacking energy: -363.036 Base-Backbone interact. energy: -0.752 local terms energy: -389.199227 where: bonds (distance) C4'-P energy: -81.488 bonds (distance) P-C4' energy: -79.628 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -54.490 tors. eta vs tors. theta energy: -95.765 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1166.501378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.501378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.891493 (E_RNA) where: Base-Base interactions energy: -794.265 where: short stacking energy: -311.145 Base-Backbone interact. energy: 1.600 local terms energy: -382.226272 where: bonds (distance) C4'-P energy: -74.902 bonds (distance) P-C4' energy: -80.381 flat angles C4'-P-C4' energy: -88.310 flat angles P-C4'-P energy: -59.866 tors. eta vs tors. theta energy: -78.768 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1846.538757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.538757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.963804 (E_RNA) where: Base-Base interactions energy: -1278.477 where: short stacking energy: -546.160 Base-Backbone interact. energy: -0.240 local terms energy: -569.246296 where: bonds (distance) C4'-P energy: -105.513 bonds (distance) P-C4' energy: -100.076 flat angles C4'-P-C4' energy: -123.705 flat angles P-C4'-P energy: -80.525 tors. eta vs tors. theta energy: -159.428 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1751.185154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.185154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.064930 (E_RNA) where: Base-Base interactions energy: -1230.556 where: short stacking energy: -505.967 Base-Backbone interact. energy: -2.713 local terms energy: -520.795932 where: bonds (distance) C4'-P energy: -86.934 bonds (distance) P-C4' energy: -99.484 flat angles C4'-P-C4' energy: -115.519 flat angles P-C4'-P energy: -73.133 tors. eta vs tors. theta energy: -145.725 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1741.841878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.841878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.347149 (E_RNA) where: Base-Base interactions energy: -1225.453 where: short stacking energy: -495.908 Base-Backbone interact. energy: -1.165 local terms energy: -516.729410 where: bonds (distance) C4'-P energy: -93.299 bonds (distance) P-C4' energy: -95.696 flat angles C4'-P-C4' energy: -106.550 flat angles P-C4'-P energy: -74.742 tors. eta vs tors. theta energy: -146.444 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1711.535311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.535311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.450515 (E_RNA) where: Base-Base interactions energy: -1206.140 where: short stacking energy: -506.745 Base-Backbone interact. energy: -1.292 local terms energy: -510.018445 where: bonds (distance) C4'-P energy: -93.465 bonds (distance) P-C4' energy: -103.819 flat angles C4'-P-C4' energy: -105.818 flat angles P-C4'-P energy: -71.903 tors. eta vs tors. theta energy: -135.014 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1566.766118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.766118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.375164 (E_RNA) where: Base-Base interactions energy: -1081.664 where: short stacking energy: -451.771 Base-Backbone interact. energy: -1.122 local terms energy: -492.590102 where: bonds (distance) C4'-P energy: -97.817 bonds (distance) P-C4' energy: -94.426 flat angles C4'-P-C4' energy: -106.407 flat angles P-C4'-P energy: -56.367 tors. eta vs tors. theta energy: -137.573 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1496.489053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.489053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.979355 (E_RNA) where: Base-Base interactions energy: -1042.017 where: short stacking energy: -423.146 Base-Backbone interact. energy: -1.427 local terms energy: -457.535704 where: bonds (distance) C4'-P energy: -97.905 bonds (distance) P-C4' energy: -86.283 flat angles C4'-P-C4' energy: -93.457 flat angles P-C4'-P energy: -70.040 tors. eta vs tors. theta energy: -109.851 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1442.616678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.616678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.431055 (E_RNA) where: Base-Base interactions energy: -1002.073 where: short stacking energy: -385.887 Base-Backbone interact. energy: -2.331 local terms energy: -441.026878 where: bonds (distance) C4'-P energy: -71.510 bonds (distance) P-C4' energy: -103.884 flat angles C4'-P-C4' energy: -102.085 flat angles P-C4'-P energy: -63.209 tors. eta vs tors. theta energy: -100.339 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1413.485198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.485198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.264271 (E_RNA) where: Base-Base interactions energy: -964.439 where: short stacking energy: -386.745 Base-Backbone interact. energy: -2.329 local terms energy: -449.496266 where: bonds (distance) C4'-P energy: -95.783 bonds (distance) P-C4' energy: -101.928 flat angles C4'-P-C4' energy: -85.230 flat angles P-C4'-P energy: -58.923 tors. eta vs tors. theta energy: -107.633 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1305.127392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.127392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.035181 (E_RNA) where: Base-Base interactions energy: -908.589 where: short stacking energy: -370.374 Base-Backbone interact. energy: -1.072 local terms energy: -401.373703 where: bonds (distance) C4'-P energy: -81.750 bonds (distance) P-C4' energy: -89.681 flat angles C4'-P-C4' energy: -84.653 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -92.648 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1144.300559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.300559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.030264 (E_RNA) where: Base-Base interactions energy: -803.685 where: short stacking energy: -322.514 Base-Backbone interact. energy: 4.141 local terms energy: -349.485679 where: bonds (distance) C4'-P energy: -80.301 bonds (distance) P-C4' energy: -72.646 flat angles C4'-P-C4' energy: -94.029 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -55.401 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1846.202384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.202384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.575894 (E_RNA) where: Base-Base interactions energy: -1268.932 where: short stacking energy: -537.520 Base-Backbone interact. energy: -0.949 local terms energy: -577.694936 where: bonds (distance) C4'-P energy: -97.719 bonds (distance) P-C4' energy: -117.730 flat angles C4'-P-C4' energy: -115.142 flat angles P-C4'-P energy: -83.698 tors. eta vs tors. theta energy: -163.406 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1777.071208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.071208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.186724 (E_RNA) where: Base-Base interactions energy: -1259.367 where: short stacking energy: -502.730 Base-Backbone interact. energy: 0.157 local terms energy: -519.976138 where: bonds (distance) C4'-P energy: -95.729 bonds (distance) P-C4' energy: -113.920 flat angles C4'-P-C4' energy: -105.822 flat angles P-C4'-P energy: -63.036 tors. eta vs tors. theta energy: -141.470 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1730.084403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.084403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.859166 (E_RNA) where: Base-Base interactions energy: -1234.551 where: short stacking energy: -514.132 Base-Backbone interact. energy: 0.362 local terms energy: -502.670221 where: bonds (distance) C4'-P energy: -89.382 bonds (distance) P-C4' energy: -90.148 flat angles C4'-P-C4' energy: -114.446 flat angles P-C4'-P energy: -66.059 tors. eta vs tors. theta energy: -142.635 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1669.474526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.474526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.664787 (E_RNA) where: Base-Base interactions energy: -1137.495 where: short stacking energy: -459.494 Base-Backbone interact. energy: -1.543 local terms energy: -532.626063 where: bonds (distance) C4'-P energy: -102.612 bonds (distance) P-C4' energy: -101.523 flat angles C4'-P-C4' energy: -105.972 flat angles P-C4'-P energy: -77.692 tors. eta vs tors. theta energy: -144.827 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1564.280194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.280194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.862509 (E_RNA) where: Base-Base interactions energy: -1082.329 where: short stacking energy: -440.777 Base-Backbone interact. energy: 3.170 local terms energy: -493.703527 where: bonds (distance) C4'-P energy: -89.268 bonds (distance) P-C4' energy: -90.678 flat angles C4'-P-C4' energy: -109.786 flat angles P-C4'-P energy: -70.972 tors. eta vs tors. theta energy: -132.999 Dist. restrs. and SS energy: 8.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1457.100735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.100735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.515559 (E_RNA) where: Base-Base interactions energy: -1025.998 where: short stacking energy: -395.610 Base-Backbone interact. energy: -1.497 local terms energy: -434.020160 where: bonds (distance) C4'-P energy: -98.226 bonds (distance) P-C4' energy: -86.199 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -62.459 tors. eta vs tors. theta energy: -107.757 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1467.477758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.477758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.187592 (E_RNA) where: Base-Base interactions energy: -1060.424 where: short stacking energy: -446.064 Base-Backbone interact. energy: 1.392 local terms energy: -410.155735 where: bonds (distance) C4'-P energy: -62.271 bonds (distance) P-C4' energy: -82.702 flat angles C4'-P-C4' energy: -92.862 flat angles P-C4'-P energy: -54.033 tors. eta vs tors. theta energy: -118.288 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1365.080323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.080323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.600473 (E_RNA) where: Base-Base interactions energy: -965.185 where: short stacking energy: -396.575 Base-Backbone interact. energy: 3.873 local terms energy: -416.287756 where: bonds (distance) C4'-P energy: -72.207 bonds (distance) P-C4' energy: -76.552 flat angles C4'-P-C4' energy: -97.990 flat angles P-C4'-P energy: -50.157 tors. eta vs tors. theta energy: -119.381 Dist. restrs. and SS energy: 12.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1310.894413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.894413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.906819 (E_RNA) where: Base-Base interactions energy: -921.881 where: short stacking energy: -372.764 Base-Backbone interact. energy: 0.609 local terms energy: -395.634822 where: bonds (distance) C4'-P energy: -76.890 bonds (distance) P-C4' energy: -73.780 flat angles C4'-P-C4' energy: -101.817 flat angles P-C4'-P energy: -48.352 tors. eta vs tors. theta energy: -94.796 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1160.407195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.407195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.218571 (E_RNA) where: Base-Base interactions energy: -821.583 where: short stacking energy: -324.369 Base-Backbone interact. energy: 1.493 local terms energy: -345.128816 where: bonds (distance) C4'-P energy: -82.084 bonds (distance) P-C4' energy: -78.026 flat angles C4'-P-C4' energy: -85.834 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1847.846023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.846023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.263792 (E_RNA) where: Base-Base interactions energy: -1270.305 where: short stacking energy: -544.221 Base-Backbone interact. energy: -0.551 local terms energy: -578.407492 where: bonds (distance) C4'-P energy: -110.069 bonds (distance) P-C4' energy: -101.792 flat angles C4'-P-C4' energy: -121.289 flat angles P-C4'-P energy: -83.037 tors. eta vs tors. theta energy: -162.220 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1760.824253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.824253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.563111 (E_RNA) where: Base-Base interactions energy: -1221.091 where: short stacking energy: -497.890 Base-Backbone interact. energy: -1.665 local terms energy: -540.807425 where: bonds (distance) C4'-P energy: -96.732 bonds (distance) P-C4' energy: -97.474 flat angles C4'-P-C4' energy: -127.317 flat angles P-C4'-P energy: -73.226 tors. eta vs tors. theta energy: -146.058 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1745.598554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.598554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.940973 (E_RNA) where: Base-Base interactions energy: -1208.128 where: short stacking energy: -519.966 Base-Backbone interact. energy: -0.470 local terms energy: -543.343444 where: bonds (distance) C4'-P energy: -93.254 bonds (distance) P-C4' energy: -105.476 flat angles C4'-P-C4' energy: -117.087 flat angles P-C4'-P energy: -73.701 tors. eta vs tors. theta energy: -153.824 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1673.792242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.792242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.428144 (E_RNA) where: Base-Base interactions energy: -1151.138 where: short stacking energy: -466.460 Base-Backbone interact. energy: -0.752 local terms energy: -523.538124 where: bonds (distance) C4'-P energy: -99.726 bonds (distance) P-C4' energy: -98.946 flat angles C4'-P-C4' energy: -99.750 flat angles P-C4'-P energy: -74.932 tors. eta vs tors. theta energy: -150.185 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1591.985395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.985395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.106179 (E_RNA) where: Base-Base interactions energy: -1113.907 where: short stacking energy: -456.026 Base-Backbone interact. energy: -2.177 local terms energy: -483.022611 where: bonds (distance) C4'-P energy: -88.054 bonds (distance) P-C4' energy: -89.058 flat angles C4'-P-C4' energy: -102.675 flat angles P-C4'-P energy: -71.533 tors. eta vs tors. theta energy: -131.703 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1482.252910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.252910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.810125 (E_RNA) where: Base-Base interactions energy: -1010.832 where: short stacking energy: -416.009 Base-Backbone interact. energy: 1.670 local terms energy: -476.648070 where: bonds (distance) C4'-P energy: -99.288 bonds (distance) P-C4' energy: -98.271 flat angles C4'-P-C4' energy: -102.913 flat angles P-C4'-P energy: -64.778 tors. eta vs tors. theta energy: -111.399 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1435.517824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.517824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.370337 (E_RNA) where: Base-Base interactions energy: -1004.116 where: short stacking energy: -395.166 Base-Backbone interact. energy: -1.954 local terms energy: -432.300136 where: bonds (distance) C4'-P energy: -78.162 bonds (distance) P-C4' energy: -89.804 flat angles C4'-P-C4' energy: -97.077 flat angles P-C4'-P energy: -71.130 tors. eta vs tors. theta energy: -96.127 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1390.718546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.718546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.043982 (E_RNA) where: Base-Base interactions energy: -949.945 where: short stacking energy: -391.743 Base-Backbone interact. energy: 0.729 local terms energy: -447.827910 where: bonds (distance) C4'-P energy: -85.505 bonds (distance) P-C4' energy: -84.100 flat angles C4'-P-C4' energy: -106.204 flat angles P-C4'-P energy: -72.076 tors. eta vs tors. theta energy: -99.943 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1293.859196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.859196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.233346 (E_RNA) where: Base-Base interactions energy: -890.497 where: short stacking energy: -348.756 Base-Backbone interact. energy: -0.859 local terms energy: -409.877263 where: bonds (distance) C4'-P energy: -88.893 bonds (distance) P-C4' energy: -100.915 flat angles C4'-P-C4' energy: -81.343 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -98.856 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1174.031133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.031133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.495611 (E_RNA) where: Base-Base interactions energy: -830.683 where: short stacking energy: -347.156 Base-Backbone interact. energy: -0.863 local terms energy: -351.949422 where: bonds (distance) C4'-P energy: -64.932 bonds (distance) P-C4' energy: -74.129 flat angles C4'-P-C4' energy: -82.438 flat angles P-C4'-P energy: -54.076 tors. eta vs tors. theta energy: -76.375 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1876.968028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.968028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.927523 (E_RNA) where: Base-Base interactions energy: -1322.163 where: short stacking energy: -569.176 Base-Backbone interact. energy: -0.808 local terms energy: -554.956798 where: bonds (distance) C4'-P energy: -103.545 bonds (distance) P-C4' energy: -96.753 flat angles C4'-P-C4' energy: -114.439 flat angles P-C4'-P energy: -78.352 tors. eta vs tors. theta energy: -161.869 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1768.547000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.547000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.163964 (E_RNA) where: Base-Base interactions energy: -1262.647 where: short stacking energy: -506.968 Base-Backbone interact. energy: 0.680 local terms energy: -510.197220 where: bonds (distance) C4'-P energy: -100.359 bonds (distance) P-C4' energy: -92.618 flat angles C4'-P-C4' energy: -115.181 flat angles P-C4'-P energy: -60.123 tors. eta vs tors. theta energy: -141.916 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1741.884604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.884604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.007192 (E_RNA) where: Base-Base interactions energy: -1179.092 where: short stacking energy: -519.290 Base-Backbone interact. energy: -0.066 local terms energy: -568.849037 where: bonds (distance) C4'-P energy: -110.963 bonds (distance) P-C4' energy: -101.356 flat angles C4'-P-C4' energy: -116.089 flat angles P-C4'-P energy: -83.071 tors. eta vs tors. theta energy: -157.370 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1660.096645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.096645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.840802 (E_RNA) where: Base-Base interactions energy: -1159.328 where: short stacking energy: -477.206 Base-Backbone interact. energy: -1.892 local terms energy: -500.621250 where: bonds (distance) C4'-P energy: -86.028 bonds (distance) P-C4' energy: -103.276 flat angles C4'-P-C4' energy: -102.388 flat angles P-C4'-P energy: -69.544 tors. eta vs tors. theta energy: -139.385 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1590.903115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.903115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.708811 (E_RNA) where: Base-Base interactions energy: -1102.039 where: short stacking energy: -462.534 Base-Backbone interact. energy: -0.878 local terms energy: -495.791661 where: bonds (distance) C4'-P energy: -92.322 bonds (distance) P-C4' energy: -89.966 flat angles C4'-P-C4' energy: -115.130 flat angles P-C4'-P energy: -61.258 tors. eta vs tors. theta energy: -137.116 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1493.321092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.321092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.948599 (E_RNA) where: Base-Base interactions energy: -1023.244 where: short stacking energy: -426.115 Base-Backbone interact. energy: -1.491 local terms energy: -475.214457 where: bonds (distance) C4'-P energy: -100.230 bonds (distance) P-C4' energy: -94.998 flat angles C4'-P-C4' energy: -101.421 flat angles P-C4'-P energy: -63.931 tors. eta vs tors. theta energy: -114.635 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1465.385544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.385544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.091617 (E_RNA) where: Base-Base interactions energy: -1023.850 where: short stacking energy: -402.660 Base-Backbone interact. energy: -1.382 local terms energy: -441.859845 where: bonds (distance) C4'-P energy: -85.849 bonds (distance) P-C4' energy: -87.900 flat angles C4'-P-C4' energy: -101.523 flat angles P-C4'-P energy: -56.475 tors. eta vs tors. theta energy: -110.113 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1346.455403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.455403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.796360 (E_RNA) where: Base-Base interactions energy: -942.783 where: short stacking energy: -404.951 Base-Backbone interact. energy: -1.830 local terms energy: -406.183164 where: bonds (distance) C4'-P energy: -66.492 bonds (distance) P-C4' energy: -80.133 flat angles C4'-P-C4' energy: -87.761 flat angles P-C4'-P energy: -65.993 tors. eta vs tors. theta energy: -105.804 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1193.267398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.267398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.973276 (E_RNA) where: Base-Base interactions energy: -806.365 where: short stacking energy: -317.187 Base-Backbone interact. energy: -1.527 local terms energy: -394.081078 where: bonds (distance) C4'-P energy: -66.187 bonds (distance) P-C4' energy: -105.781 flat angles C4'-P-C4' energy: -81.969 flat angles P-C4'-P energy: -53.007 tors. eta vs tors. theta energy: -87.138 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1263.318982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.318982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.717210 (E_RNA) where: Base-Base interactions energy: -870.553 where: short stacking energy: -352.489 Base-Backbone interact. energy: -2.519 local terms energy: -396.645445 where: bonds (distance) C4'-P energy: -88.167 bonds (distance) P-C4' energy: -78.635 flat angles C4'-P-C4' energy: -87.999 flat angles P-C4'-P energy: -54.854 tors. eta vs tors. theta energy: -86.991 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1852.915087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.915087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.664386 (E_RNA) where: Base-Base interactions energy: -1273.601 where: short stacking energy: -528.213 Base-Backbone interact. energy: 4.331 local terms energy: -584.394906 where: bonds (distance) C4'-P energy: -105.513 bonds (distance) P-C4' energy: -111.143 flat angles C4'-P-C4' energy: -123.503 flat angles P-C4'-P energy: -85.368 tors. eta vs tors. theta energy: -158.868 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1760.502961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.502961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.315937 (E_RNA) where: Base-Base interactions energy: -1230.190 where: short stacking energy: -496.603 Base-Backbone interact. energy: -2.291 local terms energy: -530.835437 where: bonds (distance) C4'-P energy: -88.002 bonds (distance) P-C4' energy: -110.107 flat angles C4'-P-C4' energy: -117.457 flat angles P-C4'-P energy: -74.189 tors. eta vs tors. theta energy: -141.079 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1739.783422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.783422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.930081 (E_RNA) where: Base-Base interactions energy: -1196.378 where: short stacking energy: -527.178 Base-Backbone interact. energy: -0.306 local terms energy: -550.246226 where: bonds (distance) C4'-P energy: -102.277 bonds (distance) P-C4' energy: -97.328 flat angles C4'-P-C4' energy: -112.506 flat angles P-C4'-P energy: -81.568 tors. eta vs tors. theta energy: -156.567 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1677.028378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.028378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.823890 (E_RNA) where: Base-Base interactions energy: -1166.925 where: short stacking energy: -503.645 Base-Backbone interact. energy: -0.860 local terms energy: -510.038254 where: bonds (distance) C4'-P energy: -85.982 bonds (distance) P-C4' energy: -88.461 flat angles C4'-P-C4' energy: -110.374 flat angles P-C4'-P energy: -66.301 tors. eta vs tors. theta energy: -158.920 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1624.759823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.759823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.078776 (E_RNA) where: Base-Base interactions energy: -1119.477 where: short stacking energy: -472.379 Base-Backbone interact. energy: -2.950 local terms energy: -508.651888 where: bonds (distance) C4'-P energy: -82.839 bonds (distance) P-C4' energy: -102.722 flat angles C4'-P-C4' energy: -109.674 flat angles P-C4'-P energy: -70.104 tors. eta vs tors. theta energy: -143.313 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1496.207965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.207965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.826816 (E_RNA) where: Base-Base interactions energy: -1017.744 where: short stacking energy: -425.617 Base-Backbone interact. energy: -1.660 local terms energy: -480.423647 where: bonds (distance) C4'-P energy: -86.859 bonds (distance) P-C4' energy: -88.309 flat angles C4'-P-C4' energy: -107.318 flat angles P-C4'-P energy: -68.607 tors. eta vs tors. theta energy: -129.332 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1441.692096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.692096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.680563 (E_RNA) where: Base-Base interactions energy: -979.310 where: short stacking energy: -390.989 Base-Backbone interact. energy: -3.261 local terms energy: -464.109687 where: bonds (distance) C4'-P energy: -87.556 bonds (distance) P-C4' energy: -85.988 flat angles C4'-P-C4' energy: -116.166 flat angles P-C4'-P energy: -66.518 tors. eta vs tors. theta energy: -107.882 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1330.993464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.993464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.652461 (E_RNA) where: Base-Base interactions energy: -915.884 where: short stacking energy: -370.129 Base-Backbone interact. energy: 2.486 local terms energy: -421.254587 where: bonds (distance) C4'-P energy: -81.703 bonds (distance) P-C4' energy: -89.093 flat angles C4'-P-C4' energy: -97.921 flat angles P-C4'-P energy: -59.006 tors. eta vs tors. theta energy: -93.531 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1225.411828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.411828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.325591 (E_RNA) where: Base-Base interactions energy: -839.121 where: short stacking energy: -315.253 Base-Backbone interact. energy: 4.068 local terms energy: -394.272980 where: bonds (distance) C4'-P energy: -87.368 bonds (distance) P-C4' energy: -98.951 flat angles C4'-P-C4' energy: -92.598 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -67.896 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1269.191958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.191958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.273996 (E_RNA) where: Base-Base interactions energy: -891.757 where: short stacking energy: -340.276 Base-Backbone interact. energy: 0.293 local terms energy: -386.810496 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -85.616 flat angles C4'-P-C4' energy: -94.643 flat angles P-C4'-P energy: -55.484 tors. eta vs tors. theta energy: -91.706 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1857.771736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.771736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.946624 (E_RNA) where: Base-Base interactions energy: -1286.485 where: short stacking energy: -556.981 Base-Backbone interact. energy: -0.627 local terms energy: -571.834427 where: bonds (distance) C4'-P energy: -95.548 bonds (distance) P-C4' energy: -112.615 flat angles C4'-P-C4' energy: -118.449 flat angles P-C4'-P energy: -80.166 tors. eta vs tors. theta energy: -165.057 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1760.004729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.004729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.997453 (E_RNA) where: Base-Base interactions energy: -1218.306 where: short stacking energy: -518.861 Base-Backbone interact. energy: -1.079 local terms energy: -543.611793 where: bonds (distance) C4'-P energy: -93.570 bonds (distance) P-C4' energy: -109.292 flat angles C4'-P-C4' energy: -114.607 flat angles P-C4'-P energy: -79.202 tors. eta vs tors. theta energy: -146.941 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1740.067856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.067856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.440780 (E_RNA) where: Base-Base interactions energy: -1211.729 where: short stacking energy: -524.399 Base-Backbone interact. energy: 1.667 local terms energy: -537.378821 where: bonds (distance) C4'-P energy: -108.563 bonds (distance) P-C4' energy: -91.437 flat angles C4'-P-C4' energy: -105.327 flat angles P-C4'-P energy: -76.095 tors. eta vs tors. theta energy: -155.956 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1675.629686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.629686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.627500 (E_RNA) where: Base-Base interactions energy: -1147.473 where: short stacking energy: -498.590 Base-Backbone interact. energy: -1.799 local terms energy: -527.355427 where: bonds (distance) C4'-P energy: -91.971 bonds (distance) P-C4' energy: -96.326 flat angles C4'-P-C4' energy: -117.190 flat angles P-C4'-P energy: -79.849 tors. eta vs tors. theta energy: -142.020 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1581.449986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.449986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.818239 (E_RNA) where: Base-Base interactions energy: -1097.254 where: short stacking energy: -474.892 Base-Backbone interact. energy: 2.224 local terms energy: -492.787374 where: bonds (distance) C4'-P energy: -87.466 bonds (distance) P-C4' energy: -92.157 flat angles C4'-P-C4' energy: -106.831 flat angles P-C4'-P energy: -70.791 tors. eta vs tors. theta energy: -135.544 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1525.863857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.863857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.525807 (E_RNA) where: Base-Base interactions energy: -1082.021 where: short stacking energy: -444.224 Base-Backbone interact. energy: -2.683 local terms energy: -442.822472 where: bonds (distance) C4'-P energy: -79.157 bonds (distance) P-C4' energy: -85.959 flat angles C4'-P-C4' energy: -102.102 flat angles P-C4'-P energy: -55.579 tors. eta vs tors. theta energy: -120.026 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1421.927640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.927640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.877882 (E_RNA) where: Base-Base interactions energy: -991.703 where: short stacking energy: -402.556 Base-Backbone interact. energy: -0.232 local terms energy: -433.942995 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -99.172 flat angles C4'-P-C4' energy: -97.934 flat angles P-C4'-P energy: -49.983 tors. eta vs tors. theta energy: -118.172 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1344.067459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.067459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.329905 (E_RNA) where: Base-Base interactions energy: -944.788 where: short stacking energy: -366.405 Base-Backbone interact. energy: -0.612 local terms energy: -402.929685 where: bonds (distance) C4'-P energy: -76.076 bonds (distance) P-C4' energy: -85.264 flat angles C4'-P-C4' energy: -93.068 flat angles P-C4'-P energy: -57.709 tors. eta vs tors. theta energy: -90.812 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1280.721143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.721143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.504004 (E_RNA) where: Base-Base interactions energy: -895.017 where: short stacking energy: -348.017 Base-Backbone interact. energy: 0.955 local terms energy: -391.441621 where: bonds (distance) C4'-P energy: -90.959 bonds (distance) P-C4' energy: -75.529 flat angles C4'-P-C4' energy: -74.050 flat angles P-C4'-P energy: -63.354 tors. eta vs tors. theta energy: -87.549 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1191.205346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.205346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.352250 (E_RNA) where: Base-Base interactions energy: -817.696 where: short stacking energy: -328.731 Base-Backbone interact. energy: -1.057 local terms energy: -377.599568 where: bonds (distance) C4'-P energy: -71.272 bonds (distance) P-C4' energy: -84.631 flat angles C4'-P-C4' energy: -88.054 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -86.094 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1858.680705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.680705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.727563 (E_RNA) where: Base-Base interactions energy: -1300.950 where: short stacking energy: -556.571 Base-Backbone interact. energy: -3.038 local terms energy: -555.739541 where: bonds (distance) C4'-P energy: -105.824 bonds (distance) P-C4' energy: -99.156 flat angles C4'-P-C4' energy: -110.438 flat angles P-C4'-P energy: -78.503 tors. eta vs tors. theta energy: -161.818 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1752.557303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.557303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.732480 (E_RNA) where: Base-Base interactions energy: -1228.765 where: short stacking energy: -513.332 Base-Backbone interact. energy: 1.002 local terms energy: -527.968694 where: bonds (distance) C4'-P energy: -95.032 bonds (distance) P-C4' energy: -104.931 flat angles C4'-P-C4' energy: -106.279 flat angles P-C4'-P energy: -77.117 tors. eta vs tors. theta energy: -144.610 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1737.862142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.862142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.502133 (E_RNA) where: Base-Base interactions energy: -1209.446 where: short stacking energy: -528.971 Base-Backbone interact. energy: 0.598 local terms energy: -535.654047 where: bonds (distance) C4'-P energy: -97.432 bonds (distance) P-C4' energy: -104.424 flat angles C4'-P-C4' energy: -110.778 flat angles P-C4'-P energy: -64.087 tors. eta vs tors. theta energy: -158.933 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1657.843003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.843003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.543241 (E_RNA) where: Base-Base interactions energy: -1143.341 where: short stacking energy: -465.661 Base-Backbone interact. energy: -2.027 local terms energy: -514.174400 where: bonds (distance) C4'-P energy: -100.302 bonds (distance) P-C4' energy: -96.102 flat angles C4'-P-C4' energy: -102.054 flat angles P-C4'-P energy: -80.804 tors. eta vs tors. theta energy: -134.913 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1575.198965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.198965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.581647 (E_RNA) where: Base-Base interactions energy: -1092.518 where: short stacking energy: -439.254 Base-Backbone interact. energy: 0.274 local terms energy: -491.337778 where: bonds (distance) C4'-P energy: -74.602 bonds (distance) P-C4' energy: -93.176 flat angles C4'-P-C4' energy: -115.923 flat angles P-C4'-P energy: -78.786 tors. eta vs tors. theta energy: -128.851 Dist. restrs. and SS energy: 8.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1521.060300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.060300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.027812 (E_RNA) where: Base-Base interactions energy: -1059.976 where: short stacking energy: -430.639 Base-Backbone interact. energy: -2.682 local terms energy: -460.370085 where: bonds (distance) C4'-P energy: -84.720 bonds (distance) P-C4' energy: -81.571 flat angles C4'-P-C4' energy: -116.396 flat angles P-C4'-P energy: -56.762 tors. eta vs tors. theta energy: -120.921 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1468.967723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.967723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.926860 (E_RNA) where: Base-Base interactions energy: -1045.167 where: short stacking energy: -439.366 Base-Backbone interact. energy: 1.317 local terms energy: -431.076750 where: bonds (distance) C4'-P energy: -71.407 bonds (distance) P-C4' energy: -78.288 flat angles C4'-P-C4' energy: -90.961 flat angles P-C4'-P energy: -65.396 tors. eta vs tors. theta energy: -125.025 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1302.603590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.603590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.599975 (E_RNA) where: Base-Base interactions energy: -889.820 where: short stacking energy: -360.726 Base-Backbone interact. energy: -2.575 local terms energy: -421.205672 where: bonds (distance) C4'-P energy: -91.734 bonds (distance) P-C4' energy: -79.114 flat angles C4'-P-C4' energy: -98.634 flat angles P-C4'-P energy: -58.200 tors. eta vs tors. theta energy: -93.524 Dist. restrs. and SS energy: 10.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1306.678295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.678295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.071124 (E_RNA) where: Base-Base interactions energy: -903.626 where: short stacking energy: -351.236 Base-Backbone interact. energy: 0.633 local terms energy: -407.078747 where: bonds (distance) C4'-P energy: -86.437 bonds (distance) P-C4' energy: -83.927 flat angles C4'-P-C4' energy: -90.260 flat angles P-C4'-P energy: -64.005 tors. eta vs tors. theta energy: -82.450 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1262.904813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.904813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.569741 (E_RNA) where: Base-Base interactions energy: -882.088 where: short stacking energy: -351.900 Base-Backbone interact. energy: 0.605 local terms energy: -386.087432 where: bonds (distance) C4'-P energy: -81.448 bonds (distance) P-C4' energy: -83.734 flat angles C4'-P-C4' energy: -91.840 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -82.279 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1836.437537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.437537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.740364 (E_RNA) where: Base-Base interactions energy: -1285.389 where: short stacking energy: -547.661 Base-Backbone interact. energy: -0.365 local terms energy: -550.985870 where: bonds (distance) C4'-P energy: -98.791 bonds (distance) P-C4' energy: -105.789 flat angles C4'-P-C4' energy: -114.351 flat angles P-C4'-P energy: -76.439 tors. eta vs tors. theta energy: -155.615 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1735.982949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.982949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.782123 (E_RNA) where: Base-Base interactions energy: -1223.389 where: short stacking energy: -502.646 Base-Backbone interact. energy: 2.193 local terms energy: -516.586135 where: bonds (distance) C4'-P energy: -98.842 bonds (distance) P-C4' energy: -110.350 flat angles C4'-P-C4' energy: -99.801 flat angles P-C4'-P energy: -63.403 tors. eta vs tors. theta energy: -144.190 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1758.319785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.319785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.009821 (E_RNA) where: Base-Base interactions energy: -1227.712 where: short stacking energy: -520.205 Base-Backbone interact. energy: 1.573 local terms energy: -538.870744 where: bonds (distance) C4'-P energy: -90.998 bonds (distance) P-C4' energy: -101.030 flat angles C4'-P-C4' energy: -106.790 flat angles P-C4'-P energy: -82.314 tors. eta vs tors. theta energy: -157.740 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1686.027411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.027411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.523373 (E_RNA) where: Base-Base interactions energy: -1180.826 where: short stacking energy: -498.275 Base-Backbone interact. energy: -1.545 local terms energy: -505.152395 where: bonds (distance) C4'-P energy: -93.899 bonds (distance) P-C4' energy: -89.581 flat angles C4'-P-C4' energy: -111.463 flat angles P-C4'-P energy: -66.681 tors. eta vs tors. theta energy: -143.529 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1610.586008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.586008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.789490 (E_RNA) where: Base-Base interactions energy: -1116.814 where: short stacking energy: -460.702 Base-Backbone interact. energy: -2.896 local terms energy: -494.079807 where: bonds (distance) C4'-P energy: -96.390 bonds (distance) P-C4' energy: -84.298 flat angles C4'-P-C4' energy: -108.258 flat angles P-C4'-P energy: -70.488 tors. eta vs tors. theta energy: -134.646 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1496.665612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.665612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.151089 (E_RNA) where: Base-Base interactions energy: -1057.163 where: short stacking energy: -436.841 Base-Backbone interact. energy: 4.044 local terms energy: -451.032372 where: bonds (distance) C4'-P energy: -87.665 bonds (distance) P-C4' energy: -91.999 flat angles C4'-P-C4' energy: -97.640 flat angles P-C4'-P energy: -57.162 tors. eta vs tors. theta energy: -116.567 Dist. restrs. and SS energy: 7.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1434.443899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.443899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.457320 (E_RNA) where: Base-Base interactions energy: -982.000 where: short stacking energy: -393.306 Base-Backbone interact. energy: -0.467 local terms energy: -455.990257 where: bonds (distance) C4'-P energy: -85.040 bonds (distance) P-C4' energy: -108.234 flat angles C4'-P-C4' energy: -102.160 flat angles P-C4'-P energy: -56.938 tors. eta vs tors. theta energy: -103.617 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1357.603939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.603939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.210170 (E_RNA) where: Base-Base interactions energy: -960.148 where: short stacking energy: -394.885 Base-Backbone interact. energy: 0.206 local terms energy: -406.267784 where: bonds (distance) C4'-P energy: -81.635 bonds (distance) P-C4' energy: -79.015 flat angles C4'-P-C4' energy: -89.964 flat angles P-C4'-P energy: -53.482 tors. eta vs tors. theta energy: -102.172 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1272.640339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.640339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.221931 (E_RNA) where: Base-Base interactions energy: -889.832 where: short stacking energy: -354.162 Base-Backbone interact. energy: 2.469 local terms energy: -388.859193 where: bonds (distance) C4'-P energy: -68.236 bonds (distance) P-C4' energy: -68.477 flat angles C4'-P-C4' energy: -114.275 flat angles P-C4'-P energy: -58.616 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1243.095355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.095355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.674638 (E_RNA) where: Base-Base interactions energy: -867.096 where: short stacking energy: -338.041 Base-Backbone interact. energy: 0.546 local terms energy: -386.124649 where: bonds (distance) C4'-P energy: -69.883 bonds (distance) P-C4' energy: -83.450 flat angles C4'-P-C4' energy: -89.548 flat angles P-C4'-P energy: -61.120 tors. eta vs tors. theta energy: -82.124 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1875.459244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.459244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.237655 (E_RNA) where: Base-Base interactions energy: -1298.810 where: short stacking energy: -569.087 Base-Backbone interact. energy: 1.302 local terms energy: -578.729919 where: bonds (distance) C4'-P energy: -106.006 bonds (distance) P-C4' energy: -108.152 flat angles C4'-P-C4' energy: -125.532 flat angles P-C4'-P energy: -83.927 tors. eta vs tors. theta energy: -155.113 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1788.124518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.124518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.596963 (E_RNA) where: Base-Base interactions energy: -1246.592 where: short stacking energy: -521.673 Base-Backbone interact. energy: -3.882 local terms energy: -545.122824 where: bonds (distance) C4'-P energy: -91.354 bonds (distance) P-C4' energy: -108.105 flat angles C4'-P-C4' energy: -117.401 flat angles P-C4'-P energy: -78.010 tors. eta vs tors. theta energy: -150.252 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1698.541984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.541984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.364307 (E_RNA) where: Base-Base interactions energy: -1197.809 where: short stacking energy: -491.939 Base-Backbone interact. energy: -1.070 local terms energy: -502.485768 where: bonds (distance) C4'-P energy: -102.945 bonds (distance) P-C4' energy: -99.285 flat angles C4'-P-C4' energy: -102.588 flat angles P-C4'-P energy: -63.709 tors. eta vs tors. theta energy: -133.959 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1720.165012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.165012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.267388 (E_RNA) where: Base-Base interactions energy: -1190.663 where: short stacking energy: -498.433 Base-Backbone interact. energy: -1.177 local terms energy: -530.428058 where: bonds (distance) C4'-P energy: -87.752 bonds (distance) P-C4' energy: -106.567 flat angles C4'-P-C4' energy: -115.472 flat angles P-C4'-P energy: -71.864 tors. eta vs tors. theta energy: -148.772 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1588.788604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.788604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.597412 (E_RNA) where: Base-Base interactions energy: -1090.018 where: short stacking energy: -440.632 Base-Backbone interact. energy: -3.617 local terms energy: -496.962694 where: bonds (distance) C4'-P energy: -89.694 bonds (distance) P-C4' energy: -99.522 flat angles C4'-P-C4' energy: -115.004 flat angles P-C4'-P energy: -60.417 tors. eta vs tors. theta energy: -132.326 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1477.914304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.914304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.314076 (E_RNA) where: Base-Base interactions energy: -1025.260 where: short stacking energy: -427.168 Base-Backbone interact. energy: 0.370 local terms energy: -455.423538 where: bonds (distance) C4'-P energy: -91.170 bonds (distance) P-C4' energy: -81.742 flat angles C4'-P-C4' energy: -105.582 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -125.153 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1468.271863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.271863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.536910 (E_RNA) where: Base-Base interactions energy: -982.689 where: short stacking energy: -398.804 Base-Backbone interact. energy: 0.569 local terms energy: -495.416586 where: bonds (distance) C4'-P energy: -93.105 bonds (distance) P-C4' energy: -103.281 flat angles C4'-P-C4' energy: -109.869 flat angles P-C4'-P energy: -64.356 tors. eta vs tors. theta energy: -124.806 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1331.546093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.546093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.204352 (E_RNA) where: Base-Base interactions energy: -916.130 where: short stacking energy: -393.974 Base-Backbone interact. energy: -0.893 local terms energy: -425.181717 where: bonds (distance) C4'-P energy: -88.999 bonds (distance) P-C4' energy: -83.792 flat angles C4'-P-C4' energy: -84.411 flat angles P-C4'-P energy: -67.005 tors. eta vs tors. theta energy: -100.974 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1267.041717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.041717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.586023 (E_RNA) where: Base-Base interactions energy: -882.566 where: short stacking energy: -345.427 Base-Backbone interact. energy: -2.368 local terms energy: -385.652317 where: bonds (distance) C4'-P energy: -77.779 bonds (distance) P-C4' energy: -85.729 flat angles C4'-P-C4' energy: -95.132 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -75.339 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1292.261916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.261916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.702193 (E_RNA) where: Base-Base interactions energy: -899.000 where: short stacking energy: -343.433 Base-Backbone interact. energy: -0.869 local terms energy: -393.833710 where: bonds (distance) C4'-P energy: -67.506 bonds (distance) P-C4' energy: -100.788 flat angles C4'-P-C4' energy: -80.333 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -98.870 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1877.146346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.146346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.966048 (E_RNA) where: Base-Base interactions energy: -1311.470 where: short stacking energy: -564.581 Base-Backbone interact. energy: 1.918 local terms energy: -568.414362 where: bonds (distance) C4'-P energy: -105.884 bonds (distance) P-C4' energy: -106.016 flat angles C4'-P-C4' energy: -120.191 flat angles P-C4'-P energy: -67.447 tors. eta vs tors. theta energy: -168.876 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1788.262342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.262342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.906469 (E_RNA) where: Base-Base interactions energy: -1262.660 where: short stacking energy: -521.678 Base-Backbone interact. energy: 0.288 local terms energy: -533.534180 where: bonds (distance) C4'-P energy: -100.265 bonds (distance) P-C4' energy: -93.497 flat angles C4'-P-C4' energy: -115.176 flat angles P-C4'-P energy: -81.915 tors. eta vs tors. theta energy: -142.681 Dist. restrs. and SS energy: 7.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1725.355920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.355920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.032546 (E_RNA) where: Base-Base interactions energy: -1187.251 where: short stacking energy: -485.967 Base-Backbone interact. energy: -1.960 local terms energy: -538.821418 where: bonds (distance) C4'-P energy: -93.224 bonds (distance) P-C4' energy: -116.663 flat angles C4'-P-C4' energy: -113.889 flat angles P-C4'-P energy: -64.600 tors. eta vs tors. theta energy: -150.446 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1659.787203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.787203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.023703 (E_RNA) where: Base-Base interactions energy: -1181.904 where: short stacking energy: -466.568 Base-Backbone interact. energy: -0.497 local terms energy: -480.622372 where: bonds (distance) C4'-P energy: -80.865 bonds (distance) P-C4' energy: -92.609 flat angles C4'-P-C4' energy: -109.373 flat angles P-C4'-P energy: -61.962 tors. eta vs tors. theta energy: -135.812 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1590.858456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.858456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.734841 (E_RNA) where: Base-Base interactions energy: -1103.300 where: short stacking energy: -460.854 Base-Backbone interact. energy: -3.506 local terms energy: -485.928785 where: bonds (distance) C4'-P energy: -88.451 bonds (distance) P-C4' energy: -87.982 flat angles C4'-P-C4' energy: -109.039 flat angles P-C4'-P energy: -76.652 tors. eta vs tors. theta energy: -123.806 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1474.063889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.063889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.746149 (E_RNA) where: Base-Base interactions energy: -1026.251 where: short stacking energy: -428.929 Base-Backbone interact. energy: 0.619 local terms energy: -450.114459 where: bonds (distance) C4'-P energy: -92.010 bonds (distance) P-C4' energy: -86.952 flat angles C4'-P-C4' energy: -106.596 flat angles P-C4'-P energy: -57.194 tors. eta vs tors. theta energy: -107.363 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1446.848267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.848267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.734512 (E_RNA) where: Base-Base interactions energy: -989.209 where: short stacking energy: -412.723 Base-Backbone interact. energy: -0.444 local terms energy: -464.081283 where: bonds (distance) C4'-P energy: -98.477 bonds (distance) P-C4' energy: -83.849 flat angles C4'-P-C4' energy: -107.016 flat angles P-C4'-P energy: -60.734 tors. eta vs tors. theta energy: -114.004 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1308.953105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.953105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.775898 (E_RNA) where: Base-Base interactions energy: -899.444 where: short stacking energy: -371.726 Base-Backbone interact. energy: -1.095 local terms energy: -419.237308 where: bonds (distance) C4'-P energy: -84.358 bonds (distance) P-C4' energy: -92.279 flat angles C4'-P-C4' energy: -84.842 flat angles P-C4'-P energy: -55.728 tors. eta vs tors. theta energy: -102.030 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1314.477277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.477277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.485642 (E_RNA) where: Base-Base interactions energy: -898.362 where: short stacking energy: -348.337 Base-Backbone interact. energy: 0.481 local terms energy: -419.604867 where: bonds (distance) C4'-P energy: -88.459 bonds (distance) P-C4' energy: -77.163 flat angles C4'-P-C4' energy: -100.708 flat angles P-C4'-P energy: -55.322 tors. eta vs tors. theta energy: -97.953 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1200.970517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.970517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.645864 (E_RNA) where: Base-Base interactions energy: -822.579 where: short stacking energy: -324.594 Base-Backbone interact. energy: -1.922 local terms energy: -388.145275 where: bonds (distance) C4'-P energy: -83.859 bonds (distance) P-C4' energy: -88.703 flat angles C4'-P-C4' energy: -95.784 flat angles P-C4'-P energy: -52.556 tors. eta vs tors. theta energy: -67.244 Dist. restrs. and SS energy: 11.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1851.219332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.219332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.113711 (E_RNA) where: Base-Base interactions energy: -1291.804 where: short stacking energy: -540.070 Base-Backbone interact. energy: 0.709 local terms energy: -561.017947 where: bonds (distance) C4'-P energy: -104.122 bonds (distance) P-C4' energy: -93.279 flat angles C4'-P-C4' energy: -123.573 flat angles P-C4'-P energy: -79.555 tors. eta vs tors. theta energy: -160.488 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1761.498675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.498675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.570897 (E_RNA) where: Base-Base interactions energy: -1220.153 where: short stacking energy: -508.805 Base-Backbone interact. energy: -3.633 local terms energy: -545.784419 where: bonds (distance) C4'-P energy: -92.861 bonds (distance) P-C4' energy: -106.245 flat angles C4'-P-C4' energy: -117.277 flat angles P-C4'-P energy: -71.439 tors. eta vs tors. theta energy: -157.962 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1700.755472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.755472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.983904 (E_RNA) where: Base-Base interactions energy: -1162.640 where: short stacking energy: -481.595 Base-Backbone interact. energy: -2.042 local terms energy: -537.301527 where: bonds (distance) C4'-P energy: -101.165 bonds (distance) P-C4' energy: -102.067 flat angles C4'-P-C4' energy: -114.256 flat angles P-C4'-P energy: -82.033 tors. eta vs tors. theta energy: -137.780 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1618.869361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.869361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.940239 (E_RNA) where: Base-Base interactions energy: -1138.799 where: short stacking energy: -463.479 Base-Backbone interact. energy: -1.656 local terms energy: -481.485864 where: bonds (distance) C4'-P energy: -84.661 bonds (distance) P-C4' energy: -96.806 flat angles C4'-P-C4' energy: -92.369 flat angles P-C4'-P energy: -69.481 tors. eta vs tors. theta energy: -138.168 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1615.730392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.730392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.171377 (E_RNA) where: Base-Base interactions energy: -1145.776 where: short stacking energy: -481.908 Base-Backbone interact. energy: 2.932 local terms energy: -475.326739 where: bonds (distance) C4'-P energy: -90.395 bonds (distance) P-C4' energy: -87.764 flat angles C4'-P-C4' energy: -100.604 flat angles P-C4'-P energy: -68.311 tors. eta vs tors. theta energy: -128.253 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1524.121684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.121684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.779670 (E_RNA) where: Base-Base interactions energy: -1073.082 where: short stacking energy: -456.873 Base-Backbone interact. energy: -2.321 local terms energy: -451.376308 where: bonds (distance) C4'-P energy: -80.398 bonds (distance) P-C4' energy: -87.918 flat angles C4'-P-C4' energy: -95.326 flat angles P-C4'-P energy: -72.428 tors. eta vs tors. theta energy: -115.307 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1456.450777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.450777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.614503 (E_RNA) where: Base-Base interactions energy: -1026.393 where: short stacking energy: -414.924 Base-Backbone interact. energy: -4.396 local terms energy: -431.826021 where: bonds (distance) C4'-P energy: -70.743 bonds (distance) P-C4' energy: -91.513 flat angles C4'-P-C4' energy: -91.847 flat angles P-C4'-P energy: -65.385 tors. eta vs tors. theta energy: -112.338 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1324.181865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.181865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.236248 (E_RNA) where: Base-Base interactions energy: -932.572 where: short stacking energy: -376.703 Base-Backbone interact. energy: 2.910 local terms energy: -407.574470 where: bonds (distance) C4'-P energy: -63.465 bonds (distance) P-C4' energy: -100.140 flat angles C4'-P-C4' energy: -101.797 flat angles P-C4'-P energy: -57.082 tors. eta vs tors. theta energy: -85.091 Dist. restrs. and SS energy: 13.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1282.733639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.733639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.749480 (E_RNA) where: Base-Base interactions energy: -895.012 where: short stacking energy: -352.604 Base-Backbone interact. energy: 2.133 local terms energy: -392.869997 where: bonds (distance) C4'-P energy: -82.497 bonds (distance) P-C4' energy: -90.107 flat angles C4'-P-C4' energy: -73.952 flat angles P-C4'-P energy: -54.724 tors. eta vs tors. theta energy: -91.590 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1244.478732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.478732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.755009 (E_RNA) where: Base-Base interactions energy: -869.746 where: short stacking energy: -343.880 Base-Backbone interact. energy: -1.685 local terms energy: -384.324018 where: bonds (distance) C4'-P energy: -80.137 bonds (distance) P-C4' energy: -86.633 flat angles C4'-P-C4' energy: -92.862 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -80.271 Dist. restrs. and SS energy: 11.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1820.441582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.441582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.839729 (E_RNA) where: Base-Base interactions energy: -1276.062 where: short stacking energy: -534.579 Base-Backbone interact. energy: 0.668 local terms energy: -552.445997 where: bonds (distance) C4'-P energy: -102.800 bonds (distance) P-C4' energy: -102.485 flat angles C4'-P-C4' energy: -114.711 flat angles P-C4'-P energy: -76.927 tors. eta vs tors. theta energy: -155.523 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1822.369941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.369941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.039035 (E_RNA) where: Base-Base interactions energy: -1263.045 where: short stacking energy: -549.032 Base-Backbone interact. energy: -0.651 local terms energy: -560.342911 where: bonds (distance) C4'-P energy: -99.665 bonds (distance) P-C4' energy: -104.779 flat angles C4'-P-C4' energy: -119.601 flat angles P-C4'-P energy: -73.877 tors. eta vs tors. theta energy: -162.420 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1719.526668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.526668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.089015 (E_RNA) where: Base-Base interactions energy: -1199.677 where: short stacking energy: -512.962 Base-Backbone interact. energy: 1.845 local terms energy: -523.256293 where: bonds (distance) C4'-P energy: -93.938 bonds (distance) P-C4' energy: -105.885 flat angles C4'-P-C4' energy: -103.704 flat angles P-C4'-P energy: -74.407 tors. eta vs tors. theta energy: -145.322 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1618.141406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.141406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.733375 (E_RNA) where: Base-Base interactions energy: -1115.259 where: short stacking energy: -438.854 Base-Backbone interact. energy: -3.238 local terms energy: -501.235893 where: bonds (distance) C4'-P energy: -97.961 bonds (distance) P-C4' energy: -101.564 flat angles C4'-P-C4' energy: -100.482 flat angles P-C4'-P energy: -74.656 tors. eta vs tors. theta energy: -126.572 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1606.460478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.460478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.502700 (E_RNA) where: Base-Base interactions energy: -1155.990 where: short stacking energy: -460.690 Base-Backbone interact. energy: -1.589 local terms energy: -452.924428 where: bonds (distance) C4'-P energy: -88.944 bonds (distance) P-C4' energy: -75.677 flat angles C4'-P-C4' energy: -91.832 flat angles P-C4'-P energy: -65.689 tors. eta vs tors. theta energy: -130.782 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1561.618567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.618567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.215393 (E_RNA) where: Base-Base interactions energy: -1079.457 where: short stacking energy: -456.094 Base-Backbone interact. energy: -2.585 local terms energy: -483.173075 where: bonds (distance) C4'-P energy: -96.113 bonds (distance) P-C4' energy: -81.870 flat angles C4'-P-C4' energy: -110.925 flat angles P-C4'-P energy: -67.498 tors. eta vs tors. theta energy: -126.767 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1434.792883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.792883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.189396 (E_RNA) where: Base-Base interactions energy: -988.219 where: short stacking energy: -398.019 Base-Backbone interact. energy: -1.712 local terms energy: -451.258325 where: bonds (distance) C4'-P energy: -86.083 bonds (distance) P-C4' energy: -90.673 flat angles C4'-P-C4' energy: -107.543 flat angles P-C4'-P energy: -66.337 tors. eta vs tors. theta energy: -100.622 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1350.933730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.933730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.889497 (E_RNA) where: Base-Base interactions energy: -924.753 where: short stacking energy: -384.702 Base-Backbone interact. energy: -0.419 local terms energy: -440.718035 where: bonds (distance) C4'-P energy: -103.342 bonds (distance) P-C4' energy: -80.494 flat angles C4'-P-C4' energy: -102.116 flat angles P-C4'-P energy: -51.025 tors. eta vs tors. theta energy: -103.742 Dist. restrs. and SS energy: 14.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1284.791521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.791521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.023800 (E_RNA) where: Base-Base interactions energy: -882.425 where: short stacking energy: -366.050 Base-Backbone interact. energy: -3.879 local terms energy: -402.719513 where: bonds (distance) C4'-P energy: -79.014 bonds (distance) P-C4' energy: -86.864 flat angles C4'-P-C4' energy: -87.849 flat angles P-C4'-P energy: -61.620 tors. eta vs tors. theta energy: -87.373 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1142.443241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.443241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.043969 (E_RNA) where: Base-Base interactions energy: -809.374 where: short stacking energy: -328.860 Base-Backbone interact. energy: 4.333 local terms energy: -343.002276 where: bonds (distance) C4'-P energy: -75.204 bonds (distance) P-C4' energy: -67.008 flat angles C4'-P-C4' energy: -85.438 flat angles P-C4'-P energy: -56.336 tors. eta vs tors. theta energy: -59.017 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1828.300784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.300784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.199559 (E_RNA) where: Base-Base interactions energy: -1270.404 where: short stacking energy: -536.126 Base-Backbone interact. energy: -0.647 local terms energy: -564.147983 where: bonds (distance) C4'-P energy: -100.728 bonds (distance) P-C4' energy: -107.902 flat angles C4'-P-C4' energy: -116.372 flat angles P-C4'-P energy: -78.985 tors. eta vs tors. theta energy: -160.160 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1797.819615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.819615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.057942 (E_RNA) where: Base-Base interactions energy: -1257.904 where: short stacking energy: -535.999 Base-Backbone interact. energy: 4.878 local terms energy: -546.031358 where: bonds (distance) C4'-P energy: -99.492 bonds (distance) P-C4' energy: -103.601 flat angles C4'-P-C4' energy: -112.354 flat angles P-C4'-P energy: -76.288 tors. eta vs tors. theta energy: -154.296 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1712.121799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.121799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.746111 (E_RNA) where: Base-Base interactions energy: -1168.047 where: short stacking energy: -498.641 Base-Backbone interact. energy: -1.204 local terms energy: -544.495922 where: bonds (distance) C4'-P energy: -96.686 bonds (distance) P-C4' energy: -104.825 flat angles C4'-P-C4' energy: -109.809 flat angles P-C4'-P energy: -79.759 tors. eta vs tors. theta energy: -153.417 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1597.382537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.382537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.423787 (E_RNA) where: Base-Base interactions energy: -1113.761 where: short stacking energy: -464.812 Base-Backbone interact. energy: -1.344 local terms energy: -484.318710 where: bonds (distance) C4'-P energy: -89.585 bonds (distance) P-C4' energy: -98.178 flat angles C4'-P-C4' energy: -107.904 flat angles P-C4'-P energy: -67.381 tors. eta vs tors. theta energy: -121.271 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1586.659127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.659127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.928343 (E_RNA) where: Base-Base interactions energy: -1131.616 where: short stacking energy: -466.968 Base-Backbone interact. energy: 3.651 local terms energy: -462.963222 where: bonds (distance) C4'-P energy: -89.398 bonds (distance) P-C4' energy: -83.343 flat angles C4'-P-C4' energy: -104.381 flat angles P-C4'-P energy: -58.455 tors. eta vs tors. theta energy: -127.386 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1525.990540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.990540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.032218 (E_RNA) where: Base-Base interactions energy: -1069.506 where: short stacking energy: -456.086 Base-Backbone interact. energy: -2.647 local terms energy: -460.879501 where: bonds (distance) C4'-P energy: -85.744 bonds (distance) P-C4' energy: -79.600 flat angles C4'-P-C4' energy: -99.736 flat angles P-C4'-P energy: -71.309 tors. eta vs tors. theta energy: -124.490 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1501.707112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.707112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.243592 (E_RNA) where: Base-Base interactions energy: -1045.943 where: short stacking energy: -445.908 Base-Backbone interact. energy: 3.544 local terms energy: -463.844838 where: bonds (distance) C4'-P energy: -75.674 bonds (distance) P-C4' energy: -94.014 flat angles C4'-P-C4' energy: -104.775 flat angles P-C4'-P energy: -72.921 tors. eta vs tors. theta energy: -116.461 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1324.131267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.131267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.134965 (E_RNA) where: Base-Base interactions energy: -901.434 where: short stacking energy: -348.784 Base-Backbone interact. energy: -1.891 local terms energy: -431.809859 where: bonds (distance) C4'-P energy: -88.059 bonds (distance) P-C4' energy: -91.330 flat angles C4'-P-C4' energy: -87.324 flat angles P-C4'-P energy: -71.580 tors. eta vs tors. theta energy: -93.516 Dist. restrs. and SS energy: 11.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1277.551445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.551445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.315544 (E_RNA) where: Base-Base interactions energy: -900.411 where: short stacking energy: -355.867 Base-Backbone interact. energy: 1.940 local terms energy: -384.844399 where: bonds (distance) C4'-P energy: -79.517 bonds (distance) P-C4' energy: -87.952 flat angles C4'-P-C4' energy: -86.650 flat angles P-C4'-P energy: -52.243 tors. eta vs tors. theta energy: -78.482 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1178.100716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.100716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.785022 (E_RNA) where: Base-Base interactions energy: -833.343 where: short stacking energy: -335.208 Base-Backbone interact. energy: 0.760 local terms energy: -356.201727 where: bonds (distance) C4'-P energy: -78.546 bonds (distance) P-C4' energy: -73.466 flat angles C4'-P-C4' energy: -80.678 flat angles P-C4'-P energy: -56.986 tors. eta vs tors. theta energy: -66.526 Dist. restrs. and SS energy: 10.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1815.407394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.407394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.794416 (E_RNA) where: Base-Base interactions energy: -1267.297 where: short stacking energy: -547.959 Base-Backbone interact. energy: -0.055 local terms energy: -554.441864 where: bonds (distance) C4'-P energy: -100.477 bonds (distance) P-C4' energy: -103.537 flat angles C4'-P-C4' energy: -125.584 flat angles P-C4'-P energy: -70.296 tors. eta vs tors. theta energy: -154.548 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1804.287673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.287673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.409548 (E_RNA) where: Base-Base interactions energy: -1267.142 where: short stacking energy: -530.365 Base-Backbone interact. energy: 3.229 local terms energy: -542.496733 where: bonds (distance) C4'-P energy: -105.634 bonds (distance) P-C4' energy: -92.262 flat angles C4'-P-C4' energy: -121.054 flat angles P-C4'-P energy: -71.034 tors. eta vs tors. theta energy: -152.513 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1741.425867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.425867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.729118 (E_RNA) where: Base-Base interactions energy: -1204.626 where: short stacking energy: -509.806 Base-Backbone interact. energy: -3.075 local terms energy: -535.028153 where: bonds (distance) C4'-P energy: -91.784 bonds (distance) P-C4' energy: -97.600 flat angles C4'-P-C4' energy: -112.975 flat angles P-C4'-P energy: -85.628 tors. eta vs tors. theta energy: -147.041 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1607.927911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.927911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.345886 (E_RNA) where: Base-Base interactions energy: -1087.924 where: short stacking energy: -466.302 Base-Backbone interact. energy: -1.476 local terms energy: -520.945497 where: bonds (distance) C4'-P energy: -104.243 bonds (distance) P-C4' energy: -102.606 flat angles C4'-P-C4' energy: -108.823 flat angles P-C4'-P energy: -65.443 tors. eta vs tors. theta energy: -139.830 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1637.063070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.063070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.724384 (E_RNA) where: Base-Base interactions energy: -1156.109 where: short stacking energy: -452.629 Base-Backbone interact. energy: -2.097 local terms energy: -480.518153 where: bonds (distance) C4'-P energy: -82.373 bonds (distance) P-C4' energy: -97.019 flat angles C4'-P-C4' energy: -93.471 flat angles P-C4'-P energy: -67.765 tors. eta vs tors. theta energy: -139.890 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1501.236150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.236150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.995672 (E_RNA) where: Base-Base interactions energy: -1025.104 where: short stacking energy: -433.227 Base-Backbone interact. energy: -1.868 local terms energy: -479.023079 where: bonds (distance) C4'-P energy: -94.512 bonds (distance) P-C4' energy: -92.676 flat angles C4'-P-C4' energy: -105.260 flat angles P-C4'-P energy: -70.399 tors. eta vs tors. theta energy: -116.176 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1518.566315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.566315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.768942 (E_RNA) where: Base-Base interactions energy: -1089.109 where: short stacking energy: -438.595 Base-Backbone interact. energy: 3.724 local terms energy: -436.383617 where: bonds (distance) C4'-P energy: -71.847 bonds (distance) P-C4' energy: -95.705 flat angles C4'-P-C4' energy: -92.858 flat angles P-C4'-P energy: -58.528 tors. eta vs tors. theta energy: -117.445 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1374.079488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.079488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.921168 (E_RNA) where: Base-Base interactions energy: -956.565 where: short stacking energy: -387.531 Base-Backbone interact. energy: 1.989 local terms energy: -425.345586 where: bonds (distance) C4'-P energy: -87.498 bonds (distance) P-C4' energy: -84.811 flat angles C4'-P-C4' energy: -92.910 flat angles P-C4'-P energy: -51.764 tors. eta vs tors. theta energy: -108.362 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1284.178940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.178940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.410752 (E_RNA) where: Base-Base interactions energy: -880.354 where: short stacking energy: -335.498 Base-Backbone interact. energy: -2.461 local terms energy: -407.595680 where: bonds (distance) C4'-P energy: -104.883 bonds (distance) P-C4' energy: -98.560 flat angles C4'-P-C4' energy: -85.002 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -76.737 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1217.112999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.112999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.203051 (E_RNA) where: Base-Base interactions energy: -853.835 where: short stacking energy: -354.483 Base-Backbone interact. energy: -2.383 local terms energy: -370.984822 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -82.626 flat angles C4'-P-C4' energy: -88.673 flat angles P-C4'-P energy: -63.545 tors. eta vs tors. theta energy: -78.332 Dist. restrs. and SS energy: 10.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1818.310040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.310040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.608964 (E_RNA) where: Base-Base interactions energy: -1269.915 where: short stacking energy: -523.105 Base-Backbone interact. energy: 0.359 local terms energy: -555.053643 where: bonds (distance) C4'-P energy: -104.166 bonds (distance) P-C4' energy: -102.708 flat angles C4'-P-C4' energy: -122.743 flat angles P-C4'-P energy: -79.814 tors. eta vs tors. theta energy: -145.622 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1809.301244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.301244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.640965 (E_RNA) where: Base-Base interactions energy: -1270.072 where: short stacking energy: -534.457 Base-Backbone interact. energy: -0.945 local terms energy: -539.624128 where: bonds (distance) C4'-P energy: -100.375 bonds (distance) P-C4' energy: -96.385 flat angles C4'-P-C4' energy: -118.551 flat angles P-C4'-P energy: -73.483 tors. eta vs tors. theta energy: -150.831 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1731.527151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.527151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.819037 (E_RNA) where: Base-Base interactions energy: -1198.053 where: short stacking energy: -507.705 Base-Backbone interact. energy: -0.306 local terms energy: -534.460629 where: bonds (distance) C4'-P energy: -93.592 bonds (distance) P-C4' energy: -104.577 flat angles C4'-P-C4' energy: -111.463 flat angles P-C4'-P energy: -71.709 tors. eta vs tors. theta energy: -153.121 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1601.237316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.237316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.083953 (E_RNA) where: Base-Base interactions energy: -1090.762 where: short stacking energy: -441.467 Base-Backbone interact. energy: -4.258 local terms energy: -509.064263 where: bonds (distance) C4'-P energy: -104.609 bonds (distance) P-C4' energy: -102.909 flat angles C4'-P-C4' energy: -108.599 flat angles P-C4'-P energy: -68.642 tors. eta vs tors. theta energy: -124.305 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1608.097357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.097357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.815710 (E_RNA) where: Base-Base interactions energy: -1135.228 where: short stacking energy: -463.578 Base-Backbone interact. energy: 2.264 local terms energy: -478.851320 where: bonds (distance) C4'-P energy: -89.188 bonds (distance) P-C4' energy: -97.475 flat angles C4'-P-C4' energy: -108.543 flat angles P-C4'-P energy: -58.463 tors. eta vs tors. theta energy: -125.183 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1542.872787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.872787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.478751 (E_RNA) where: Base-Base interactions energy: -1084.782 where: short stacking energy: -438.837 Base-Backbone interact. energy: -0.114 local terms energy: -461.582400 where: bonds (distance) C4'-P energy: -79.935 bonds (distance) P-C4' energy: -89.848 flat angles C4'-P-C4' energy: -107.047 flat angles P-C4'-P energy: -67.381 tors. eta vs tors. theta energy: -117.372 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1552.328373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.328373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.605905 (E_RNA) where: Base-Base interactions energy: -1079.412 where: short stacking energy: -469.669 Base-Backbone interact. energy: 1.088 local terms energy: -476.281892 where: bonds (distance) C4'-P energy: -71.668 bonds (distance) P-C4' energy: -92.180 flat angles C4'-P-C4' energy: -104.281 flat angles P-C4'-P energy: -73.720 tors. eta vs tors. theta energy: -134.433 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1306.580758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.580758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.278786 (E_RNA) where: Base-Base interactions energy: -898.959 where: short stacking energy: -368.471 Base-Backbone interact. energy: -3.118 local terms energy: -411.201513 where: bonds (distance) C4'-P energy: -68.739 bonds (distance) P-C4' energy: -99.888 flat angles C4'-P-C4' energy: -84.254 flat angles P-C4'-P energy: -69.562 tors. eta vs tors. theta energy: -88.759 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1264.493709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.493709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.037954 (E_RNA) where: Base-Base interactions energy: -894.129 where: short stacking energy: -364.350 Base-Backbone interact. energy: 1.748 local terms energy: -384.657311 where: bonds (distance) C4'-P energy: -71.596 bonds (distance) P-C4' energy: -88.165 flat angles C4'-P-C4' energy: -79.200 flat angles P-C4'-P energy: -57.823 tors. eta vs tors. theta energy: -87.874 Dist. restrs. and SS energy: 12.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1226.640035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.640035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.549278 (E_RNA) where: Base-Base interactions energy: -841.876 where: short stacking energy: -318.169 Base-Backbone interact. energy: 1.493 local terms energy: -393.166870 where: bonds (distance) C4'-P energy: -90.220 bonds (distance) P-C4' energy: -85.321 flat angles C4'-P-C4' energy: -98.450 flat angles P-C4'-P energy: -55.084 tors. eta vs tors. theta energy: -64.093 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1831.026286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.026286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.697718 (E_RNA) where: Base-Base interactions energy: -1269.732 where: short stacking energy: -516.840 Base-Backbone interact. energy: -2.123 local terms energy: -560.843173 where: bonds (distance) C4'-P energy: -104.554 bonds (distance) P-C4' energy: -105.397 flat angles C4'-P-C4' energy: -121.833 flat angles P-C4'-P energy: -78.018 tors. eta vs tors. theta energy: -151.041 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1780.714331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.714331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.072458 (E_RNA) where: Base-Base interactions energy: -1246.568 where: short stacking energy: -539.386 Base-Backbone interact. energy: -3.893 local terms energy: -537.612032 where: bonds (distance) C4'-P energy: -90.026 bonds (distance) P-C4' energy: -111.440 flat angles C4'-P-C4' energy: -113.205 flat angles P-C4'-P energy: -74.858 tors. eta vs tors. theta energy: -148.083 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1716.809670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.809670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.118915 (E_RNA) where: Base-Base interactions energy: -1168.075 where: short stacking energy: -487.271 Base-Backbone interact. energy: 2.262 local terms energy: -552.306025 where: bonds (distance) C4'-P energy: -111.354 bonds (distance) P-C4' energy: -112.866 flat angles C4'-P-C4' energy: -104.932 flat angles P-C4'-P energy: -73.606 tors. eta vs tors. theta energy: -149.548 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1615.789525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.789525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.050168 (E_RNA) where: Base-Base interactions energy: -1108.556 where: short stacking energy: -461.028 Base-Backbone interact. energy: -0.583 local terms energy: -510.911453 where: bonds (distance) C4'-P energy: -94.627 bonds (distance) P-C4' energy: -101.578 flat angles C4'-P-C4' energy: -102.188 flat angles P-C4'-P energy: -74.620 tors. eta vs tors. theta energy: -137.899 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1621.753834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.753834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.170126 (E_RNA) where: Base-Base interactions energy: -1148.711 where: short stacking energy: -463.938 Base-Backbone interact. energy: -1.670 local terms energy: -473.788755 where: bonds (distance) C4'-P energy: -90.620 bonds (distance) P-C4' energy: -78.954 flat angles C4'-P-C4' energy: -107.657 flat angles P-C4'-P energy: -69.781 tors. eta vs tors. theta energy: -126.777 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1521.708513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.708513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.930044 (E_RNA) where: Base-Base interactions energy: -1037.240 where: short stacking energy: -436.317 Base-Backbone interact. energy: 0.212 local terms energy: -488.901890 where: bonds (distance) C4'-P energy: -87.743 bonds (distance) P-C4' energy: -83.831 flat angles C4'-P-C4' energy: -113.352 flat angles P-C4'-P energy: -81.770 tors. eta vs tors. theta energy: -122.205 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1484.942864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.942864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.878812 (E_RNA) where: Base-Base interactions energy: -1049.706 where: short stacking energy: -408.713 Base-Backbone interact. energy: -2.021 local terms energy: -435.151760 where: bonds (distance) C4'-P energy: -68.677 bonds (distance) P-C4' energy: -86.220 flat angles C4'-P-C4' energy: -98.413 flat angles P-C4'-P energy: -67.375 tors. eta vs tors. theta energy: -114.466 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1369.726104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.726104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.099938 (E_RNA) where: Base-Base interactions energy: -949.443 where: short stacking energy: -365.638 Base-Backbone interact. energy: 5.396 local terms energy: -434.053161 where: bonds (distance) C4'-P energy: -95.481 bonds (distance) P-C4' energy: -93.025 flat angles C4'-P-C4' energy: -90.466 flat angles P-C4'-P energy: -60.121 tors. eta vs tors. theta energy: -94.960 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1240.285650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.285650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.998466 (E_RNA) where: Base-Base interactions energy: -897.408 where: short stacking energy: -366.612 Base-Backbone interact. energy: 0.101 local terms energy: -353.691475 where: bonds (distance) C4'-P energy: -79.116 bonds (distance) P-C4' energy: -66.924 flat angles C4'-P-C4' energy: -86.170 flat angles P-C4'-P energy: -53.962 tors. eta vs tors. theta energy: -67.519 Dist. restrs. and SS energy: 10.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1224.680955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.680955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.977977 (E_RNA) where: Base-Base interactions energy: -848.000 where: short stacking energy: -330.486 Base-Backbone interact. energy: -2.759 local terms energy: -383.219371 where: bonds (distance) C4'-P energy: -81.088 bonds (distance) P-C4' energy: -73.423 flat angles C4'-P-C4' energy: -92.465 flat angles P-C4'-P energy: -47.497 tors. eta vs tors. theta energy: -88.746 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1861.967245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.967245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.684700 (E_RNA) where: Base-Base interactions energy: -1293.538 where: short stacking energy: -536.965 Base-Backbone interact. energy: 2.220 local terms energy: -571.366881 where: bonds (distance) C4'-P energy: -106.635 bonds (distance) P-C4' energy: -101.390 flat angles C4'-P-C4' energy: -122.434 flat angles P-C4'-P energy: -85.145 tors. eta vs tors. theta energy: -155.763 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1748.535454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.535454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.834883 (E_RNA) where: Base-Base interactions energy: -1225.780 where: short stacking energy: -519.834 Base-Backbone interact. energy: 6.377 local terms energy: -531.431999 where: bonds (distance) C4'-P energy: -88.459 bonds (distance) P-C4' energy: -90.561 flat angles C4'-P-C4' energy: -116.394 flat angles P-C4'-P energy: -74.970 tors. eta vs tors. theta energy: -161.048 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1754.499581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.499581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.586926 (E_RNA) where: Base-Base interactions energy: -1220.727 where: short stacking energy: -514.497 Base-Backbone interact. energy: -0.924 local terms energy: -539.936172 where: bonds (distance) C4'-P energy: -100.006 bonds (distance) P-C4' energy: -103.328 flat angles C4'-P-C4' energy: -111.622 flat angles P-C4'-P energy: -80.999 tors. eta vs tors. theta energy: -143.981 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1623.011704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.011704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.581212 (E_RNA) where: Base-Base interactions energy: -1133.313 where: short stacking energy: -464.442 Base-Backbone interact. energy: -2.464 local terms energy: -488.804941 where: bonds (distance) C4'-P energy: -97.579 bonds (distance) P-C4' energy: -83.100 flat angles C4'-P-C4' energy: -109.898 flat angles P-C4'-P energy: -71.509 tors. eta vs tors. theta energy: -126.720 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1614.259607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.259607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.882953 (E_RNA) where: Base-Base interactions energy: -1158.516 where: short stacking energy: -457.292 Base-Backbone interact. energy: 1.430 local terms energy: -460.797130 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -82.604 flat angles C4'-P-C4' energy: -96.565 flat angles P-C4'-P energy: -73.079 tors. eta vs tors. theta energy: -117.222 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1549.562083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.562083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.035974 (E_RNA) where: Base-Base interactions energy: -1079.474 where: short stacking energy: -457.172 Base-Backbone interact. energy: 2.161 local terms energy: -476.722473 where: bonds (distance) C4'-P energy: -89.975 bonds (distance) P-C4' energy: -87.771 flat angles C4'-P-C4' energy: -103.465 flat angles P-C4'-P energy: -74.411 tors. eta vs tors. theta energy: -121.100 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1499.762303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.762303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.602827 (E_RNA) where: Base-Base interactions energy: -1062.854 where: short stacking energy: -439.091 Base-Backbone interact. energy: -3.204 local terms energy: -439.544735 where: bonds (distance) C4'-P energy: -72.174 bonds (distance) P-C4' energy: -92.507 flat angles C4'-P-C4' energy: -96.198 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -119.197 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1363.276480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.276480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.060095 (E_RNA) where: Base-Base interactions energy: -948.946 where: short stacking energy: -393.295 Base-Backbone interact. energy: -3.341 local terms energy: -420.772565 where: bonds (distance) C4'-P energy: -89.565 bonds (distance) P-C4' energy: -67.793 flat angles C4'-P-C4' energy: -96.867 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -111.349 Dist. restrs. and SS energy: 9.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1225.087628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.087628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.536025 (E_RNA) where: Base-Base interactions energy: -838.362 where: short stacking energy: -324.142 Base-Backbone interact. energy: 10.582 local terms energy: -402.756210 where: bonds (distance) C4'-P energy: -83.046 bonds (distance) P-C4' energy: -91.925 flat angles C4'-P-C4' energy: -104.023 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -78.598 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1251.278093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.278093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.598002 (E_RNA) where: Base-Base interactions energy: -893.826 where: short stacking energy: -359.400 Base-Backbone interact. energy: 2.215 local terms energy: -361.987147 where: bonds (distance) C4'-P energy: -69.791 bonds (distance) P-C4' energy: -73.519 flat angles C4'-P-C4' energy: -79.069 flat angles P-C4'-P energy: -52.775 tors. eta vs tors. theta energy: -86.833 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1873.299835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.299835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.489155 (E_RNA) where: Base-Base interactions energy: -1327.440 where: short stacking energy: -554.202 Base-Backbone interact. energy: 11.080 local terms energy: -558.129016 where: bonds (distance) C4'-P energy: -110.055 bonds (distance) P-C4' energy: -96.466 flat angles C4'-P-C4' energy: -121.662 flat angles P-C4'-P energy: -73.470 tors. eta vs tors. theta energy: -156.476 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1762.727698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.727698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.508681 (E_RNA) where: Base-Base interactions energy: -1216.592 where: short stacking energy: -520.451 Base-Backbone interact. energy: -2.201 local terms energy: -544.715264 where: bonds (distance) C4'-P energy: -107.022 bonds (distance) P-C4' energy: -100.716 flat angles C4'-P-C4' energy: -117.709 flat angles P-C4'-P energy: -65.701 tors. eta vs tors. theta energy: -153.568 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1755.263055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.263055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.301052 (E_RNA) where: Base-Base interactions energy: -1220.226 where: short stacking energy: -519.540 Base-Backbone interact. energy: -2.428 local terms energy: -540.647312 where: bonds (distance) C4'-P energy: -91.977 bonds (distance) P-C4' energy: -102.279 flat angles C4'-P-C4' energy: -128.663 flat angles P-C4'-P energy: -67.332 tors. eta vs tors. theta energy: -150.397 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1617.581954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.581954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.172846 (E_RNA) where: Base-Base interactions energy: -1127.800 where: short stacking energy: -464.785 Base-Backbone interact. energy: -4.157 local terms energy: -487.215361 where: bonds (distance) C4'-P energy: -95.102 bonds (distance) P-C4' energy: -85.199 flat angles C4'-P-C4' energy: -107.887 flat angles P-C4'-P energy: -74.274 tors. eta vs tors. theta energy: -124.753 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1668.646726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.646726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.728901 (E_RNA) where: Base-Base interactions energy: -1152.143 where: short stacking energy: -459.296 Base-Backbone interact. energy: 1.756 local terms energy: -520.341940 where: bonds (distance) C4'-P energy: -87.287 bonds (distance) P-C4' energy: -111.996 flat angles C4'-P-C4' energy: -103.551 flat angles P-C4'-P energy: -82.988 tors. eta vs tors. theta energy: -134.520 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1594.997843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.997843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.943804 (E_RNA) where: Base-Base interactions energy: -1123.480 where: short stacking energy: -455.277 Base-Backbone interact. energy: -2.616 local terms energy: -469.848045 where: bonds (distance) C4'-P energy: -81.467 bonds (distance) P-C4' energy: -82.849 flat angles C4'-P-C4' energy: -98.831 flat angles P-C4'-P energy: -70.541 tors. eta vs tors. theta energy: -136.160 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1434.536517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.536517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.591100 (E_RNA) where: Base-Base interactions energy: -1023.876 where: short stacking energy: -440.133 Base-Backbone interact. energy: 1.948 local terms energy: -421.663378 where: bonds (distance) C4'-P energy: -66.434 bonds (distance) P-C4' energy: -81.357 flat angles C4'-P-C4' energy: -98.286 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -122.218 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1403.666088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.666088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.601378 (E_RNA) where: Base-Base interactions energy: -964.401 where: short stacking energy: -404.122 Base-Backbone interact. energy: -0.372 local terms energy: -443.828035 where: bonds (distance) C4'-P energy: -84.000 bonds (distance) P-C4' energy: -88.362 flat angles C4'-P-C4' energy: -99.241 flat angles P-C4'-P energy: -60.132 tors. eta vs tors. theta energy: -112.094 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1337.028133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.028133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.880575 (E_RNA) where: Base-Base interactions energy: -948.467 where: short stacking energy: -398.025 Base-Backbone interact. energy: -0.686 local terms energy: -391.727542 where: bonds (distance) C4'-P energy: -71.637 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -88.649 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -105.927 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1217.594768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.594768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.200853 (E_RNA) where: Base-Base interactions energy: -839.940 where: short stacking energy: -323.948 Base-Backbone interact. energy: 0.592 local terms energy: -380.852814 where: bonds (distance) C4'-P energy: -87.858 bonds (distance) P-C4' energy: -78.878 flat angles C4'-P-C4' energy: -90.332 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -84.362 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1890.036270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.036270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.217332 (E_RNA) where: Base-Base interactions energy: -1322.633 where: short stacking energy: -558.800 Base-Backbone interact. energy: 1.090 local terms energy: -569.674705 where: bonds (distance) C4'-P energy: -107.823 bonds (distance) P-C4' energy: -100.392 flat angles C4'-P-C4' energy: -127.166 flat angles P-C4'-P energy: -73.369 tors. eta vs tors. theta energy: -160.924 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1774.696556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.696556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.637288 (E_RNA) where: Base-Base interactions energy: -1228.709 where: short stacking energy: -521.111 Base-Backbone interact. energy: -3.243 local terms energy: -549.685041 where: bonds (distance) C4'-P energy: -92.263 bonds (distance) P-C4' energy: -115.695 flat angles C4'-P-C4' energy: -115.534 flat angles P-C4'-P energy: -77.610 tors. eta vs tors. theta energy: -148.583 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1712.900294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.900294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.933168 (E_RNA) where: Base-Base interactions energy: -1210.471 where: short stacking energy: -501.861 Base-Backbone interact. energy: -1.727 local terms energy: -501.735757 where: bonds (distance) C4'-P energy: -91.161 bonds (distance) P-C4' energy: -100.387 flat angles C4'-P-C4' energy: -106.360 flat angles P-C4'-P energy: -68.817 tors. eta vs tors. theta energy: -135.010 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1634.643329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.643329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.364850 (E_RNA) where: Base-Base interactions energy: -1157.749 where: short stacking energy: -473.425 Base-Backbone interact. energy: 0.284 local terms energy: -482.899526 where: bonds (distance) C4'-P energy: -82.390 bonds (distance) P-C4' energy: -102.863 flat angles C4'-P-C4' energy: -106.011 flat angles P-C4'-P energy: -61.105 tors. eta vs tors. theta energy: -130.530 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1575.011831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.011831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.577447 (E_RNA) where: Base-Base interactions energy: -1076.218 where: short stacking energy: -438.673 Base-Backbone interact. energy: -3.148 local terms energy: -500.211157 where: bonds (distance) C4'-P energy: -88.111 bonds (distance) P-C4' energy: -95.073 flat angles C4'-P-C4' energy: -114.814 flat angles P-C4'-P energy: -70.842 tors. eta vs tors. theta energy: -131.371 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1527.865008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.865008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.786498 (E_RNA) where: Base-Base interactions energy: -1052.253 where: short stacking energy: -433.399 Base-Backbone interact. energy: -1.693 local terms energy: -474.840765 where: bonds (distance) C4'-P energy: -81.846 bonds (distance) P-C4' energy: -92.029 flat angles C4'-P-C4' energy: -96.780 flat angles P-C4'-P energy: -72.805 tors. eta vs tors. theta energy: -131.381 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1451.153885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.153885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.650652 (E_RNA) where: Base-Base interactions energy: -997.501 where: short stacking energy: -418.557 Base-Backbone interact. energy: 0.459 local terms energy: -467.609263 where: bonds (distance) C4'-P energy: -79.385 bonds (distance) P-C4' energy: -104.128 flat angles C4'-P-C4' energy: -104.345 flat angles P-C4'-P energy: -65.364 tors. eta vs tors. theta energy: -114.388 Dist. restrs. and SS energy: 13.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1387.309345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.309345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.665941 (E_RNA) where: Base-Base interactions energy: -967.806 where: short stacking energy: -384.568 Base-Backbone interact. energy: 2.307 local terms energy: -432.166944 where: bonds (distance) C4'-P energy: -78.860 bonds (distance) P-C4' energy: -91.278 flat angles C4'-P-C4' energy: -102.675 flat angles P-C4'-P energy: -57.459 tors. eta vs tors. theta energy: -101.895 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1286.374975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.374975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.344685 (E_RNA) where: Base-Base interactions energy: -902.765 where: short stacking energy: -364.662 Base-Backbone interact. energy: -3.754 local terms energy: -384.825819 where: bonds (distance) C4'-P energy: -72.275 bonds (distance) P-C4' energy: -81.404 flat angles C4'-P-C4' energy: -91.814 flat angles P-C4'-P energy: -49.937 tors. eta vs tors. theta energy: -89.397 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1239.511675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.511675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.120063 (E_RNA) where: Base-Base interactions energy: -867.034 where: short stacking energy: -355.144 Base-Backbone interact. energy: 1.549 local terms energy: -378.635419 where: bonds (distance) C4'-P energy: -81.067 bonds (distance) P-C4' energy: -81.286 flat angles C4'-P-C4' energy: -82.666 flat angles P-C4'-P energy: -57.393 tors. eta vs tors. theta energy: -76.224 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1874.642272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.642272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.855999 (E_RNA) where: Base-Base interactions energy: -1319.422 where: short stacking energy: -553.721 Base-Backbone interact. energy: 1.772 local terms energy: -558.206255 where: bonds (distance) C4'-P energy: -90.768 bonds (distance) P-C4' energy: -98.222 flat angles C4'-P-C4' energy: -120.667 flat angles P-C4'-P energy: -79.423 tors. eta vs tors. theta energy: -169.126 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1776.272195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.272195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.946700 (E_RNA) where: Base-Base interactions energy: -1238.385 where: short stacking energy: -524.599 Base-Backbone interact. energy: 0.967 local terms energy: -546.528975 where: bonds (distance) C4'-P energy: -100.179 bonds (distance) P-C4' energy: -104.026 flat angles C4'-P-C4' energy: -118.460 flat angles P-C4'-P energy: -77.964 tors. eta vs tors. theta energy: -145.900 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1721.200254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.200254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.331310 (E_RNA) where: Base-Base interactions energy: -1199.208 where: short stacking energy: -511.665 Base-Backbone interact. energy: 0.254 local terms energy: -523.377931 where: bonds (distance) C4'-P energy: -88.014 bonds (distance) P-C4' energy: -109.495 flat angles C4'-P-C4' energy: -111.971 flat angles P-C4'-P energy: -66.281 tors. eta vs tors. theta energy: -147.616 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1673.324080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.324080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.544604 (E_RNA) where: Base-Base interactions energy: -1166.795 where: short stacking energy: -473.701 Base-Backbone interact. energy: -1.454 local terms energy: -512.295511 where: bonds (distance) C4'-P energy: -101.812 bonds (distance) P-C4' energy: -98.188 flat angles C4'-P-C4' energy: -107.824 flat angles P-C4'-P energy: -78.139 tors. eta vs tors. theta energy: -126.333 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1554.360809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.360809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.714492 (E_RNA) where: Base-Base interactions energy: -1081.207 where: short stacking energy: -437.242 Base-Backbone interact. energy: 5.479 local terms energy: -479.986923 where: bonds (distance) C4'-P energy: -98.834 bonds (distance) P-C4' energy: -94.024 flat angles C4'-P-C4' energy: -111.125 flat angles P-C4'-P energy: -56.780 tors. eta vs tors. theta energy: -119.223 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1533.993221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.993221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.011755 (E_RNA) where: Base-Base interactions energy: -1036.549 where: short stacking energy: -417.578 Base-Backbone interact. energy: -1.673 local terms energy: -497.789526 where: bonds (distance) C4'-P energy: -100.546 bonds (distance) P-C4' energy: -83.398 flat angles C4'-P-C4' energy: -115.533 flat angles P-C4'-P energy: -71.028 tors. eta vs tors. theta energy: -127.285 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1447.468000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.468000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.791703 (E_RNA) where: Base-Base interactions energy: -964.095 where: short stacking energy: -404.185 Base-Backbone interact. energy: 1.079 local terms energy: -489.776444 where: bonds (distance) C4'-P energy: -100.533 bonds (distance) P-C4' energy: -95.258 flat angles C4'-P-C4' energy: -90.884 flat angles P-C4'-P energy: -76.419 tors. eta vs tors. theta energy: -126.682 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1378.425790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.425790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.465081 (E_RNA) where: Base-Base interactions energy: -950.396 where: short stacking energy: -380.608 Base-Backbone interact. energy: 1.175 local terms energy: -436.244252 where: bonds (distance) C4'-P energy: -79.608 bonds (distance) P-C4' energy: -93.891 flat angles C4'-P-C4' energy: -112.624 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -108.822 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1317.571045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.571045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.773474 (E_RNA) where: Base-Base interactions energy: -947.059 where: short stacking energy: -393.551 Base-Backbone interact. energy: -0.823 local terms energy: -374.891947 where: bonds (distance) C4'-P energy: -68.703 bonds (distance) P-C4' energy: -65.792 flat angles C4'-P-C4' energy: -91.532 flat angles P-C4'-P energy: -47.815 tors. eta vs tors. theta energy: -101.050 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1156.207342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.207342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.577292 (E_RNA) where: Base-Base interactions energy: -824.265 where: short stacking energy: -333.966 Base-Backbone interact. energy: 5.023 local terms energy: -345.334932 where: bonds (distance) C4'-P energy: -70.204 bonds (distance) P-C4' energy: -87.862 flat angles C4'-P-C4' energy: -65.769 flat angles P-C4'-P energy: -50.596 tors. eta vs tors. theta energy: -70.904 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1829.224556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.224556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.629930 (E_RNA) where: Base-Base interactions energy: -1270.092 where: short stacking energy: -518.838 Base-Backbone interact. energy: -0.790 local terms energy: -559.748252 where: bonds (distance) C4'-P energy: -103.249 bonds (distance) P-C4' energy: -105.436 flat angles C4'-P-C4' energy: -122.688 flat angles P-C4'-P energy: -67.861 tors. eta vs tors. theta energy: -160.515 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1784.558434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.558434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.134306 (E_RNA) where: Base-Base interactions energy: -1228.984 where: short stacking energy: -506.386 Base-Backbone interact. energy: -2.354 local terms energy: -560.796098 where: bonds (distance) C4'-P energy: -101.731 bonds (distance) P-C4' energy: -111.182 flat angles C4'-P-C4' energy: -112.742 flat angles P-C4'-P energy: -84.051 tors. eta vs tors. theta energy: -151.090 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1747.536999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.536999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.929423 (E_RNA) where: Base-Base interactions energy: -1206.563 where: short stacking energy: -510.758 Base-Backbone interact. energy: 4.365 local terms energy: -546.731310 where: bonds (distance) C4'-P energy: -99.255 bonds (distance) P-C4' energy: -103.680 flat angles C4'-P-C4' energy: -114.825 flat angles P-C4'-P energy: -83.711 tors. eta vs tors. theta energy: -145.260 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1675.786710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.786710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.623974 (E_RNA) where: Base-Base interactions energy: -1133.320 where: short stacking energy: -474.972 Base-Backbone interact. energy: -2.506 local terms energy: -542.798553 where: bonds (distance) C4'-P energy: -102.290 bonds (distance) P-C4' energy: -109.688 flat angles C4'-P-C4' energy: -115.734 flat angles P-C4'-P energy: -74.633 tors. eta vs tors. theta energy: -140.453 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1547.720983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.720983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.797670 (E_RNA) where: Base-Base interactions energy: -1080.668 where: short stacking energy: -449.273 Base-Backbone interact. energy: -2.303 local terms energy: -466.826227 where: bonds (distance) C4'-P energy: -91.258 bonds (distance) P-C4' energy: -77.486 flat angles C4'-P-C4' energy: -92.796 flat angles P-C4'-P energy: -79.144 tors. eta vs tors. theta energy: -126.142 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1512.848268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.848268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.531862 (E_RNA) where: Base-Base interactions energy: -1056.312 where: short stacking energy: -425.194 Base-Backbone interact. energy: -2.432 local terms energy: -456.788459 where: bonds (distance) C4'-P energy: -92.704 bonds (distance) P-C4' energy: -83.815 flat angles C4'-P-C4' energy: -99.840 flat angles P-C4'-P energy: -67.991 tors. eta vs tors. theta energy: -112.439 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1449.339157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.339157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.404323 (E_RNA) where: Base-Base interactions energy: -996.544 where: short stacking energy: -403.463 Base-Backbone interact. energy: -2.956 local terms energy: -455.903951 where: bonds (distance) C4'-P energy: -76.992 bonds (distance) P-C4' energy: -82.241 flat angles C4'-P-C4' energy: -104.060 flat angles P-C4'-P energy: -72.101 tors. eta vs tors. theta energy: -120.510 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1403.746391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.746391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.896824 (E_RNA) where: Base-Base interactions energy: -960.883 where: short stacking energy: -401.537 Base-Backbone interact. energy: -1.113 local terms energy: -450.901635 where: bonds (distance) C4'-P energy: -93.634 bonds (distance) P-C4' energy: -95.281 flat angles C4'-P-C4' energy: -85.758 flat angles P-C4'-P energy: -59.128 tors. eta vs tors. theta energy: -117.100 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1311.060355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.060355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.466395 (E_RNA) where: Base-Base interactions energy: -929.971 where: short stacking energy: -364.219 Base-Backbone interact. energy: 2.792 local terms energy: -389.287619 where: bonds (distance) C4'-P energy: -84.583 bonds (distance) P-C4' energy: -67.272 flat angles C4'-P-C4' energy: -82.865 flat angles P-C4'-P energy: -65.329 tors. eta vs tors. theta energy: -89.239 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1183.439509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.439509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.666896 (E_RNA) where: Base-Base interactions energy: -802.471 where: short stacking energy: -307.387 Base-Backbone interact. energy: 2.119 local terms energy: -387.314794 where: bonds (distance) C4'-P energy: -72.336 bonds (distance) P-C4' energy: -94.200 flat angles C4'-P-C4' energy: -87.560 flat angles P-C4'-P energy: -66.048 tors. eta vs tors. theta energy: -67.170 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1815.663266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.663266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.091284 (E_RNA) where: Base-Base interactions energy: -1277.468 where: short stacking energy: -520.977 Base-Backbone interact. energy: 1.257 local terms energy: -546.881071 where: bonds (distance) C4'-P energy: -103.143 bonds (distance) P-C4' energy: -103.259 flat angles C4'-P-C4' energy: -116.048 flat angles P-C4'-P energy: -75.187 tors. eta vs tors. theta energy: -149.244 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1788.602046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.602046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.873962 (E_RNA) where: Base-Base interactions energy: -1246.164 where: short stacking energy: -535.175 Base-Backbone interact. energy: 2.954 local terms energy: -546.663928 where: bonds (distance) C4'-P energy: -110.903 bonds (distance) P-C4' energy: -106.436 flat angles C4'-P-C4' energy: -118.821 flat angles P-C4'-P energy: -53.658 tors. eta vs tors. theta energy: -156.847 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1765.263356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.263356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.876259 (E_RNA) where: Base-Base interactions energy: -1231.866 where: short stacking energy: -512.020 Base-Backbone interact. energy: -0.980 local terms energy: -533.029467 where: bonds (distance) C4'-P energy: -102.125 bonds (distance) P-C4' energy: -91.118 flat angles C4'-P-C4' energy: -122.947 flat angles P-C4'-P energy: -71.715 tors. eta vs tors. theta energy: -145.125 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1658.929604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.929604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.288882 (E_RNA) where: Base-Base interactions energy: -1156.894 where: short stacking energy: -462.862 Base-Backbone interact. energy: -2.390 local terms energy: -503.004895 where: bonds (distance) C4'-P energy: -89.955 bonds (distance) P-C4' energy: -101.330 flat angles C4'-P-C4' energy: -112.742 flat angles P-C4'-P energy: -60.679 tors. eta vs tors. theta energy: -138.300 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1567.545496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.545496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.972318 (E_RNA) where: Base-Base interactions energy: -1092.822 where: short stacking energy: -452.683 Base-Backbone interact. energy: -0.517 local terms energy: -475.633198 where: bonds (distance) C4'-P energy: -83.581 bonds (distance) P-C4' energy: -88.198 flat angles C4'-P-C4' energy: -112.873 flat angles P-C4'-P energy: -69.055 tors. eta vs tors. theta energy: -121.926 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1544.653683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.653683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.673142 (E_RNA) where: Base-Base interactions energy: -1063.746 where: short stacking energy: -419.969 Base-Backbone interact. energy: -3.944 local terms energy: -478.983287 where: bonds (distance) C4'-P energy: -89.749 bonds (distance) P-C4' energy: -97.492 flat angles C4'-P-C4' energy: -111.540 flat angles P-C4'-P energy: -63.988 tors. eta vs tors. theta energy: -116.215 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1404.755866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.755866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.621896 (E_RNA) where: Base-Base interactions energy: -956.384 where: short stacking energy: -376.532 Base-Backbone interact. energy: -1.930 local terms energy: -450.307590 where: bonds (distance) C4'-P energy: -90.355 bonds (distance) P-C4' energy: -92.625 flat angles C4'-P-C4' energy: -95.377 flat angles P-C4'-P energy: -66.252 tors. eta vs tors. theta energy: -105.700 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1416.808314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.808314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.131288 (E_RNA) where: Base-Base interactions energy: -969.212 where: short stacking energy: -398.464 Base-Backbone interact. energy: 1.328 local terms energy: -458.247571 where: bonds (distance) C4'-P energy: -91.560 bonds (distance) P-C4' energy: -87.524 flat angles C4'-P-C4' energy: -90.560 flat angles P-C4'-P energy: -70.366 tors. eta vs tors. theta energy: -118.237 Dist. restrs. and SS energy: 9.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1301.306373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.306373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.263913 (E_RNA) where: Base-Base interactions energy: -897.392 where: short stacking energy: -376.019 Base-Backbone interact. energy: -1.487 local terms energy: -411.384926 where: bonds (distance) C4'-P energy: -81.396 bonds (distance) P-C4' energy: -98.923 flat angles C4'-P-C4' energy: -85.682 flat angles P-C4'-P energy: -48.995 tors. eta vs tors. theta energy: -96.389 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1220.113491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.113491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.948987 (E_RNA) where: Base-Base interactions energy: -853.340 where: short stacking energy: -343.340 Base-Backbone interact. energy: 1.612 local terms energy: -372.220610 where: bonds (distance) C4'-P energy: -79.870 bonds (distance) P-C4' energy: -77.859 flat angles C4'-P-C4' energy: -68.342 flat angles P-C4'-P energy: -60.837 tors. eta vs tors. theta energy: -85.312 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1834.988286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.988286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.042688 (E_RNA) where: Base-Base interactions energy: -1294.239 where: short stacking energy: -531.159 Base-Backbone interact. energy: -0.526 local terms energy: -548.277478 where: bonds (distance) C4'-P energy: -103.652 bonds (distance) P-C4' energy: -105.705 flat angles C4'-P-C4' energy: -105.094 flat angles P-C4'-P energy: -83.476 tors. eta vs tors. theta energy: -150.349 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1776.658763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.658763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.500672 (E_RNA) where: Base-Base interactions energy: -1226.004 where: short stacking energy: -505.385 Base-Backbone interact. energy: -1.317 local terms energy: -551.179658 where: bonds (distance) C4'-P energy: -106.085 bonds (distance) P-C4' energy: -87.347 flat angles C4'-P-C4' energy: -122.325 flat angles P-C4'-P energy: -84.854 tors. eta vs tors. theta energy: -150.569 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1767.440866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.440866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.295080 (E_RNA) where: Base-Base interactions energy: -1225.353 where: short stacking energy: -521.150 Base-Backbone interact. energy: 0.390 local terms energy: -544.331961 where: bonds (distance) C4'-P energy: -109.106 bonds (distance) P-C4' energy: -95.452 flat angles C4'-P-C4' energy: -114.453 flat angles P-C4'-P energy: -69.751 tors. eta vs tors. theta energy: -155.570 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1670.313436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.313436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.420632 (E_RNA) where: Base-Base interactions energy: -1153.384 where: short stacking energy: -474.117 Base-Backbone interact. energy: 1.642 local terms energy: -521.678183 where: bonds (distance) C4'-P energy: -102.336 bonds (distance) P-C4' energy: -98.806 flat angles C4'-P-C4' energy: -112.039 flat angles P-C4'-P energy: -72.690 tors. eta vs tors. theta energy: -135.806 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1581.349170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.349170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.254337 (E_RNA) where: Base-Base interactions energy: -1090.671 where: short stacking energy: -447.489 Base-Backbone interact. energy: -2.219 local terms energy: -490.363743 where: bonds (distance) C4'-P energy: -95.907 bonds (distance) P-C4' energy: -91.229 flat angles C4'-P-C4' energy: -106.634 flat angles P-C4'-P energy: -73.570 tors. eta vs tors. theta energy: -123.024 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1503.800642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.800642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.344411 (E_RNA) where: Base-Base interactions energy: -1063.283 where: short stacking energy: -443.200 Base-Backbone interact. energy: -2.108 local terms energy: -441.952857 where: bonds (distance) C4'-P energy: -88.271 bonds (distance) P-C4' energy: -86.139 flat angles C4'-P-C4' energy: -90.275 flat angles P-C4'-P energy: -60.997 tors. eta vs tors. theta energy: -116.271 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1454.432324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.432324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.242669 (E_RNA) where: Base-Base interactions energy: -1014.744 where: short stacking energy: -406.654 Base-Backbone interact. energy: -2.456 local terms energy: -441.042360 where: bonds (distance) C4'-P energy: -94.432 bonds (distance) P-C4' energy: -95.449 flat angles C4'-P-C4' energy: -72.302 flat angles P-C4'-P energy: -66.384 tors. eta vs tors. theta energy: -112.476 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1429.940527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.940527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.692241 (E_RNA) where: Base-Base interactions energy: -980.169 where: short stacking energy: -381.107 Base-Backbone interact. energy: -1.279 local terms energy: -455.243984 where: bonds (distance) C4'-P energy: -85.927 bonds (distance) P-C4' energy: -86.704 flat angles C4'-P-C4' energy: -99.280 flat angles P-C4'-P energy: -72.328 tors. eta vs tors. theta energy: -111.006 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1322.439661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.439661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.262281 (E_RNA) where: Base-Base interactions energy: -909.337 where: short stacking energy: -373.062 Base-Backbone interact. energy: -4.366 local terms energy: -411.559258 where: bonds (distance) C4'-P energy: -77.860 bonds (distance) P-C4' energy: -87.815 flat angles C4'-P-C4' energy: -90.582 flat angles P-C4'-P energy: -56.214 tors. eta vs tors. theta energy: -99.088 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1203.597553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.597553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.548416 (E_RNA) where: Base-Base interactions energy: -823.960 where: short stacking energy: -320.072 Base-Backbone interact. energy: 9.638 local terms energy: -397.226943 where: bonds (distance) C4'-P energy: -87.292 bonds (distance) P-C4' energy: -90.707 flat angles C4'-P-C4' energy: -91.584 flat angles P-C4'-P energy: -48.757 tors. eta vs tors. theta energy: -78.888 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1860.111845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.111845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.391167 (E_RNA) where: Base-Base interactions energy: -1294.159 where: short stacking energy: -544.208 Base-Backbone interact. energy: 0.496 local terms energy: -573.728653 where: bonds (distance) C4'-P energy: -100.785 bonds (distance) P-C4' energy: -113.167 flat angles C4'-P-C4' energy: -124.662 flat angles P-C4'-P energy: -81.528 tors. eta vs tors. theta energy: -153.587 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1763.575187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.575187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.162129 (E_RNA) where: Base-Base interactions energy: -1199.977 where: short stacking energy: -513.476 Base-Backbone interact. energy: -2.656 local terms energy: -562.529386 where: bonds (distance) C4'-P energy: -106.517 bonds (distance) P-C4' energy: -105.596 flat angles C4'-P-C4' energy: -111.356 flat angles P-C4'-P energy: -73.633 tors. eta vs tors. theta energy: -165.427 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1742.260517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.260517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.828514 (E_RNA) where: Base-Base interactions energy: -1219.625 where: short stacking energy: -493.491 Base-Backbone interact. energy: 4.979 local terms energy: -529.182201 where: bonds (distance) C4'-P energy: -91.733 bonds (distance) P-C4' energy: -99.591 flat angles C4'-P-C4' energy: -127.583 flat angles P-C4'-P energy: -70.342 tors. eta vs tors. theta energy: -139.933 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1689.634582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.634582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.384618 (E_RNA) where: Base-Base interactions energy: -1181.719 where: short stacking energy: -463.937 Base-Backbone interact. energy: 0.698 local terms energy: -511.364290 where: bonds (distance) C4'-P energy: -105.432 bonds (distance) P-C4' energy: -94.256 flat angles C4'-P-C4' energy: -112.080 flat angles P-C4'-P energy: -61.612 tors. eta vs tors. theta energy: -137.984 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1559.814300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.814300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.604525 (E_RNA) where: Base-Base interactions energy: -1059.968 where: short stacking energy: -422.928 Base-Backbone interact. energy: -1.315 local terms energy: -499.321493 where: bonds (distance) C4'-P energy: -90.920 bonds (distance) P-C4' energy: -103.311 flat angles C4'-P-C4' energy: -106.530 flat angles P-C4'-P energy: -75.883 tors. eta vs tors. theta energy: -122.677 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1527.932630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.932630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.121646 (E_RNA) where: Base-Base interactions energy: -1053.245 where: short stacking energy: -429.836 Base-Backbone interact. energy: -3.183 local terms energy: -474.693952 where: bonds (distance) C4'-P energy: -95.886 bonds (distance) P-C4' energy: -97.365 flat angles C4'-P-C4' energy: -107.750 flat angles P-C4'-P energy: -62.248 tors. eta vs tors. theta energy: -111.446 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1426.563831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.563831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.184179 (E_RNA) where: Base-Base interactions energy: -972.984 where: short stacking energy: -406.720 Base-Backbone interact. energy: -5.188 local terms energy: -456.011918 where: bonds (distance) C4'-P energy: -93.728 bonds (distance) P-C4' energy: -88.956 flat angles C4'-P-C4' energy: -98.097 flat angles P-C4'-P energy: -68.932 tors. eta vs tors. theta energy: -106.299 Dist. restrs. and SS energy: 7.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1354.514894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.514894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.375424 (E_RNA) where: Base-Base interactions energy: -951.184 where: short stacking energy: -368.933 Base-Backbone interact. energy: 1.702 local terms energy: -414.893023 where: bonds (distance) C4'-P energy: -75.488 bonds (distance) P-C4' energy: -85.481 flat angles C4'-P-C4' energy: -90.388 flat angles P-C4'-P energy: -57.374 tors. eta vs tors. theta energy: -106.162 Dist. restrs. and SS energy: 9.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1325.161559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.161559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.852003 (E_RNA) where: Base-Base interactions energy: -911.540 where: short stacking energy: -382.281 Base-Backbone interact. energy: -2.256 local terms energy: -414.055516 where: bonds (distance) C4'-P energy: -85.837 bonds (distance) P-C4' energy: -85.026 flat angles C4'-P-C4' energy: -91.845 flat angles P-C4'-P energy: -61.665 tors. eta vs tors. theta energy: -89.683 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1228.655599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.655599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.638135 (E_RNA) where: Base-Base interactions energy: -867.915 where: short stacking energy: -353.195 Base-Backbone interact. energy: -2.941 local terms energy: -368.782410 where: bonds (distance) C4'-P energy: -73.057 bonds (distance) P-C4' energy: -80.577 flat angles C4'-P-C4' energy: -83.984 flat angles P-C4'-P energy: -55.200 tors. eta vs tors. theta energy: -75.964 Dist. restrs. and SS energy: 10.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1862.509251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.509251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.342289 (E_RNA) where: Base-Base interactions energy: -1301.513 where: short stacking energy: -554.879 Base-Backbone interact. energy: -4.025 local terms energy: -564.804147 where: bonds (distance) C4'-P energy: -99.520 bonds (distance) P-C4' energy: -87.678 flat angles C4'-P-C4' energy: -122.864 flat angles P-C4'-P energy: -91.732 tors. eta vs tors. theta energy: -163.010 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1766.873792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.873792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.719893 (E_RNA) where: Base-Base interactions energy: -1221.925 where: short stacking energy: -524.874 Base-Backbone interact. energy: -2.761 local terms energy: -543.034069 where: bonds (distance) C4'-P energy: -89.311 bonds (distance) P-C4' energy: -105.478 flat angles C4'-P-C4' energy: -114.863 flat angles P-C4'-P energy: -66.218 tors. eta vs tors. theta energy: -167.165 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1779.639571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.639571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.538153 (E_RNA) where: Base-Base interactions energy: -1238.490 where: short stacking energy: -513.318 Base-Backbone interact. energy: 0.017 local terms energy: -542.065010 where: bonds (distance) C4'-P energy: -94.590 bonds (distance) P-C4' energy: -97.705 flat angles C4'-P-C4' energy: -124.326 flat angles P-C4'-P energy: -73.431 tors. eta vs tors. theta energy: -152.014 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1665.422939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.422939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.293222 (E_RNA) where: Base-Base interactions energy: -1181.216 where: short stacking energy: -483.626 Base-Backbone interact. energy: 0.957 local terms energy: -488.033723 where: bonds (distance) C4'-P energy: -83.045 bonds (distance) P-C4' energy: -81.852 flat angles C4'-P-C4' energy: -109.559 flat angles P-C4'-P energy: -67.952 tors. eta vs tors. theta energy: -145.625 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1570.670014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.670014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.033985 (E_RNA) where: Base-Base interactions energy: -1106.025 where: short stacking energy: -465.587 Base-Backbone interact. energy: -1.580 local terms energy: -465.429046 where: bonds (distance) C4'-P energy: -83.477 bonds (distance) P-C4' energy: -96.818 flat angles C4'-P-C4' energy: -92.566 flat angles P-C4'-P energy: -62.241 tors. eta vs tors. theta energy: -130.327 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1521.741073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.741073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.309561 (E_RNA) where: Base-Base interactions energy: -1048.731 where: short stacking energy: -425.261 Base-Backbone interact. energy: 2.298 local terms energy: -479.876425 where: bonds (distance) C4'-P energy: -93.725 bonds (distance) P-C4' energy: -90.505 flat angles C4'-P-C4' energy: -96.675 flat angles P-C4'-P energy: -75.338 tors. eta vs tors. theta energy: -123.633 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1456.676720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.676720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.898738 (E_RNA) where: Base-Base interactions energy: -987.276 where: short stacking energy: -410.734 Base-Backbone interact. energy: -2.453 local terms energy: -474.169714 where: bonds (distance) C4'-P energy: -89.756 bonds (distance) P-C4' energy: -112.356 flat angles C4'-P-C4' energy: -99.191 flat angles P-C4'-P energy: -64.680 tors. eta vs tors. theta energy: -108.186 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1378.750439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.750439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.869150 (E_RNA) where: Base-Base interactions energy: -963.877 where: short stacking energy: -396.338 Base-Backbone interact. energy: -5.238 local terms energy: -421.753801 where: bonds (distance) C4'-P energy: -79.462 bonds (distance) P-C4' energy: -76.394 flat angles C4'-P-C4' energy: -101.639 flat angles P-C4'-P energy: -56.638 tors. eta vs tors. theta energy: -107.620 Dist. restrs. and SS energy: 12.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1298.794707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.794707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.865852 (E_RNA) where: Base-Base interactions energy: -920.948 where: short stacking energy: -364.057 Base-Backbone interact. energy: 1.808 local terms energy: -383.725522 where: bonds (distance) C4'-P energy: -85.369 bonds (distance) P-C4' energy: -85.885 flat angles C4'-P-C4' energy: -69.555 flat angles P-C4'-P energy: -54.007 tors. eta vs tors. theta energy: -88.911 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1169.416014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.416014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.891404 (E_RNA) where: Base-Base interactions energy: -811.307 where: short stacking energy: -332.016 Base-Backbone interact. energy: -0.418 local terms energy: -364.166164 where: bonds (distance) C4'-P energy: -85.607 bonds (distance) P-C4' energy: -81.867 flat angles C4'-P-C4' energy: -80.819 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -81.723 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1853.355437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.355437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.308402 (E_RNA) where: Base-Base interactions energy: -1314.940 where: short stacking energy: -540.822 Base-Backbone interact. energy: -3.088 local terms energy: -543.280543 where: bonds (distance) C4'-P energy: -91.591 bonds (distance) P-C4' energy: -104.045 flat angles C4'-P-C4' energy: -121.620 flat angles P-C4'-P energy: -82.758 tors. eta vs tors. theta energy: -143.267 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1781.991486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.991486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.758096 (E_RNA) where: Base-Base interactions energy: -1214.777 where: short stacking energy: -520.579 Base-Backbone interact. energy: -1.931 local terms energy: -568.050474 where: bonds (distance) C4'-P energy: -112.588 bonds (distance) P-C4' energy: -98.726 flat angles C4'-P-C4' energy: -120.060 flat angles P-C4'-P energy: -86.101 tors. eta vs tors. theta energy: -150.575 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1761.987899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.987899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.735779 (E_RNA) where: Base-Base interactions energy: -1232.577 where: short stacking energy: -513.216 Base-Backbone interact. energy: -0.892 local terms energy: -529.267732 where: bonds (distance) C4'-P energy: -99.948 bonds (distance) P-C4' energy: -101.118 flat angles C4'-P-C4' energy: -113.528 flat angles P-C4'-P energy: -63.800 tors. eta vs tors. theta energy: -150.874 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1647.892592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.892592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.993431 (E_RNA) where: Base-Base interactions energy: -1146.933 where: short stacking energy: -466.798 Base-Backbone interact. energy: 0.785 local terms energy: -504.845335 where: bonds (distance) C4'-P energy: -89.949 bonds (distance) P-C4' energy: -80.173 flat angles C4'-P-C4' energy: -125.806 flat angles P-C4'-P energy: -65.780 tors. eta vs tors. theta energy: -143.138 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1613.738928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.738928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.943114 (E_RNA) where: Base-Base interactions energy: -1126.749 where: short stacking energy: -449.028 Base-Backbone interact. energy: -3.125 local terms energy: -485.068961 where: bonds (distance) C4'-P energy: -93.295 bonds (distance) P-C4' energy: -104.711 flat angles C4'-P-C4' energy: -106.091 flat angles P-C4'-P energy: -53.052 tors. eta vs tors. theta energy: -127.920 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1495.439488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.439488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.402525 (E_RNA) where: Base-Base interactions energy: -1023.270 where: short stacking energy: -427.793 Base-Backbone interact. energy: 0.172 local terms energy: -476.304765 where: bonds (distance) C4'-P energy: -88.634 bonds (distance) P-C4' energy: -107.662 flat angles C4'-P-C4' energy: -103.849 flat angles P-C4'-P energy: -58.126 tors. eta vs tors. theta energy: -118.035 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1422.445373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.445373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.500718 (E_RNA) where: Base-Base interactions energy: -997.734 where: short stacking energy: -411.759 Base-Backbone interact. energy: -1.617 local terms energy: -435.150009 where: bonds (distance) C4'-P energy: -76.069 bonds (distance) P-C4' energy: -85.980 flat angles C4'-P-C4' energy: -97.102 flat angles P-C4'-P energy: -59.929 tors. eta vs tors. theta energy: -116.070 Dist. restrs. and SS energy: 12.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1326.897358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.897358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.560148 (E_RNA) where: Base-Base interactions energy: -898.113 where: short stacking energy: -368.790 Base-Backbone interact. energy: -0.431 local terms energy: -444.016119 where: bonds (distance) C4'-P energy: -88.199 bonds (distance) P-C4' energy: -83.413 flat angles C4'-P-C4' energy: -99.493 flat angles P-C4'-P energy: -77.071 tors. eta vs tors. theta energy: -95.840 Dist. restrs. and SS energy: 15.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1306.504367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.504367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.901663 (E_RNA) where: Base-Base interactions energy: -898.843 where: short stacking energy: -361.761 Base-Backbone interact. energy: -3.516 local terms energy: -406.542988 where: bonds (distance) C4'-P energy: -83.741 bonds (distance) P-C4' energy: -83.276 flat angles C4'-P-C4' energy: -90.062 flat angles P-C4'-P energy: -59.366 tors. eta vs tors. theta energy: -90.097 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1177.125416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.125416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.081087 (E_RNA) where: Base-Base interactions energy: -822.890 where: short stacking energy: -312.471 Base-Backbone interact. energy: -1.625 local terms energy: -356.565966 where: bonds (distance) C4'-P energy: -73.793 bonds (distance) P-C4' energy: -72.343 flat angles C4'-P-C4' energy: -81.128 flat angles P-C4'-P energy: -58.498 tors. eta vs tors. theta energy: -70.805 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1861.144703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.144703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.598944 (E_RNA) where: Base-Base interactions energy: -1300.621 where: short stacking energy: -553.853 Base-Backbone interact. energy: -2.533 local terms energy: -564.444829 where: bonds (distance) C4'-P energy: -104.395 bonds (distance) P-C4' energy: -98.509 flat angles C4'-P-C4' energy: -125.131 flat angles P-C4'-P energy: -82.201 tors. eta vs tors. theta energy: -154.209 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1760.549975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.549975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.477242 (E_RNA) where: Base-Base interactions energy: -1211.292 where: short stacking energy: -498.365 Base-Backbone interact. energy: -2.394 local terms energy: -547.791167 where: bonds (distance) C4'-P energy: -93.358 bonds (distance) P-C4' energy: -112.734 flat angles C4'-P-C4' energy: -110.152 flat angles P-C4'-P energy: -82.563 tors. eta vs tors. theta energy: -148.985 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1747.366751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.366751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.934029 (E_RNA) where: Base-Base interactions energy: -1224.740 where: short stacking energy: -505.614 Base-Backbone interact. energy: -1.549 local terms energy: -522.645099 where: bonds (distance) C4'-P energy: -100.119 bonds (distance) P-C4' energy: -92.482 flat angles C4'-P-C4' energy: -117.094 flat angles P-C4'-P energy: -70.147 tors. eta vs tors. theta energy: -142.802 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1682.172688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.172688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.055624 (E_RNA) where: Base-Base interactions energy: -1178.764 where: short stacking energy: -479.837 Base-Backbone interact. energy: 5.998 local terms energy: -512.289244 where: bonds (distance) C4'-P energy: -107.625 bonds (distance) P-C4' energy: -79.209 flat angles C4'-P-C4' energy: -116.110 flat angles P-C4'-P energy: -72.266 tors. eta vs tors. theta energy: -137.078 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1631.164631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.164631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.823166 (E_RNA) where: Base-Base interactions energy: -1121.426 where: short stacking energy: -480.901 Base-Backbone interact. energy: 6.392 local terms energy: -516.789012 where: bonds (distance) C4'-P energy: -92.364 bonds (distance) P-C4' energy: -98.516 flat angles C4'-P-C4' energy: -113.777 flat angles P-C4'-P energy: -70.456 tors. eta vs tors. theta energy: -141.677 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1513.227044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.227044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.564211 (E_RNA) where: Base-Base interactions energy: -1034.239 where: short stacking energy: -412.145 Base-Backbone interact. energy: -1.520 local terms energy: -480.805673 where: bonds (distance) C4'-P energy: -78.912 bonds (distance) P-C4' energy: -93.595 flat angles C4'-P-C4' energy: -114.175 flat angles P-C4'-P energy: -64.435 tors. eta vs tors. theta energy: -129.689 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1460.467657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.467657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.473180 (E_RNA) where: Base-Base interactions energy: -1010.521 where: short stacking energy: -382.203 Base-Backbone interact. energy: -1.421 local terms energy: -455.530980 where: bonds (distance) C4'-P energy: -93.439 bonds (distance) P-C4' energy: -73.556 flat angles C4'-P-C4' energy: -105.741 flat angles P-C4'-P energy: -70.825 tors. eta vs tors. theta energy: -111.971 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1360.640495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.640495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.458499 (E_RNA) where: Base-Base interactions energy: -945.484 where: short stacking energy: -368.117 Base-Backbone interact. energy: 5.266 local terms energy: -422.239590 where: bonds (distance) C4'-P energy: -83.319 bonds (distance) P-C4' energy: -83.027 flat angles C4'-P-C4' energy: -104.130 flat angles P-C4'-P energy: -56.554 tors. eta vs tors. theta energy: -95.210 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1335.121200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.121200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.799329 (E_RNA) where: Base-Base interactions energy: -930.757 where: short stacking energy: -392.544 Base-Backbone interact. energy: -3.004 local terms energy: -406.038306 where: bonds (distance) C4'-P energy: -65.461 bonds (distance) P-C4' energy: -87.521 flat angles C4'-P-C4' energy: -85.493 flat angles P-C4'-P energy: -61.429 tors. eta vs tors. theta energy: -106.135 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1188.775170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.775170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.203189 (E_RNA) where: Base-Base interactions energy: -828.992 where: short stacking energy: -321.347 Base-Backbone interact. energy: 2.486 local terms energy: -369.696951 where: bonds (distance) C4'-P energy: -75.918 bonds (distance) P-C4' energy: -88.974 flat angles C4'-P-C4' energy: -86.909 flat angles P-C4'-P energy: -49.785 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1822.677475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.677475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.738364 (E_RNA) where: Base-Base interactions energy: -1256.350 where: short stacking energy: -534.245 Base-Backbone interact. energy: -3.662 local terms energy: -569.725987 where: bonds (distance) C4'-P energy: -99.386 bonds (distance) P-C4' energy: -114.499 flat angles C4'-P-C4' energy: -121.663 flat angles P-C4'-P energy: -77.456 tors. eta vs tors. theta energy: -156.722 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1764.813654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.813654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.719107 (E_RNA) where: Base-Base interactions energy: -1246.929 where: short stacking energy: -519.083 Base-Backbone interact. energy: 3.081 local terms energy: -522.871441 where: bonds (distance) C4'-P energy: -84.421 bonds (distance) P-C4' energy: -97.705 flat angles C4'-P-C4' energy: -116.749 flat angles P-C4'-P energy: -69.546 tors. eta vs tors. theta energy: -154.451 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1770.100919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.100919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.197509 (E_RNA) where: Base-Base interactions energy: -1231.943 where: short stacking energy: -508.566 Base-Backbone interact. energy: 2.073 local terms energy: -541.327070 where: bonds (distance) C4'-P energy: -99.205 bonds (distance) P-C4' energy: -100.628 flat angles C4'-P-C4' energy: -117.269 flat angles P-C4'-P energy: -79.107 tors. eta vs tors. theta energy: -145.118 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1690.699827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.699827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.401474 (E_RNA) where: Base-Base interactions energy: -1193.270 where: short stacking energy: -469.967 Base-Backbone interact. energy: -1.190 local terms energy: -498.940671 where: bonds (distance) C4'-P energy: -94.490 bonds (distance) P-C4' energy: -90.206 flat angles C4'-P-C4' energy: -112.949 flat angles P-C4'-P energy: -61.772 tors. eta vs tors. theta energy: -139.524 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1603.117583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.117583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.441892 (E_RNA) where: Base-Base interactions energy: -1092.212 where: short stacking energy: -447.350 Base-Backbone interact. energy: -2.893 local terms energy: -510.336446 where: bonds (distance) C4'-P energy: -100.220 bonds (distance) P-C4' energy: -88.037 flat angles C4'-P-C4' energy: -108.808 flat angles P-C4'-P energy: -78.587 tors. eta vs tors. theta energy: -134.685 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1458.440655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.440655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.513960 (E_RNA) where: Base-Base interactions energy: -985.812 where: short stacking energy: -391.431 Base-Backbone interact. energy: 0.194 local terms energy: -476.896283 where: bonds (distance) C4'-P energy: -99.624 bonds (distance) P-C4' energy: -99.210 flat angles C4'-P-C4' energy: -102.741 flat angles P-C4'-P energy: -67.206 tors. eta vs tors. theta energy: -108.115 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1415.222937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.222937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.754199 (E_RNA) where: Base-Base interactions energy: -965.094 where: short stacking energy: -413.789 Base-Backbone interact. energy: -2.475 local terms energy: -454.184995 where: bonds (distance) C4'-P energy: -95.152 bonds (distance) P-C4' energy: -92.484 flat angles C4'-P-C4' energy: -88.236 flat angles P-C4'-P energy: -66.627 tors. eta vs tors. theta energy: -111.686 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1396.659991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.659991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.981657 (E_RNA) where: Base-Base interactions energy: -971.765 where: short stacking energy: -398.887 Base-Backbone interact. energy: 3.711 local terms energy: -432.927164 where: bonds (distance) C4'-P energy: -78.822 bonds (distance) P-C4' energy: -98.108 flat angles C4'-P-C4' energy: -92.723 flat angles P-C4'-P energy: -50.289 tors. eta vs tors. theta energy: -112.985 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1319.785829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.785829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.836423 (E_RNA) where: Base-Base interactions energy: -928.138 where: short stacking energy: -364.898 Base-Backbone interact. energy: -5.418 local terms energy: -391.280338 where: bonds (distance) C4'-P energy: -69.490 bonds (distance) P-C4' energy: -88.096 flat angles C4'-P-C4' energy: -93.433 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -95.808 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1187.176510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.176510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.965143 (E_RNA) where: Base-Base interactions energy: -817.794 where: short stacking energy: -327.747 Base-Backbone interact. energy: 7.912 local terms energy: -386.082854 where: bonds (distance) C4'-P energy: -84.159 bonds (distance) P-C4' energy: -95.065 flat angles C4'-P-C4' energy: -94.136 flat angles P-C4'-P energy: -51.996 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: 8.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1825.003391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.003391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.316691 (E_RNA) where: Base-Base interactions energy: -1259.957 where: short stacking energy: -536.765 Base-Backbone interact. energy: -2.014 local terms energy: -570.345421 where: bonds (distance) C4'-P energy: -106.317 bonds (distance) P-C4' energy: -110.947 flat angles C4'-P-C4' energy: -114.953 flat angles P-C4'-P energy: -80.467 tors. eta vs tors. theta energy: -157.661 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1795.262641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.262641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.176360 (E_RNA) where: Base-Base interactions energy: -1260.231 where: short stacking energy: -535.706 Base-Backbone interact. energy: 1.924 local terms energy: -537.869359 where: bonds (distance) C4'-P energy: -108.383 bonds (distance) P-C4' energy: -98.677 flat angles C4'-P-C4' energy: -113.482 flat angles P-C4'-P energy: -67.925 tors. eta vs tors. theta energy: -149.403 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1718.551430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.551430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.365277 (E_RNA) where: Base-Base interactions energy: -1175.742 where: short stacking energy: -484.847 Base-Backbone interact. energy: -3.086 local terms energy: -541.538171 where: bonds (distance) C4'-P energy: -102.097 bonds (distance) P-C4' energy: -104.023 flat angles C4'-P-C4' energy: -117.196 flat angles P-C4'-P energy: -70.939 tors. eta vs tors. theta energy: -147.283 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1676.396200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.396200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.884481 (E_RNA) where: Base-Base interactions energy: -1167.321 where: short stacking energy: -463.868 Base-Backbone interact. energy: -6.006 local terms energy: -506.557323 where: bonds (distance) C4'-P energy: -83.123 bonds (distance) P-C4' energy: -109.370 flat angles C4'-P-C4' energy: -112.510 flat angles P-C4'-P energy: -72.139 tors. eta vs tors. theta energy: -129.415 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1599.106871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.106871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.782655 (E_RNA) where: Base-Base interactions energy: -1123.599 where: short stacking energy: -470.103 Base-Backbone interact. energy: -1.671 local terms energy: -474.513278 where: bonds (distance) C4'-P energy: -96.227 bonds (distance) P-C4' energy: -80.944 flat angles C4'-P-C4' energy: -97.426 flat angles P-C4'-P energy: -70.498 tors. eta vs tors. theta energy: -129.419 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1492.527801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.527801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.413479 (E_RNA) where: Base-Base interactions energy: -1032.302 where: short stacking energy: -417.160 Base-Backbone interact. energy: -3.958 local terms energy: -464.153628 where: bonds (distance) C4'-P energy: -92.294 bonds (distance) P-C4' energy: -95.770 flat angles C4'-P-C4' energy: -99.384 flat angles P-C4'-P energy: -55.783 tors. eta vs tors. theta energy: -120.922 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1416.661026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.661026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.091415 (E_RNA) where: Base-Base interactions energy: -997.811 where: short stacking energy: -380.029 Base-Backbone interact. energy: 2.782 local terms energy: -424.062802 where: bonds (distance) C4'-P energy: -81.751 bonds (distance) P-C4' energy: -82.167 flat angles C4'-P-C4' energy: -84.730 flat angles P-C4'-P energy: -72.438 tors. eta vs tors. theta energy: -102.976 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1369.156139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.156139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.571294 (E_RNA) where: Base-Base interactions energy: -951.860 where: short stacking energy: -384.380 Base-Backbone interact. energy: 2.463 local terms energy: -425.173893 where: bonds (distance) C4'-P energy: -82.841 bonds (distance) P-C4' energy: -86.011 flat angles C4'-P-C4' energy: -89.816 flat angles P-C4'-P energy: -67.556 tors. eta vs tors. theta energy: -98.951 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1309.280177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.280177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.291759 (E_RNA) where: Base-Base interactions energy: -942.315 where: short stacking energy: -362.726 Base-Backbone interact. energy: -0.271 local terms energy: -369.705874 where: bonds (distance) C4'-P energy: -72.570 bonds (distance) P-C4' energy: -73.181 flat angles C4'-P-C4' energy: -83.981 flat angles P-C4'-P energy: -62.992 tors. eta vs tors. theta energy: -76.982 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1202.093859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.093859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.095813 (E_RNA) where: Base-Base interactions energy: -844.772 where: short stacking energy: -333.770 Base-Backbone interact. energy: 3.696 local terms energy: -366.020454 where: bonds (distance) C4'-P energy: -90.136 bonds (distance) P-C4' energy: -86.677 flat angles C4'-P-C4' energy: -74.412 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -73.914 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1846.266506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.266506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.397082 (E_RNA) where: Base-Base interactions energy: -1262.043 where: short stacking energy: -544.754 Base-Backbone interact. energy: -0.165 local terms energy: -585.189582 where: bonds (distance) C4'-P energy: -117.904 bonds (distance) P-C4' energy: -107.611 flat angles C4'-P-C4' energy: -117.576 flat angles P-C4'-P energy: -86.873 tors. eta vs tors. theta energy: -155.225 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1839.598620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.598620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.471368 (E_RNA) where: Base-Base interactions energy: -1292.281 where: short stacking energy: -564.799 Base-Backbone interact. energy: -1.635 local terms energy: -553.555626 where: bonds (distance) C4'-P energy: -99.235 bonds (distance) P-C4' energy: -108.547 flat angles C4'-P-C4' energy: -118.112 flat angles P-C4'-P energy: -70.756 tors. eta vs tors. theta energy: -156.905 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1708.497447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.497447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.956343 (E_RNA) where: Base-Base interactions energy: -1207.352 where: short stacking energy: -465.477 Base-Backbone interact. energy: 1.752 local terms energy: -504.356342 where: bonds (distance) C4'-P energy: -89.065 bonds (distance) P-C4' energy: -95.108 flat angles C4'-P-C4' energy: -105.918 flat angles P-C4'-P energy: -80.293 tors. eta vs tors. theta energy: -133.972 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1706.857918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.857918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.390032 (E_RNA) where: Base-Base interactions energy: -1167.520 where: short stacking energy: -486.947 Base-Backbone interact. energy: 1.154 local terms energy: -544.023966 where: bonds (distance) C4'-P energy: -106.023 bonds (distance) P-C4' energy: -104.910 flat angles C4'-P-C4' energy: -108.353 flat angles P-C4'-P energy: -72.127 tors. eta vs tors. theta energy: -152.610 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1577.037950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.037950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.654191 (E_RNA) where: Base-Base interactions energy: -1111.774 where: short stacking energy: -458.232 Base-Backbone interact. energy: -1.852 local terms energy: -465.028274 where: bonds (distance) C4'-P energy: -81.552 bonds (distance) P-C4' energy: -84.548 flat angles C4'-P-C4' energy: -96.732 flat angles P-C4'-P energy: -81.155 tors. eta vs tors. theta energy: -121.041 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1554.116584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.116584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.086900 (E_RNA) where: Base-Base interactions energy: -1085.686 where: short stacking energy: -458.311 Base-Backbone interact. energy: 0.146 local terms energy: -476.546460 where: bonds (distance) C4'-P energy: -96.775 bonds (distance) P-C4' energy: -92.617 flat angles C4'-P-C4' energy: -107.126 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -133.463 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1438.778907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.778907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.683224 (E_RNA) where: Base-Base interactions energy: -1009.267 where: short stacking energy: -417.561 Base-Backbone interact. energy: -2.281 local terms energy: -431.135124 where: bonds (distance) C4'-P energy: -92.298 bonds (distance) P-C4' energy: -78.737 flat angles C4'-P-C4' energy: -93.318 flat angles P-C4'-P energy: -55.452 tors. eta vs tors. theta energy: -111.330 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1402.094037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.094037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.945085 (E_RNA) where: Base-Base interactions energy: -972.710 where: short stacking energy: -383.543 Base-Backbone interact. energy: -1.458 local terms energy: -430.776619 where: bonds (distance) C4'-P energy: -82.993 bonds (distance) P-C4' energy: -89.773 flat angles C4'-P-C4' energy: -95.874 flat angles P-C4'-P energy: -59.066 tors. eta vs tors. theta energy: -103.071 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1310.945727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.945727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.692234 (E_RNA) where: Base-Base interactions energy: -914.828 where: short stacking energy: -379.316 Base-Backbone interact. energy: -1.826 local terms energy: -399.037820 where: bonds (distance) C4'-P energy: -77.256 bonds (distance) P-C4' energy: -89.742 flat angles C4'-P-C4' energy: -95.701 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -86.971 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1207.389088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.389088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.993339 (E_RNA) where: Base-Base interactions energy: -852.344 where: short stacking energy: -336.426 Base-Backbone interact. energy: -3.868 local terms energy: -362.780940 where: bonds (distance) C4'-P energy: -68.568 bonds (distance) P-C4' energy: -88.595 flat angles C4'-P-C4' energy: -90.474 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 11.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1859.908827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.908827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.870871 (E_RNA) where: Base-Base interactions energy: -1277.115 where: short stacking energy: -537.185 Base-Backbone interact. energy: -3.083 local terms energy: -582.672542 where: bonds (distance) C4'-P energy: -102.844 bonds (distance) P-C4' energy: -107.355 flat angles C4'-P-C4' energy: -120.151 flat angles P-C4'-P energy: -91.983 tors. eta vs tors. theta energy: -160.340 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1835.200619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.200619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.213649 (E_RNA) where: Base-Base interactions energy: -1278.171 where: short stacking energy: -549.637 Base-Backbone interact. energy: -0.089 local terms energy: -563.953649 where: bonds (distance) C4'-P energy: -110.226 bonds (distance) P-C4' energy: -104.458 flat angles C4'-P-C4' energy: -121.838 flat angles P-C4'-P energy: -72.504 tors. eta vs tors. theta energy: -154.927 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1676.891421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.891421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.900562 (E_RNA) where: Base-Base interactions energy: -1181.055 where: short stacking energy: -495.678 Base-Backbone interact. energy: -0.622 local terms energy: -497.223073 where: bonds (distance) C4'-P energy: -90.097 bonds (distance) P-C4' energy: -102.204 flat angles C4'-P-C4' energy: -112.677 flat angles P-C4'-P energy: -68.025 tors. eta vs tors. theta energy: -124.219 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1659.421413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.421413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.306599 (E_RNA) where: Base-Base interactions energy: -1158.079 where: short stacking energy: -467.173 Base-Backbone interact. energy: -1.197 local terms energy: -503.030018 where: bonds (distance) C4'-P energy: -104.263 bonds (distance) P-C4' energy: -77.773 flat angles C4'-P-C4' energy: -106.595 flat angles P-C4'-P energy: -71.130 tors. eta vs tors. theta energy: -143.270 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1592.932072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.932072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.917586 (E_RNA) where: Base-Base interactions energy: -1094.394 where: short stacking energy: -451.598 Base-Backbone interact. energy: -1.123 local terms energy: -499.400907 where: bonds (distance) C4'-P energy: -84.131 bonds (distance) P-C4' energy: -107.811 flat angles C4'-P-C4' energy: -100.791 flat angles P-C4'-P energy: -76.726 tors. eta vs tors. theta energy: -129.942 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1571.278024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.278024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.454803 (E_RNA) where: Base-Base interactions energy: -1078.738 where: short stacking energy: -458.154 Base-Backbone interact. energy: 1.378 local terms energy: -501.094216 where: bonds (distance) C4'-P energy: -82.829 bonds (distance) P-C4' energy: -102.959 flat angles C4'-P-C4' energy: -112.935 flat angles P-C4'-P energy: -74.299 tors. eta vs tors. theta energy: -128.072 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1434.198506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.198506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.475357 (E_RNA) where: Base-Base interactions energy: -978.661 where: short stacking energy: -392.765 Base-Backbone interact. energy: 3.462 local terms energy: -463.276580 where: bonds (distance) C4'-P energy: -92.413 bonds (distance) P-C4' energy: -90.621 flat angles C4'-P-C4' energy: -101.098 flat angles P-C4'-P energy: -69.002 tors. eta vs tors. theta energy: -110.142 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1387.568145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.568145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.534706 (E_RNA) where: Base-Base interactions energy: -972.260 where: short stacking energy: -387.433 Base-Backbone interact. energy: -2.414 local terms energy: -414.860754 where: bonds (distance) C4'-P energy: -81.203 bonds (distance) P-C4' energy: -91.695 flat angles C4'-P-C4' energy: -98.756 flat angles P-C4'-P energy: -61.044 tors. eta vs tors. theta energy: -82.163 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1304.169230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.169230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.788681 (E_RNA) where: Base-Base interactions energy: -883.345 where: short stacking energy: -355.635 Base-Backbone interact. energy: -3.693 local terms energy: -419.750753 where: bonds (distance) C4'-P energy: -81.560 bonds (distance) P-C4' energy: -93.351 flat angles C4'-P-C4' energy: -88.030 flat angles P-C4'-P energy: -60.980 tors. eta vs tors. theta energy: -95.831 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1187.703740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.703740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.759762 (E_RNA) where: Base-Base interactions energy: -824.922 where: short stacking energy: -330.376 Base-Backbone interact. energy: 2.493 local terms energy: -369.331161 where: bonds (distance) C4'-P energy: -73.236 bonds (distance) P-C4' energy: -78.444 flat angles C4'-P-C4' energy: -79.021 flat angles P-C4'-P energy: -59.816 tors. eta vs tors. theta energy: -78.814 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1847.076831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.076831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.113888 (E_RNA) where: Base-Base interactions energy: -1274.989 where: short stacking energy: -527.077 Base-Backbone interact. energy: -0.736 local terms energy: -572.388689 where: bonds (distance) C4'-P energy: -114.824 bonds (distance) P-C4' energy: -102.718 flat angles C4'-P-C4' energy: -122.811 flat angles P-C4'-P energy: -77.182 tors. eta vs tors. theta energy: -154.853 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1818.362970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.362970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.346644 (E_RNA) where: Base-Base interactions energy: -1272.923 where: short stacking energy: -549.966 Base-Backbone interact. energy: -1.196 local terms energy: -551.228435 where: bonds (distance) C4'-P energy: -112.537 bonds (distance) P-C4' energy: -100.080 flat angles C4'-P-C4' energy: -113.936 flat angles P-C4'-P energy: -64.571 tors. eta vs tors. theta energy: -160.105 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1674.036761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.036761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.908346 (E_RNA) where: Base-Base interactions energy: -1174.503 where: short stacking energy: -486.994 Base-Backbone interact. energy: 1.269 local terms energy: -502.674996 where: bonds (distance) C4'-P energy: -91.077 bonds (distance) P-C4' energy: -82.518 flat angles C4'-P-C4' energy: -110.637 flat angles P-C4'-P energy: -78.763 tors. eta vs tors. theta energy: -139.680 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1651.515404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.515404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.985605 (E_RNA) where: Base-Base interactions energy: -1134.991 where: short stacking energy: -468.400 Base-Backbone interact. energy: -0.056 local terms energy: -517.938144 where: bonds (distance) C4'-P energy: -110.584 bonds (distance) P-C4' energy: -93.605 flat angles C4'-P-C4' energy: -108.378 flat angles P-C4'-P energy: -67.000 tors. eta vs tors. theta energy: -138.371 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1547.572622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.572622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.515528 (E_RNA) where: Base-Base interactions energy: -1079.404 where: short stacking energy: -446.479 Base-Backbone interact. energy: 0.019 local terms energy: -476.131309 where: bonds (distance) C4'-P energy: -84.433 bonds (distance) P-C4' energy: -89.659 flat angles C4'-P-C4' energy: -108.688 flat angles P-C4'-P energy: -65.185 tors. eta vs tors. theta energy: -128.166 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1530.136764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.136764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.253622 (E_RNA) where: Base-Base interactions energy: -1080.638 where: short stacking energy: -442.104 Base-Backbone interact. energy: -1.125 local terms energy: -450.490671 where: bonds (distance) C4'-P energy: -85.534 bonds (distance) P-C4' energy: -90.041 flat angles C4'-P-C4' energy: -84.392 flat angles P-C4'-P energy: -61.510 tors. eta vs tors. theta energy: -129.013 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1417.589271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.589271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.764741 (E_RNA) where: Base-Base interactions energy: -977.533 where: short stacking energy: -407.243 Base-Backbone interact. energy: -0.406 local terms energy: -446.825349 where: bonds (distance) C4'-P energy: -79.821 bonds (distance) P-C4' energy: -88.842 flat angles C4'-P-C4' energy: -86.312 flat angles P-C4'-P energy: -68.654 tors. eta vs tors. theta energy: -123.197 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1340.272993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.272993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.616927 (E_RNA) where: Base-Base interactions energy: -950.983 where: short stacking energy: -387.218 Base-Backbone interact. energy: 0.830 local terms energy: -394.464535 where: bonds (distance) C4'-P energy: -69.543 bonds (distance) P-C4' energy: -78.783 flat angles C4'-P-C4' energy: -87.561 flat angles P-C4'-P energy: -62.049 tors. eta vs tors. theta energy: -96.528 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1281.296886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.296886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.811202 (E_RNA) where: Base-Base interactions energy: -873.800 where: short stacking energy: -375.880 Base-Backbone interact. energy: -5.427 local terms energy: -411.583479 where: bonds (distance) C4'-P energy: -71.135 bonds (distance) P-C4' energy: -82.512 flat angles C4'-P-C4' energy: -90.375 flat angles P-C4'-P energy: -57.451 tors. eta vs tors. theta energy: -110.111 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1183.280151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.280151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.577166 (E_RNA) where: Base-Base interactions energy: -828.940 where: short stacking energy: -328.873 Base-Backbone interact. energy: 3.134 local terms energy: -362.771105 where: bonds (distance) C4'-P energy: -94.278 bonds (distance) P-C4' energy: -73.548 flat angles C4'-P-C4' energy: -80.856 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -73.331 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1849.856435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.856435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.070503 (E_RNA) where: Base-Base interactions energy: -1283.481 where: short stacking energy: -544.772 Base-Backbone interact. energy: -0.108 local terms energy: -567.481267 where: bonds (distance) C4'-P energy: -110.628 bonds (distance) P-C4' energy: -96.150 flat angles C4'-P-C4' energy: -117.146 flat angles P-C4'-P energy: -81.880 tors. eta vs tors. theta energy: -161.678 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1801.742010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.742010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.409952 (E_RNA) where: Base-Base interactions energy: -1253.696 where: short stacking energy: -540.189 Base-Backbone interact. energy: 1.687 local terms energy: -558.401064 where: bonds (distance) C4'-P energy: -95.833 bonds (distance) P-C4' energy: -110.256 flat angles C4'-P-C4' energy: -113.282 flat angles P-C4'-P energy: -76.815 tors. eta vs tors. theta energy: -162.215 Dist. restrs. and SS energy: 8.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1650.793468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.793468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.548393 (E_RNA) where: Base-Base interactions energy: -1143.298 where: short stacking energy: -475.669 Base-Backbone interact. energy: 1.565 local terms energy: -513.815667 where: bonds (distance) C4'-P energy: -83.751 bonds (distance) P-C4' energy: -112.425 flat angles C4'-P-C4' energy: -114.503 flat angles P-C4'-P energy: -61.029 tors. eta vs tors. theta energy: -142.108 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1658.405908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.405908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.277565 (E_RNA) where: Base-Base interactions energy: -1147.220 where: short stacking energy: -478.433 Base-Backbone interact. energy: -2.153 local terms energy: -510.904632 where: bonds (distance) C4'-P energy: -90.314 bonds (distance) P-C4' energy: -92.140 flat angles C4'-P-C4' energy: -104.936 flat angles P-C4'-P energy: -83.191 tors. eta vs tors. theta energy: -140.324 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1551.683088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.683088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.331706 (E_RNA) where: Base-Base interactions energy: -1081.277 where: short stacking energy: -438.933 Base-Backbone interact. energy: 1.095 local terms energy: -478.149575 where: bonds (distance) C4'-P energy: -87.106 bonds (distance) P-C4' energy: -97.246 flat angles C4'-P-C4' energy: -111.238 flat angles P-C4'-P energy: -67.183 tors. eta vs tors. theta energy: -115.377 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1541.296116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.296116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.364884 (E_RNA) where: Base-Base interactions energy: -1064.054 where: short stacking energy: -444.552 Base-Backbone interact. energy: -2.927 local terms energy: -475.384167 where: bonds (distance) C4'-P energy: -88.169 bonds (distance) P-C4' energy: -84.789 flat angles C4'-P-C4' energy: -101.201 flat angles P-C4'-P energy: -64.798 tors. eta vs tors. theta energy: -136.428 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1435.484956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.484956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.194007 (E_RNA) where: Base-Base interactions energy: -976.481 where: short stacking energy: -404.116 Base-Backbone interact. energy: -1.703 local terms energy: -460.010323 where: bonds (distance) C4'-P energy: -82.406 bonds (distance) P-C4' energy: -106.077 flat angles C4'-P-C4' energy: -99.353 flat angles P-C4'-P energy: -64.179 tors. eta vs tors. theta energy: -107.995 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1320.085575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.085575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.602280 (E_RNA) where: Base-Base interactions energy: -904.816 where: short stacking energy: -367.677 Base-Backbone interact. energy: 0.126 local terms energy: -418.912519 where: bonds (distance) C4'-P energy: -87.104 bonds (distance) P-C4' energy: -80.208 flat angles C4'-P-C4' energy: -88.981 flat angles P-C4'-P energy: -65.766 tors. eta vs tors. theta energy: -96.852 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1314.943756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.943756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.685684 (E_RNA) where: Base-Base interactions energy: -912.311 where: short stacking energy: -368.480 Base-Backbone interact. energy: -0.756 local terms energy: -405.618623 where: bonds (distance) C4'-P energy: -79.495 bonds (distance) P-C4' energy: -90.340 flat angles C4'-P-C4' energy: -81.954 flat angles P-C4'-P energy: -51.517 tors. eta vs tors. theta energy: -102.314 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1180.261704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.261704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.044529 (E_RNA) where: Base-Base interactions energy: -808.851 where: short stacking energy: -331.403 Base-Backbone interact. energy: -5.066 local terms energy: -374.126874 where: bonds (distance) C4'-P energy: -75.967 bonds (distance) P-C4' energy: -91.931 flat angles C4'-P-C4' energy: -84.745 flat angles P-C4'-P energy: -48.680 tors. eta vs tors. theta energy: -72.804 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1857.552062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.552062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.049652 (E_RNA) where: Base-Base interactions energy: -1294.723 where: short stacking energy: -552.402 Base-Backbone interact. energy: -0.718 local terms energy: -563.609041 where: bonds (distance) C4'-P energy: -87.350 bonds (distance) P-C4' energy: -110.712 flat angles C4'-P-C4' energy: -125.620 flat angles P-C4'-P energy: -74.735 tors. eta vs tors. theta energy: -165.192 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1812.285064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.285064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.381108 (E_RNA) where: Base-Base interactions energy: -1245.968 where: short stacking energy: -536.710 Base-Backbone interact. energy: -1.909 local terms energy: -572.504100 where: bonds (distance) C4'-P energy: -99.442 bonds (distance) P-C4' energy: -97.854 flat angles C4'-P-C4' energy: -126.172 flat angles P-C4'-P energy: -90.551 tors. eta vs tors. theta energy: -158.485 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1704.713395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.713395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.654018 (E_RNA) where: Base-Base interactions energy: -1159.782 where: short stacking energy: -472.399 Base-Backbone interact. energy: -2.706 local terms energy: -544.166257 where: bonds (distance) C4'-P energy: -108.827 bonds (distance) P-C4' energy: -108.505 flat angles C4'-P-C4' energy: -117.651 flat angles P-C4'-P energy: -67.756 tors. eta vs tors. theta energy: -141.426 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1672.574253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.574253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.767641 (E_RNA) where: Base-Base interactions energy: -1162.269 where: short stacking energy: -489.017 Base-Backbone interact. energy: -4.171 local terms energy: -510.328015 where: bonds (distance) C4'-P energy: -84.741 bonds (distance) P-C4' energy: -99.863 flat angles C4'-P-C4' energy: -106.478 flat angles P-C4'-P energy: -80.064 tors. eta vs tors. theta energy: -139.182 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1590.750649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.750649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.751027 (E_RNA) where: Base-Base interactions energy: -1106.908 where: short stacking energy: -457.567 Base-Backbone interact. energy: -2.527 local terms energy: -490.315240 where: bonds (distance) C4'-P energy: -94.819 bonds (distance) P-C4' energy: -91.055 flat angles C4'-P-C4' energy: -110.297 flat angles P-C4'-P energy: -65.671 tors. eta vs tors. theta energy: -128.474 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1581.118619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.118619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.699912 (E_RNA) where: Base-Base interactions energy: -1091.955 where: short stacking energy: -453.457 Base-Backbone interact. energy: -5.324 local terms energy: -485.421435 where: bonds (distance) C4'-P energy: -87.140 bonds (distance) P-C4' energy: -88.303 flat angles C4'-P-C4' energy: -105.352 flat angles P-C4'-P energy: -67.933 tors. eta vs tors. theta energy: -136.693 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1455.068340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.068340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.338589 (E_RNA) where: Base-Base interactions energy: -992.227 where: short stacking energy: -414.677 Base-Backbone interact. energy: 3.747 local terms energy: -469.859338 where: bonds (distance) C4'-P energy: -96.629 bonds (distance) P-C4' energy: -97.709 flat angles C4'-P-C4' energy: -100.718 flat angles P-C4'-P energy: -52.997 tors. eta vs tors. theta energy: -121.806 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1324.649770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.649770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.552451 (E_RNA) where: Base-Base interactions energy: -916.622 where: short stacking energy: -383.176 Base-Backbone interact. energy: -1.886 local terms energy: -415.044370 where: bonds (distance) C4'-P energy: -95.253 bonds (distance) P-C4' energy: -63.747 flat angles C4'-P-C4' energy: -87.916 flat angles P-C4'-P energy: -62.312 tors. eta vs tors. theta energy: -105.816 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1330.015341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.015341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.150700 (E_RNA) where: Base-Base interactions energy: -934.869 where: short stacking energy: -356.224 Base-Backbone interact. energy: 4.989 local terms energy: -402.270527 where: bonds (distance) C4'-P energy: -62.670 bonds (distance) P-C4' energy: -97.669 flat angles C4'-P-C4' energy: -95.243 flat angles P-C4'-P energy: -59.887 tors. eta vs tors. theta energy: -86.800 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1181.762906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.762906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.177912 (E_RNA) where: Base-Base interactions energy: -817.217 where: short stacking energy: -327.430 Base-Backbone interact. energy: -2.783 local terms energy: -366.177806 where: bonds (distance) C4'-P energy: -79.898 bonds (distance) P-C4' energy: -83.845 flat angles C4'-P-C4' energy: -75.728 flat angles P-C4'-P energy: -49.855 tors. eta vs tors. theta energy: -76.853 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1857.227431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.227431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.258278 (E_RNA) where: Base-Base interactions energy: -1288.378 where: short stacking energy: -545.956 Base-Backbone interact. energy: -1.384 local terms energy: -568.495538 where: bonds (distance) C4'-P energy: -105.229 bonds (distance) P-C4' energy: -104.186 flat angles C4'-P-C4' energy: -122.428 flat angles P-C4'-P energy: -80.186 tors. eta vs tors. theta energy: -156.466 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1808.763935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.763935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.446397 (E_RNA) where: Base-Base interactions energy: -1255.927 where: short stacking energy: -520.718 Base-Backbone interact. energy: 0.477 local terms energy: -559.996399 where: bonds (distance) C4'-P energy: -102.229 bonds (distance) P-C4' energy: -99.623 flat angles C4'-P-C4' energy: -117.383 flat angles P-C4'-P energy: -83.821 tors. eta vs tors. theta energy: -156.940 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1695.154321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.154321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.865612 (E_RNA) where: Base-Base interactions energy: -1188.744 where: short stacking energy: -491.137 Base-Backbone interact. energy: -3.152 local terms energy: -504.969255 where: bonds (distance) C4'-P energy: -88.057 bonds (distance) P-C4' energy: -100.156 flat angles C4'-P-C4' energy: -113.263 flat angles P-C4'-P energy: -58.545 tors. eta vs tors. theta energy: -144.949 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1657.385828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.385828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.042781 (E_RNA) where: Base-Base interactions energy: -1160.539 where: short stacking energy: -464.714 Base-Backbone interact. energy: 1.159 local terms energy: -499.662045 where: bonds (distance) C4'-P energy: -88.360 bonds (distance) P-C4' energy: -96.657 flat angles C4'-P-C4' energy: -107.470 flat angles P-C4'-P energy: -77.343 tors. eta vs tors. theta energy: -129.831 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1586.200297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.200297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.254494 (E_RNA) where: Base-Base interactions energy: -1117.101 where: short stacking energy: -457.508 Base-Backbone interact. energy: 2.914 local terms energy: -478.067555 where: bonds (distance) C4'-P energy: -75.152 bonds (distance) P-C4' energy: -89.495 flat angles C4'-P-C4' energy: -107.505 flat angles P-C4'-P energy: -71.340 tors. eta vs tors. theta energy: -134.576 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1560.410111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.410111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.841281 (E_RNA) where: Base-Base interactions energy: -1096.502 where: short stacking energy: -452.344 Base-Backbone interact. energy: -0.420 local terms energy: -465.919526 where: bonds (distance) C4'-P energy: -85.027 bonds (distance) P-C4' energy: -87.268 flat angles C4'-P-C4' energy: -105.045 flat angles P-C4'-P energy: -55.719 tors. eta vs tors. theta energy: -132.860 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1444.075528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.075528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.688733 (E_RNA) where: Base-Base interactions energy: -979.678 where: short stacking energy: -411.706 Base-Backbone interact. energy: -1.583 local terms energy: -466.427158 where: bonds (distance) C4'-P energy: -81.925 bonds (distance) P-C4' energy: -101.038 flat angles C4'-P-C4' energy: -98.226 flat angles P-C4'-P energy: -57.742 tors. eta vs tors. theta energy: -127.496 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1351.963642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.963642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.522426 (E_RNA) where: Base-Base interactions energy: -945.747 where: short stacking energy: -372.668 Base-Backbone interact. energy: 1.934 local terms energy: -410.708977 where: bonds (distance) C4'-P energy: -88.669 bonds (distance) P-C4' energy: -79.708 flat angles C4'-P-C4' energy: -95.761 flat angles P-C4'-P energy: -59.663 tors. eta vs tors. theta energy: -86.909 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1240.580060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.580060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.771416 (E_RNA) where: Base-Base interactions energy: -850.889 where: short stacking energy: -329.682 Base-Backbone interact. energy: -0.351 local terms energy: -392.531295 where: bonds (distance) C4'-P energy: -82.797 bonds (distance) P-C4' energy: -98.841 flat angles C4'-P-C4' energy: -81.672 flat angles P-C4'-P energy: -49.889 tors. eta vs tors. theta energy: -79.332 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1152.227026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.227026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.703707 (E_RNA) where: Base-Base interactions energy: -824.018 where: short stacking energy: -327.487 Base-Backbone interact. energy: 5.749 local terms energy: -342.435266 where: bonds (distance) C4'-P energy: -78.259 bonds (distance) P-C4' energy: -91.958 flat angles C4'-P-C4' energy: -85.637 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1852.161436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.161436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.825802 (E_RNA) where: Base-Base interactions energy: -1268.713 where: short stacking energy: -533.341 Base-Backbone interact. energy: -0.192 local terms energy: -583.921464 where: bonds (distance) C4'-P energy: -109.424 bonds (distance) P-C4' energy: -113.946 flat angles C4'-P-C4' energy: -120.772 flat angles P-C4'-P energy: -76.556 tors. eta vs tors. theta energy: -163.224 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1797.361399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.361399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.595125 (E_RNA) where: Base-Base interactions energy: -1244.652 where: short stacking energy: -509.704 Base-Backbone interact. energy: -2.882 local terms energy: -557.060881 where: bonds (distance) C4'-P energy: -92.281 bonds (distance) P-C4' energy: -103.445 flat angles C4'-P-C4' energy: -121.335 flat angles P-C4'-P energy: -80.375 tors. eta vs tors. theta energy: -159.624 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1675.373135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.373135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.170382 (E_RNA) where: Base-Base interactions energy: -1181.512 where: short stacking energy: -478.273 Base-Backbone interact. energy: 0.145 local terms energy: -495.804214 where: bonds (distance) C4'-P energy: -87.682 bonds (distance) P-C4' energy: -114.743 flat angles C4'-P-C4' energy: -97.300 flat angles P-C4'-P energy: -68.774 tors. eta vs tors. theta energy: -127.306 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1706.103332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.103332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.547593 (E_RNA) where: Base-Base interactions energy: -1163.168 where: short stacking energy: -494.999 Base-Backbone interact. energy: -1.981 local terms energy: -542.399168 where: bonds (distance) C4'-P energy: -106.978 bonds (distance) P-C4' energy: -98.061 flat angles C4'-P-C4' energy: -122.469 flat angles P-C4'-P energy: -78.353 tors. eta vs tors. theta energy: -136.537 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1595.832288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.832288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.002797 (E_RNA) where: Base-Base interactions energy: -1110.513 where: short stacking energy: -474.652 Base-Backbone interact. energy: -1.759 local terms energy: -491.730295 where: bonds (distance) C4'-P energy: -85.719 bonds (distance) P-C4' energy: -85.681 flat angles C4'-P-C4' energy: -109.372 flat angles P-C4'-P energy: -70.001 tors. eta vs tors. theta energy: -140.957 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1539.587297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.587297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.817959 (E_RNA) where: Base-Base interactions energy: -1054.406 where: short stacking energy: -429.153 Base-Backbone interact. energy: -2.228 local terms energy: -484.183555 where: bonds (distance) C4'-P energy: -102.983 bonds (distance) P-C4' energy: -93.006 flat angles C4'-P-C4' energy: -88.102 flat angles P-C4'-P energy: -70.309 tors. eta vs tors. theta energy: -129.782 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1428.680776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.680776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.117656 (E_RNA) where: Base-Base interactions energy: -988.021 where: short stacking energy: -418.201 Base-Backbone interact. energy: -1.649 local terms energy: -442.447469 where: bonds (distance) C4'-P energy: -78.131 bonds (distance) P-C4' energy: -102.692 flat angles C4'-P-C4' energy: -97.002 flat angles P-C4'-P energy: -52.056 tors. eta vs tors. theta energy: -112.567 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1345.327323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.327323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.351177 (E_RNA) where: Base-Base interactions energy: -958.330 where: short stacking energy: -370.961 Base-Backbone interact. energy: 0.526 local terms energy: -393.547473 where: bonds (distance) C4'-P energy: -76.899 bonds (distance) P-C4' energy: -93.074 flat angles C4'-P-C4' energy: -75.613 flat angles P-C4'-P energy: -58.069 tors. eta vs tors. theta energy: -89.893 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1225.097050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.097050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.585546 (E_RNA) where: Base-Base interactions energy: -841.565 where: short stacking energy: -320.941 Base-Backbone interact. energy: 1.641 local terms energy: -391.662281 where: bonds (distance) C4'-P energy: -80.497 bonds (distance) P-C4' energy: -92.513 flat angles C4'-P-C4' energy: -92.569 flat angles P-C4'-P energy: -46.842 tors. eta vs tors. theta energy: -79.241 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1253.254767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.254767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.799076 (E_RNA) where: Base-Base interactions energy: -880.261 where: short stacking energy: -341.252 Base-Backbone interact. energy: 1.242 local terms energy: -388.780318 where: bonds (distance) C4'-P energy: -65.124 bonds (distance) P-C4' energy: -77.480 flat angles C4'-P-C4' energy: -81.682 flat angles P-C4'-P energy: -63.971 tors. eta vs tors. theta energy: -100.523 Dist. restrs. and SS energy: 14.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1843.518942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.518942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.808813 (E_RNA) where: Base-Base interactions energy: -1281.719 where: short stacking energy: -544.499 Base-Backbone interact. energy: -2.455 local terms energy: -560.634880 where: bonds (distance) C4'-P energy: -95.281 bonds (distance) P-C4' energy: -107.951 flat angles C4'-P-C4' energy: -126.490 flat angles P-C4'-P energy: -72.270 tors. eta vs tors. theta energy: -158.642 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1798.112498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.112498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.680373 (E_RNA) where: Base-Base interactions energy: -1259.201 where: short stacking energy: -535.870 Base-Backbone interact. energy: -0.195 local terms energy: -545.284637 where: bonds (distance) C4'-P energy: -95.976 bonds (distance) P-C4' energy: -97.227 flat angles C4'-P-C4' energy: -124.254 flat angles P-C4'-P energy: -72.039 tors. eta vs tors. theta energy: -155.790 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1689.053154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.053154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.622095 (E_RNA) where: Base-Base interactions energy: -1175.934 where: short stacking energy: -471.421 Base-Backbone interact. energy: 0.157 local terms energy: -515.845091 where: bonds (distance) C4'-P energy: -91.957 bonds (distance) P-C4' energy: -108.465 flat angles C4'-P-C4' energy: -106.403 flat angles P-C4'-P energy: -80.872 tors. eta vs tors. theta energy: -128.148 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1673.746841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.746841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.225016 (E_RNA) where: Base-Base interactions energy: -1157.630 where: short stacking energy: -478.820 Base-Backbone interact. energy: 6.894 local terms energy: -527.489520 where: bonds (distance) C4'-P energy: -94.434 bonds (distance) P-C4' energy: -97.229 flat angles C4'-P-C4' energy: -114.683 flat angles P-C4'-P energy: -77.355 tors. eta vs tors. theta energy: -143.789 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1583.465597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.465597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.290803 (E_RNA) where: Base-Base interactions energy: -1104.816 where: short stacking energy: -456.017 Base-Backbone interact. energy: -1.645 local terms energy: -484.829284 where: bonds (distance) C4'-P energy: -90.471 bonds (distance) P-C4' energy: -91.138 flat angles C4'-P-C4' energy: -97.354 flat angles P-C4'-P energy: -71.150 tors. eta vs tors. theta energy: -134.717 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1519.712301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.712301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.570987 (E_RNA) where: Base-Base interactions energy: -1073.022 where: short stacking energy: -436.441 Base-Backbone interact. energy: -2.881 local terms energy: -444.668732 where: bonds (distance) C4'-P energy: -68.548 bonds (distance) P-C4' energy: -82.747 flat angles C4'-P-C4' energy: -107.106 flat angles P-C4'-P energy: -56.768 tors. eta vs tors. theta energy: -129.500 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1433.562560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.562560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.529669 (E_RNA) where: Base-Base interactions energy: -994.323 where: short stacking energy: -402.242 Base-Backbone interact. energy: -2.809 local terms energy: -442.397684 where: bonds (distance) C4'-P energy: -80.391 bonds (distance) P-C4' energy: -90.328 flat angles C4'-P-C4' energy: -92.082 flat angles P-C4'-P energy: -63.866 tors. eta vs tors. theta energy: -115.731 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1359.921954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.921954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.026645 (E_RNA) where: Base-Base interactions energy: -973.306 where: short stacking energy: -378.841 Base-Backbone interact. energy: 0.148 local terms energy: -389.869288 where: bonds (distance) C4'-P energy: -81.688 bonds (distance) P-C4' energy: -93.880 flat angles C4'-P-C4' energy: -77.140 flat angles P-C4'-P energy: -53.916 tors. eta vs tors. theta energy: -83.246 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1246.465931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.465931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.272560 (E_RNA) where: Base-Base interactions energy: -885.364 where: short stacking energy: -328.596 Base-Backbone interact. energy: 5.224 local terms energy: -370.132161 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -88.360 flat angles C4'-P-C4' energy: -94.945 flat angles P-C4'-P energy: -58.827 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1187.461414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.461414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.448801 (E_RNA) where: Base-Base interactions energy: -827.198 where: short stacking energy: -354.224 Base-Backbone interact. energy: 3.309 local terms energy: -383.559428 where: bonds (distance) C4'-P energy: -83.713 bonds (distance) P-C4' energy: -72.383 flat angles C4'-P-C4' energy: -83.978 flat angles P-C4'-P energy: -54.391 tors. eta vs tors. theta energy: -89.095 Dist. restrs. and SS energy: 19.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1859.921295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.921295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.503506 (E_RNA) where: Base-Base interactions energy: -1283.443 where: short stacking energy: -549.132 Base-Backbone interact. energy: -5.033 local terms energy: -572.026987 where: bonds (distance) C4'-P energy: -100.770 bonds (distance) P-C4' energy: -113.840 flat angles C4'-P-C4' energy: -115.629 flat angles P-C4'-P energy: -79.293 tors. eta vs tors. theta energy: -162.494 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1786.612166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.612166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.187662 (E_RNA) where: Base-Base interactions energy: -1241.047 where: short stacking energy: -521.337 Base-Backbone interact. energy: 2.597 local terms energy: -554.738225 where: bonds (distance) C4'-P energy: -103.465 bonds (distance) P-C4' energy: -97.136 flat angles C4'-P-C4' energy: -123.257 flat angles P-C4'-P energy: -81.845 tors. eta vs tors. theta energy: -149.036 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1722.330045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.330045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.351590 (E_RNA) where: Base-Base interactions energy: -1200.528 where: short stacking energy: -484.660 Base-Backbone interact. energy: -0.035 local terms energy: -524.788534 where: bonds (distance) C4'-P energy: -94.736 bonds (distance) P-C4' energy: -108.281 flat angles C4'-P-C4' energy: -117.932 flat angles P-C4'-P energy: -72.961 tors. eta vs tors. theta energy: -130.878 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1662.194022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.194022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.414246 (E_RNA) where: Base-Base interactions energy: -1154.666 where: short stacking energy: -499.631 Base-Backbone interact. energy: -1.051 local terms energy: -509.697923 where: bonds (distance) C4'-P energy: -96.889 bonds (distance) P-C4' energy: -98.509 flat angles C4'-P-C4' energy: -110.367 flat angles P-C4'-P energy: -66.011 tors. eta vs tors. theta energy: -137.922 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1566.981877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.981877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.639320 (E_RNA) where: Base-Base interactions energy: -1092.191 where: short stacking energy: -432.208 Base-Backbone interact. energy: -2.434 local terms energy: -481.013871 where: bonds (distance) C4'-P energy: -87.177 bonds (distance) P-C4' energy: -92.498 flat angles C4'-P-C4' energy: -110.704 flat angles P-C4'-P energy: -64.752 tors. eta vs tors. theta energy: -125.882 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1538.819409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.819409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.294859 (E_RNA) where: Base-Base interactions energy: -1063.870 where: short stacking energy: -439.021 Base-Backbone interact. energy: -3.738 local terms energy: -474.686695 where: bonds (distance) C4'-P energy: -77.394 bonds (distance) P-C4' energy: -91.217 flat angles C4'-P-C4' energy: -98.829 flat angles P-C4'-P energy: -78.015 tors. eta vs tors. theta energy: -129.231 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1442.713805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.713805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.257538 (E_RNA) where: Base-Base interactions energy: -1002.476 where: short stacking energy: -399.460 Base-Backbone interact. energy: 0.231 local terms energy: -448.012339 where: bonds (distance) C4'-P energy: -76.532 bonds (distance) P-C4' energy: -96.944 flat angles C4'-P-C4' energy: -105.371 flat angles P-C4'-P energy: -51.964 tors. eta vs tors. theta energy: -117.202 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1369.610187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.610187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.652732 (E_RNA) where: Base-Base interactions energy: -965.917 where: short stacking energy: -397.201 Base-Backbone interact. energy: 3.656 local terms energy: -416.392050 where: bonds (distance) C4'-P energy: -89.136 bonds (distance) P-C4' energy: -74.307 flat angles C4'-P-C4' energy: -91.561 flat angles P-C4'-P energy: -61.674 tors. eta vs tors. theta energy: -99.714 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1209.945412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.945412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.387709 (E_RNA) where: Base-Base interactions energy: -845.523 where: short stacking energy: -323.025 Base-Backbone interact. energy: 3.861 local terms energy: -373.725293 where: bonds (distance) C4'-P energy: -73.357 bonds (distance) P-C4' energy: -74.053 flat angles C4'-P-C4' energy: -80.544 flat angles P-C4'-P energy: -63.512 tors. eta vs tors. theta energy: -82.260 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1161.743352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.743352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.959364 (E_RNA) where: Base-Base interactions energy: -824.693 where: short stacking energy: -320.356 Base-Backbone interact. energy: 5.436 local terms energy: -356.702470 where: bonds (distance) C4'-P energy: -74.160 bonds (distance) P-C4' energy: -79.179 flat angles C4'-P-C4' energy: -89.397 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -70.755 Dist. restrs. and SS energy: 14.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1849.620392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.620392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.124857 (E_RNA) where: Base-Base interactions energy: -1292.057 where: short stacking energy: -545.421 Base-Backbone interact. energy: -3.304 local terms energy: -555.763298 where: bonds (distance) C4'-P energy: -101.609 bonds (distance) P-C4' energy: -101.985 flat angles C4'-P-C4' energy: -114.867 flat angles P-C4'-P energy: -77.560 tors. eta vs tors. theta energy: -159.742 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1805.863614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.863614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.379771 (E_RNA) where: Base-Base interactions energy: -1263.398 where: short stacking energy: -541.313 Base-Backbone interact. energy: 2.526 local terms energy: -551.507708 where: bonds (distance) C4'-P energy: -100.792 bonds (distance) P-C4' energy: -102.922 flat angles C4'-P-C4' energy: -113.397 flat angles P-C4'-P energy: -73.760 tors. eta vs tors. theta energy: -160.637 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1712.691910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.691910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.112569 (E_RNA) where: Base-Base interactions energy: -1211.435 where: short stacking energy: -496.545 Base-Backbone interact. energy: -0.378 local terms energy: -503.300067 where: bonds (distance) C4'-P energy: -100.658 bonds (distance) P-C4' energy: -91.677 flat angles C4'-P-C4' energy: -110.154 flat angles P-C4'-P energy: -59.337 tors. eta vs tors. theta energy: -141.475 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1662.563654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.563654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.061416 (E_RNA) where: Base-Base interactions energy: -1164.919 where: short stacking energy: -483.401 Base-Backbone interact. energy: -2.523 local terms energy: -496.619624 where: bonds (distance) C4'-P energy: -98.659 bonds (distance) P-C4' energy: -88.575 flat angles C4'-P-C4' energy: -115.814 flat angles P-C4'-P energy: -62.857 tors. eta vs tors. theta energy: -130.715 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1585.743421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.743421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.001797 (E_RNA) where: Base-Base interactions energy: -1111.999 where: short stacking energy: -457.620 Base-Backbone interact. energy: 3.588 local terms energy: -485.590623 where: bonds (distance) C4'-P energy: -89.130 bonds (distance) P-C4' energy: -87.905 flat angles C4'-P-C4' energy: -107.632 flat angles P-C4'-P energy: -68.511 tors. eta vs tors. theta energy: -132.412 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1487.036454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.036454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.330196 (E_RNA) where: Base-Base interactions energy: -1049.815 where: short stacking energy: -439.230 Base-Backbone interact. energy: 0.212 local terms energy: -445.726613 where: bonds (distance) C4'-P energy: -89.294 bonds (distance) P-C4' energy: -77.471 flat angles C4'-P-C4' energy: -101.578 flat angles P-C4'-P energy: -57.121 tors. eta vs tors. theta energy: -120.263 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1505.456699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.456699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.826110 (E_RNA) where: Base-Base interactions energy: -1046.148 where: short stacking energy: -436.840 Base-Backbone interact. energy: -2.260 local terms energy: -458.418058 where: bonds (distance) C4'-P energy: -72.371 bonds (distance) P-C4' energy: -104.967 flat angles C4'-P-C4' energy: -102.430 flat angles P-C4'-P energy: -65.922 tors. eta vs tors. theta energy: -112.727 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1332.232068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.232068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.218773 (E_RNA) where: Base-Base interactions energy: -911.899 where: short stacking energy: -372.795 Base-Backbone interact. energy: -2.064 local terms energy: -426.256100 where: bonds (distance) C4'-P energy: -90.660 bonds (distance) P-C4' energy: -97.634 flat angles C4'-P-C4' energy: -91.201 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -101.423 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1239.722480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.722480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.283423 (E_RNA) where: Base-Base interactions energy: -869.804 where: short stacking energy: -328.322 Base-Backbone interact. energy: 0.814 local terms energy: -375.293356 where: bonds (distance) C4'-P energy: -89.108 bonds (distance) P-C4' energy: -71.239 flat angles C4'-P-C4' energy: -82.477 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -76.050 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1212.329978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.329978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.358916 (E_RNA) where: Base-Base interactions energy: -820.528 where: short stacking energy: -314.946 Base-Backbone interact. energy: -4.446 local terms energy: -392.385126 where: bonds (distance) C4'-P energy: -87.894 bonds (distance) P-C4' energy: -90.438 flat angles C4'-P-C4' energy: -85.540 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -85.760 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1844.528331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.528331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.340055 (E_RNA) where: Base-Base interactions energy: -1279.392 where: short stacking energy: -515.150 Base-Backbone interact. energy: 1.510 local terms energy: -567.457996 where: bonds (distance) C4'-P energy: -104.794 bonds (distance) P-C4' energy: -112.125 flat angles C4'-P-C4' energy: -113.259 flat angles P-C4'-P energy: -84.261 tors. eta vs tors. theta energy: -153.019 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1796.718560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.718560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.232473 (E_RNA) where: Base-Base interactions energy: -1251.416 where: short stacking energy: -533.086 Base-Backbone interact. energy: -0.665 local terms energy: -552.151495 where: bonds (distance) C4'-P energy: -110.989 bonds (distance) P-C4' energy: -110.372 flat angles C4'-P-C4' energy: -112.513 flat angles P-C4'-P energy: -67.488 tors. eta vs tors. theta energy: -150.789 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1662.513663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.513663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.504730 (E_RNA) where: Base-Base interactions energy: -1147.982 where: short stacking energy: -466.181 Base-Backbone interact. energy: -1.403 local terms energy: -515.119864 where: bonds (distance) C4'-P energy: -95.312 bonds (distance) P-C4' energy: -100.330 flat angles C4'-P-C4' energy: -112.183 flat angles P-C4'-P energy: -74.303 tors. eta vs tors. theta energy: -132.992 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1664.357076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.357076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.456653 (E_RNA) where: Base-Base interactions energy: -1150.251 where: short stacking energy: -466.183 Base-Backbone interact. energy: 2.260 local terms energy: -519.465725 where: bonds (distance) C4'-P energy: -99.933 bonds (distance) P-C4' energy: -113.949 flat angles C4'-P-C4' energy: -112.163 flat angles P-C4'-P energy: -66.501 tors. eta vs tors. theta energy: -126.920 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1574.194210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.194210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.265460 (E_RNA) where: Base-Base interactions energy: -1072.385 where: short stacking energy: -451.103 Base-Backbone interact. energy: -2.716 local terms energy: -502.164504 where: bonds (distance) C4'-P energy: -97.852 bonds (distance) P-C4' energy: -99.339 flat angles C4'-P-C4' energy: -107.161 flat angles P-C4'-P energy: -60.368 tors. eta vs tors. theta energy: -137.445 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1566.055744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.055744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.354743 (E_RNA) where: Base-Base interactions energy: -1062.815 where: short stacking energy: -445.409 Base-Backbone interact. energy: -0.747 local terms energy: -508.792607 where: bonds (distance) C4'-P energy: -96.191 bonds (distance) P-C4' energy: -105.371 flat angles C4'-P-C4' energy: -114.401 flat angles P-C4'-P energy: -65.185 tors. eta vs tors. theta energy: -127.645 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1500.098157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.098157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.745929 (E_RNA) where: Base-Base interactions energy: -1049.226 where: short stacking energy: -444.270 Base-Backbone interact. energy: 1.840 local terms energy: -456.359895 where: bonds (distance) C4'-P energy: -92.730 bonds (distance) P-C4' energy: -88.868 flat angles C4'-P-C4' energy: -100.307 flat angles P-C4'-P energy: -54.997 tors. eta vs tors. theta energy: -119.457 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1350.997231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.997231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.447374 (E_RNA) where: Base-Base interactions energy: -942.317 where: short stacking energy: -372.128 Base-Backbone interact. energy: -3.136 local terms energy: -409.994484 where: bonds (distance) C4'-P energy: -70.491 bonds (distance) P-C4' energy: -88.420 flat angles C4'-P-C4' energy: -95.531 flat angles P-C4'-P energy: -68.251 tors. eta vs tors. theta energy: -87.301 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1287.549465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.549465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.379690 (E_RNA) where: Base-Base interactions energy: -885.465 where: short stacking energy: -358.595 Base-Backbone interact. energy: -1.162 local terms energy: -405.751966 where: bonds (distance) C4'-P energy: -84.599 bonds (distance) P-C4' energy: -82.933 flat angles C4'-P-C4' energy: -87.347 flat angles P-C4'-P energy: -55.496 tors. eta vs tors. theta energy: -95.377 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1181.261376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.261376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.870334 (E_RNA) where: Base-Base interactions energy: -792.913 where: short stacking energy: -321.939 Base-Backbone interact. energy: -1.382 local terms energy: -398.575326 where: bonds (distance) C4'-P energy: -83.215 bonds (distance) P-C4' energy: -88.706 flat angles C4'-P-C4' energy: -90.074 flat angles P-C4'-P energy: -59.808 tors. eta vs tors. theta energy: -76.771 Dist. restrs. and SS energy: 11.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1820.195380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.195380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.984559 (E_RNA) where: Base-Base interactions energy: -1256.034 where: short stacking energy: -509.912 Base-Backbone interact. energy: 2.435 local terms energy: -568.385342 where: bonds (distance) C4'-P energy: -100.821 bonds (distance) P-C4' energy: -108.019 flat angles C4'-P-C4' energy: -132.910 flat angles P-C4'-P energy: -72.950 tors. eta vs tors. theta energy: -153.686 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1824.753921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.753921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.220653 (E_RNA) where: Base-Base interactions energy: -1272.478 where: short stacking energy: -545.519 Base-Backbone interact. energy: 1.496 local terms energy: -561.238161 where: bonds (distance) C4'-P energy: -100.013 bonds (distance) P-C4' energy: -111.762 flat angles C4'-P-C4' energy: -115.885 flat angles P-C4'-P energy: -77.051 tors. eta vs tors. theta energy: -156.527 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1693.351478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.351478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.429042 (E_RNA) where: Base-Base interactions energy: -1199.085 where: short stacking energy: -491.735 Base-Backbone interact. energy: -3.387 local terms energy: -491.956551 where: bonds (distance) C4'-P energy: -91.494 bonds (distance) P-C4' energy: -91.736 flat angles C4'-P-C4' energy: -106.818 flat angles P-C4'-P energy: -72.757 tors. eta vs tors. theta energy: -129.152 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1678.024050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.024050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.821928 (E_RNA) where: Base-Base interactions energy: -1161.333 where: short stacking energy: -466.958 Base-Backbone interact. energy: 1.437 local terms energy: -519.926227 where: bonds (distance) C4'-P energy: -92.959 bonds (distance) P-C4' energy: -94.661 flat angles C4'-P-C4' energy: -112.574 flat angles P-C4'-P energy: -76.974 tors. eta vs tors. theta energy: -142.758 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1544.906045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.906045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.115880 (E_RNA) where: Base-Base interactions energy: -1082.973 where: short stacking energy: -464.263 Base-Backbone interact. energy: -2.098 local terms energy: -463.044595 where: bonds (distance) C4'-P energy: -76.356 bonds (distance) P-C4' energy: -83.987 flat angles C4'-P-C4' energy: -113.198 flat angles P-C4'-P energy: -55.431 tors. eta vs tors. theta energy: -134.073 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1499.677296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.677296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.438285 (E_RNA) where: Base-Base interactions energy: -1041.435 where: short stacking energy: -425.410 Base-Backbone interact. energy: -3.897 local terms energy: -458.106548 where: bonds (distance) C4'-P energy: -93.312 bonds (distance) P-C4' energy: -90.390 flat angles C4'-P-C4' energy: -92.922 flat angles P-C4'-P energy: -65.739 tors. eta vs tors. theta energy: -115.743 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1441.534271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.534271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.630581 (E_RNA) where: Base-Base interactions energy: -1030.765 where: short stacking energy: -403.643 Base-Backbone interact. energy: -3.570 local terms energy: -417.294878 where: bonds (distance) C4'-P energy: -83.991 bonds (distance) P-C4' energy: -87.139 flat angles C4'-P-C4' energy: -83.135 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -112.374 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1371.603988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.603988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.891201 (E_RNA) where: Base-Base interactions energy: -957.380 where: short stacking energy: -405.539 Base-Backbone interact. energy: -2.299 local terms energy: -418.212147 where: bonds (distance) C4'-P energy: -82.537 bonds (distance) P-C4' energy: -74.868 flat angles C4'-P-C4' energy: -95.961 flat angles P-C4'-P energy: -57.834 tors. eta vs tors. theta energy: -107.012 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1259.292009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.292009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.196576 (E_RNA) where: Base-Base interactions energy: -872.659 where: short stacking energy: -333.387 Base-Backbone interact. energy: -0.338 local terms energy: -391.199803 where: bonds (distance) C4'-P energy: -89.077 bonds (distance) P-C4' energy: -80.265 flat angles C4'-P-C4' energy: -87.243 flat angles P-C4'-P energy: -54.501 tors. eta vs tors. theta energy: -80.114 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1197.827324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.827324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.326361 (E_RNA) where: Base-Base interactions energy: -828.372 where: short stacking energy: -323.672 Base-Backbone interact. energy: 4.347 local terms energy: -378.301208 where: bonds (distance) C4'-P energy: -82.315 bonds (distance) P-C4' energy: -79.925 flat angles C4'-P-C4' energy: -88.560 flat angles P-C4'-P energy: -50.934 tors. eta vs tors. theta energy: -76.566 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1884.399627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.399627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.746855 (E_RNA) where: Base-Base interactions energy: -1301.575 where: short stacking energy: -558.367 Base-Backbone interact. energy: -2.933 local terms energy: -581.239250 where: bonds (distance) C4'-P energy: -97.057 bonds (distance) P-C4' energy: -112.538 flat angles C4'-P-C4' energy: -127.787 flat angles P-C4'-P energy: -76.249 tors. eta vs tors. theta energy: -167.609 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1790.243370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.243370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.234479 (E_RNA) where: Base-Base interactions energy: -1242.473 where: short stacking energy: -528.860 Base-Backbone interact. energy: -2.341 local terms energy: -552.419829 where: bonds (distance) C4'-P energy: -97.417 bonds (distance) P-C4' energy: -107.440 flat angles C4'-P-C4' energy: -113.287 flat angles P-C4'-P energy: -79.225 tors. eta vs tors. theta energy: -155.051 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1705.811876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.811876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.354515 (E_RNA) where: Base-Base interactions energy: -1168.169 where: short stacking energy: -498.974 Base-Backbone interact. energy: -1.512 local terms energy: -537.672940 where: bonds (distance) C4'-P energy: -91.556 bonds (distance) P-C4' energy: -102.435 flat angles C4'-P-C4' energy: -121.373 flat angles P-C4'-P energy: -74.391 tors. eta vs tors. theta energy: -147.918 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1650.192706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.192706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.412597 (E_RNA) where: Base-Base interactions energy: -1179.673 where: short stacking energy: -460.731 Base-Backbone interact. energy: -1.038 local terms energy: -471.701362 where: bonds (distance) C4'-P energy: -78.892 bonds (distance) P-C4' energy: -88.197 flat angles C4'-P-C4' energy: -109.518 flat angles P-C4'-P energy: -69.110 tors. eta vs tors. theta energy: -125.984 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1572.168253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.168253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.898820 (E_RNA) where: Base-Base interactions energy: -1088.684 where: short stacking energy: -444.739 Base-Backbone interact. energy: -2.656 local terms energy: -483.558539 where: bonds (distance) C4'-P energy: -82.348 bonds (distance) P-C4' energy: -93.905 flat angles C4'-P-C4' energy: -108.580 flat angles P-C4'-P energy: -69.991 tors. eta vs tors. theta energy: -128.734 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1518.372972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.372972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.911257 (E_RNA) where: Base-Base interactions energy: -1038.315 where: short stacking energy: -418.518 Base-Backbone interact. energy: -2.933 local terms energy: -481.663220 where: bonds (distance) C4'-P energy: -83.907 bonds (distance) P-C4' energy: -92.220 flat angles C4'-P-C4' energy: -102.871 flat angles P-C4'-P energy: -75.384 tors. eta vs tors. theta energy: -127.281 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1457.598979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.598979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.413571 (E_RNA) where: Base-Base interactions energy: -1026.100 where: short stacking energy: -430.645 Base-Backbone interact. energy: -3.057 local terms energy: -437.256299 where: bonds (distance) C4'-P energy: -77.209 bonds (distance) P-C4' energy: -88.690 flat angles C4'-P-C4' energy: -88.022 flat angles P-C4'-P energy: -63.884 tors. eta vs tors. theta energy: -119.452 Dist. restrs. and SS energy: 8.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1351.523366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.523366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.570001 (E_RNA) where: Base-Base interactions energy: -955.330 where: short stacking energy: -368.012 Base-Backbone interact. energy: 1.903 local terms energy: -404.142830 where: bonds (distance) C4'-P energy: -81.349 bonds (distance) P-C4' energy: -92.653 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -56.910 tors. eta vs tors. theta energy: -98.633 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1240.354734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.354734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.943008 (E_RNA) where: Base-Base interactions energy: -837.789 where: short stacking energy: -318.287 Base-Backbone interact. energy: -2.767 local terms energy: -409.386450 where: bonds (distance) C4'-P energy: -85.295 bonds (distance) P-C4' energy: -90.752 flat angles C4'-P-C4' energy: -89.328 flat angles P-C4'-P energy: -63.070 tors. eta vs tors. theta energy: -80.942 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1179.020215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.020215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.939659 (E_RNA) where: Base-Base interactions energy: -824.651 where: short stacking energy: -337.017 Base-Backbone interact. energy: -3.029 local terms energy: -362.259423 where: bonds (distance) C4'-P energy: -82.735 bonds (distance) P-C4' energy: -74.218 flat angles C4'-P-C4' energy: -85.792 flat angles P-C4'-P energy: -47.104 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1860.206360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.206360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.135098 (E_RNA) where: Base-Base interactions energy: -1287.558 where: short stacking energy: -537.894 Base-Backbone interact. energy: -1.704 local terms energy: -571.873272 where: bonds (distance) C4'-P energy: -97.347 bonds (distance) P-C4' energy: -108.462 flat angles C4'-P-C4' energy: -123.872 flat angles P-C4'-P energy: -76.172 tors. eta vs tors. theta energy: -166.020 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1758.127282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.127282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.368399 (E_RNA) where: Base-Base interactions energy: -1232.709 where: short stacking energy: -528.100 Base-Backbone interact. energy: 6.396 local terms energy: -532.055027 where: bonds (distance) C4'-P energy: -91.642 bonds (distance) P-C4' energy: -104.264 flat angles C4'-P-C4' energy: -114.648 flat angles P-C4'-P energy: -72.955 tors. eta vs tors. theta energy: -148.547 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1756.291435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.291435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.149878 (E_RNA) where: Base-Base interactions energy: -1212.463 where: short stacking energy: -509.390 Base-Backbone interact. energy: -2.518 local terms energy: -548.169144 where: bonds (distance) C4'-P energy: -104.948 bonds (distance) P-C4' energy: -102.922 flat angles C4'-P-C4' energy: -110.751 flat angles P-C4'-P energy: -83.542 tors. eta vs tors. theta energy: -146.007 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1691.407932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.407932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.817388 (E_RNA) where: Base-Base interactions energy: -1206.008 where: short stacking energy: -495.278 Base-Backbone interact. energy: -2.850 local terms energy: -484.958989 where: bonds (distance) C4'-P energy: -88.067 bonds (distance) P-C4' energy: -93.848 flat angles C4'-P-C4' energy: -100.370 flat angles P-C4'-P energy: -59.907 tors. eta vs tors. theta energy: -142.768 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1576.849250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.849250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.959815 (E_RNA) where: Base-Base interactions energy: -1090.758 where: short stacking energy: -433.409 Base-Backbone interact. energy: -0.058 local terms energy: -487.143631 where: bonds (distance) C4'-P energy: -93.701 bonds (distance) P-C4' energy: -102.087 flat angles C4'-P-C4' energy: -95.591 flat angles P-C4'-P energy: -68.215 tors. eta vs tors. theta energy: -127.550 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1484.923482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.923482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.951325 (E_RNA) where: Base-Base interactions energy: -1003.518 where: short stacking energy: -429.318 Base-Backbone interact. energy: -4.776 local terms energy: -482.657309 where: bonds (distance) C4'-P energy: -79.355 bonds (distance) P-C4' energy: -99.695 flat angles C4'-P-C4' energy: -101.869 flat angles P-C4'-P energy: -76.468 tors. eta vs tors. theta energy: -125.270 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1442.746789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.746789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.748505 (E_RNA) where: Base-Base interactions energy: -996.761 where: short stacking energy: -391.196 Base-Backbone interact. energy: -2.044 local terms energy: -451.943587 where: bonds (distance) C4'-P energy: -103.375 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -90.638 flat angles P-C4'-P energy: -66.626 tors. eta vs tors. theta energy: -103.813 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1299.673188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.673188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.203851 (E_RNA) where: Base-Base interactions energy: -898.871 where: short stacking energy: -358.600 Base-Backbone interact. energy: 0.834 local terms energy: -416.166563 where: bonds (distance) C4'-P energy: -75.885 bonds (distance) P-C4' energy: -102.192 flat angles C4'-P-C4' energy: -91.998 flat angles P-C4'-P energy: -51.318 tors. eta vs tors. theta energy: -94.775 Dist. restrs. and SS energy: 14.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1325.370316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.370316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.586414 (E_RNA) where: Base-Base interactions energy: -923.732 where: short stacking energy: -340.054 Base-Backbone interact. energy: 8.057 local terms energy: -411.911149 where: bonds (distance) C4'-P energy: -97.822 bonds (distance) P-C4' energy: -91.773 flat angles C4'-P-C4' energy: -93.047 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -87.560 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1167.506441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.506441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.158307 (E_RNA) where: Base-Base interactions energy: -829.413 where: short stacking energy: -309.790 Base-Backbone interact. energy: -2.139 local terms energy: -341.606967 where: bonds (distance) C4'-P energy: -68.440 bonds (distance) P-C4' energy: -70.816 flat angles C4'-P-C4' energy: -82.994 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -76.440 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1848.998979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.998979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.793657 (E_RNA) where: Base-Base interactions energy: -1289.538 where: short stacking energy: -520.246 Base-Backbone interact. energy: -1.360 local terms energy: -558.894816 where: bonds (distance) C4'-P energy: -100.034 bonds (distance) P-C4' energy: -108.389 flat angles C4'-P-C4' energy: -122.946 flat angles P-C4'-P energy: -77.221 tors. eta vs tors. theta energy: -150.304 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1776.259957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.259957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.281157 (E_RNA) where: Base-Base interactions energy: -1234.174 where: short stacking energy: -529.115 Base-Backbone interact. energy: 4.500 local terms energy: -547.607409 where: bonds (distance) C4'-P energy: -89.067 bonds (distance) P-C4' energy: -113.882 flat angles C4'-P-C4' energy: -113.729 flat angles P-C4'-P energy: -82.670 tors. eta vs tors. theta energy: -148.259 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1754.683274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.683274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.090396 (E_RNA) where: Base-Base interactions energy: -1240.411 where: short stacking energy: -513.786 Base-Backbone interact. energy: -1.193 local terms energy: -520.485580 where: bonds (distance) C4'-P energy: -89.925 bonds (distance) P-C4' energy: -101.928 flat angles C4'-P-C4' energy: -102.635 flat angles P-C4'-P energy: -77.542 tors. eta vs tors. theta energy: -148.455 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1648.203236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.203236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.999759 (E_RNA) where: Base-Base interactions energy: -1131.491 where: short stacking energy: -466.140 Base-Backbone interact. energy: -4.176 local terms energy: -514.332714 where: bonds (distance) C4'-P energy: -94.463 bonds (distance) P-C4' energy: -91.643 flat angles C4'-P-C4' energy: -120.557 flat angles P-C4'-P energy: -77.604 tors. eta vs tors. theta energy: -130.065 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1576.273598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.273598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.142853 (E_RNA) where: Base-Base interactions energy: -1072.545 where: short stacking energy: -440.021 Base-Backbone interact. energy: 3.376 local terms energy: -509.973400 where: bonds (distance) C4'-P energy: -95.244 bonds (distance) P-C4' energy: -99.906 flat angles C4'-P-C4' energy: -109.131 flat angles P-C4'-P energy: -71.008 tors. eta vs tors. theta energy: -134.684 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1474.114485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.114485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.025718 (E_RNA) where: Base-Base interactions energy: -1012.929 where: short stacking energy: -419.242 Base-Backbone interact. energy: -3.168 local terms energy: -461.927898 where: bonds (distance) C4'-P energy: -96.278 bonds (distance) P-C4' energy: -81.685 flat angles C4'-P-C4' energy: -107.044 flat angles P-C4'-P energy: -68.448 tors. eta vs tors. theta energy: -108.474 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1473.441970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.441970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.585559 (E_RNA) where: Base-Base interactions energy: -1003.916 where: short stacking energy: -399.224 Base-Backbone interact. energy: -2.293 local terms energy: -477.375941 where: bonds (distance) C4'-P energy: -98.784 bonds (distance) P-C4' energy: -99.007 flat angles C4'-P-C4' energy: -90.994 flat angles P-C4'-P energy: -74.964 tors. eta vs tors. theta energy: -113.627 Dist. restrs. and SS energy: 10.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1331.627316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.627316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.016439 (E_RNA) where: Base-Base interactions energy: -903.488 where: short stacking energy: -374.825 Base-Backbone interact. energy: 4.679 local terms energy: -440.207730 where: bonds (distance) C4'-P energy: -89.483 bonds (distance) P-C4' energy: -96.968 flat angles C4'-P-C4' energy: -100.419 flat angles P-C4'-P energy: -63.280 tors. eta vs tors. theta energy: -90.058 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1308.203140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.203140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.897409 (E_RNA) where: Base-Base interactions energy: -925.691 where: short stacking energy: -368.097 Base-Backbone interact. energy: 1.912 local terms energy: -397.118089 where: bonds (distance) C4'-P energy: -74.859 bonds (distance) P-C4' energy: -88.859 flat angles C4'-P-C4' energy: -79.250 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -108.881 Dist. restrs. and SS energy: 12.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1165.769749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.769749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.386163 (E_RNA) where: Base-Base interactions energy: -814.565 where: short stacking energy: -321.503 Base-Backbone interact. energy: -2.597 local terms energy: -357.224986 where: bonds (distance) C4'-P energy: -74.842 bonds (distance) P-C4' energy: -82.340 flat angles C4'-P-C4' energy: -82.803 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1871.164789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.164789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.502227 (E_RNA) where: Base-Base interactions energy: -1288.258 where: short stacking energy: -558.761 Base-Backbone interact. energy: -0.852 local terms energy: -583.392342 where: bonds (distance) C4'-P energy: -101.050 bonds (distance) P-C4' energy: -115.138 flat angles C4'-P-C4' energy: -121.370 flat angles P-C4'-P energy: -81.738 tors. eta vs tors. theta energy: -164.097 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1760.998996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.998996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.760249 (E_RNA) where: Base-Base interactions energy: -1220.803 where: short stacking energy: -511.327 Base-Backbone interact. energy: 9.051 local terms energy: -550.008576 where: bonds (distance) C4'-P energy: -98.517 bonds (distance) P-C4' energy: -105.400 flat angles C4'-P-C4' energy: -116.948 flat angles P-C4'-P energy: -77.499 tors. eta vs tors. theta energy: -151.645 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1759.172138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.172138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.481385 (E_RNA) where: Base-Base interactions energy: -1201.581 where: short stacking energy: -492.867 Base-Backbone interact. energy: 2.804 local terms energy: -567.704968 where: bonds (distance) C4'-P energy: -106.259 bonds (distance) P-C4' energy: -113.926 flat angles C4'-P-C4' energy: -115.750 flat angles P-C4'-P energy: -83.921 tors. eta vs tors. theta energy: -147.848 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1621.471038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.471038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.006650 (E_RNA) where: Base-Base interactions energy: -1144.487 where: short stacking energy: -485.033 Base-Backbone interact. energy: 0.791 local terms energy: -480.310434 where: bonds (distance) C4'-P energy: -83.510 bonds (distance) P-C4' energy: -86.406 flat angles C4'-P-C4' energy: -121.097 flat angles P-C4'-P energy: -64.812 tors. eta vs tors. theta energy: -124.485 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1559.169493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.169493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.807804 (E_RNA) where: Base-Base interactions energy: -1092.443 where: short stacking energy: -434.577 Base-Backbone interact. energy: -2.171 local terms energy: -468.193531 where: bonds (distance) C4'-P energy: -92.549 bonds (distance) P-C4' energy: -82.489 flat angles C4'-P-C4' energy: -100.817 flat angles P-C4'-P energy: -63.846 tors. eta vs tors. theta energy: -128.492 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1525.734379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.734379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.359434 (E_RNA) where: Base-Base interactions energy: -1065.798 where: short stacking energy: -423.966 Base-Backbone interact. energy: -1.497 local terms energy: -464.064463 where: bonds (distance) C4'-P energy: -73.384 bonds (distance) P-C4' energy: -99.090 flat angles C4'-P-C4' energy: -99.142 flat angles P-C4'-P energy: -70.649 tors. eta vs tors. theta energy: -121.799 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1453.749332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.749332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.364230 (E_RNA) where: Base-Base interactions energy: -997.998 where: short stacking energy: -417.091 Base-Backbone interact. energy: -0.615 local terms energy: -462.751055 where: bonds (distance) C4'-P energy: -94.135 bonds (distance) P-C4' energy: -93.509 flat angles C4'-P-C4' energy: -101.930 flat angles P-C4'-P energy: -52.355 tors. eta vs tors. theta energy: -120.821 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1386.896712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.896712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.793009 (E_RNA) where: Base-Base interactions energy: -946.268 where: short stacking energy: -386.053 Base-Backbone interact. energy: 1.197 local terms energy: -444.722881 where: bonds (distance) C4'-P energy: -87.814 bonds (distance) P-C4' energy: -84.026 flat angles C4'-P-C4' energy: -99.581 flat angles P-C4'-P energy: -72.652 tors. eta vs tors. theta energy: -100.651 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1323.740832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.740832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.219886 (E_RNA) where: Base-Base interactions energy: -901.658 where: short stacking energy: -358.252 Base-Backbone interact. energy: -3.038 local terms energy: -430.524146 where: bonds (distance) C4'-P energy: -82.755 bonds (distance) P-C4' energy: -92.113 flat angles C4'-P-C4' energy: -89.137 flat angles P-C4'-P energy: -63.650 tors. eta vs tors. theta energy: -102.869 Dist. restrs. and SS energy: 11.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1204.346055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.346055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.393625 (E_RNA) where: Base-Base interactions energy: -836.699 where: short stacking energy: -334.730 Base-Backbone interact. energy: -2.665 local terms energy: -370.029163 where: bonds (distance) C4'-P energy: -81.854 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -94.640 flat angles P-C4'-P energy: -51.891 tors. eta vs tors. theta energy: -86.346 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1890.446583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.446583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.583174 (E_RNA) where: Base-Base interactions energy: -1306.921 where: short stacking energy: -562.493 Base-Backbone interact. energy: 0.595 local terms energy: -586.256970 where: bonds (distance) C4'-P energy: -111.622 bonds (distance) P-C4' energy: -103.821 flat angles C4'-P-C4' energy: -126.861 flat angles P-C4'-P energy: -79.097 tors. eta vs tors. theta energy: -164.856 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1775.466697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.466697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.904439 (E_RNA) where: Base-Base interactions energy: -1220.301 where: short stacking energy: -502.110 Base-Backbone interact. energy: -3.060 local terms energy: -552.543474 where: bonds (distance) C4'-P energy: -98.834 bonds (distance) P-C4' energy: -107.519 flat angles C4'-P-C4' energy: -117.850 flat angles P-C4'-P energy: -87.184 tors. eta vs tors. theta energy: -141.156 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1766.343365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.343365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.747485 (E_RNA) where: Base-Base interactions energy: -1228.020 where: short stacking energy: -508.358 Base-Backbone interact. energy: -2.214 local terms energy: -543.513379 where: bonds (distance) C4'-P energy: -96.210 bonds (distance) P-C4' energy: -106.526 flat angles C4'-P-C4' energy: -115.782 flat angles P-C4'-P energy: -83.680 tors. eta vs tors. theta energy: -141.316 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1621.263283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.263283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.610179 (E_RNA) where: Base-Base interactions energy: -1152.834 where: short stacking energy: -472.395 Base-Backbone interact. energy: -0.398 local terms energy: -470.377566 where: bonds (distance) C4'-P energy: -92.967 bonds (distance) P-C4' energy: -82.043 flat angles C4'-P-C4' energy: -106.403 flat angles P-C4'-P energy: -59.227 tors. eta vs tors. theta energy: -129.737 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1547.668839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.668839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.580356 (E_RNA) where: Base-Base interactions energy: -1066.687 where: short stacking energy: -424.689 Base-Backbone interact. energy: 0.866 local terms energy: -483.760107 where: bonds (distance) C4'-P energy: -102.061 bonds (distance) P-C4' energy: -79.655 flat angles C4'-P-C4' energy: -114.236 flat angles P-C4'-P energy: -77.447 tors. eta vs tors. theta energy: -110.361 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1539.775917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.775917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.029246 (E_RNA) where: Base-Base interactions energy: -1071.036 where: short stacking energy: -438.302 Base-Backbone interact. energy: 3.830 local terms energy: -474.822665 where: bonds (distance) C4'-P energy: -86.030 bonds (distance) P-C4' energy: -87.280 flat angles C4'-P-C4' energy: -108.906 flat angles P-C4'-P energy: -74.606 tors. eta vs tors. theta energy: -118.001 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1434.654582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.654582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.054180 (E_RNA) where: Base-Base interactions energy: -1000.662 where: short stacking energy: -424.843 Base-Backbone interact. energy: -2.510 local terms energy: -438.882462 where: bonds (distance) C4'-P energy: -74.811 bonds (distance) P-C4' energy: -72.618 flat angles C4'-P-C4' energy: -109.418 flat angles P-C4'-P energy: -65.909 tors. eta vs tors. theta energy: -116.127 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1358.197700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.197700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.937752 (E_RNA) where: Base-Base interactions energy: -948.496 where: short stacking energy: -376.208 Base-Backbone interact. energy: -1.544 local terms energy: -409.897162 where: bonds (distance) C4'-P energy: -82.513 bonds (distance) P-C4' energy: -93.093 flat angles C4'-P-C4' energy: -90.146 flat angles P-C4'-P energy: -47.601 tors. eta vs tors. theta energy: -96.544 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1321.213644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.213644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.476421 (E_RNA) where: Base-Base interactions energy: -916.269 where: short stacking energy: -388.698 Base-Backbone interact. energy: -2.552 local terms energy: -411.655847 where: bonds (distance) C4'-P energy: -83.651 bonds (distance) P-C4' energy: -77.071 flat angles C4'-P-C4' energy: -109.175 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -98.676 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1235.407219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.407219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.799219 (E_RNA) where: Base-Base interactions energy: -883.809 where: short stacking energy: -348.529 Base-Backbone interact. energy: 0.352 local terms energy: -356.341988 where: bonds (distance) C4'-P energy: -66.620 bonds (distance) P-C4' energy: -72.493 flat angles C4'-P-C4' energy: -93.171 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -79.176 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1869.236212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.236212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.954945 (E_RNA) where: Base-Base interactions energy: -1302.608 where: short stacking energy: -572.239 Base-Backbone interact. energy: 0.209 local terms energy: -568.556044 where: bonds (distance) C4'-P energy: -103.685 bonds (distance) P-C4' energy: -103.451 flat angles C4'-P-C4' energy: -125.656 flat angles P-C4'-P energy: -74.069 tors. eta vs tors. theta energy: -161.694 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1769.896487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.896487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.398203 (E_RNA) where: Base-Base interactions energy: -1237.840 where: short stacking energy: -508.128 Base-Backbone interact. energy: -0.649 local terms energy: -532.908698 where: bonds (distance) C4'-P energy: -88.301 bonds (distance) P-C4' energy: -104.693 flat angles C4'-P-C4' energy: -105.561 flat angles P-C4'-P energy: -85.827 tors. eta vs tors. theta energy: -148.528 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1750.040533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.040533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.183124 (E_RNA) where: Base-Base interactions energy: -1221.378 where: short stacking energy: -520.755 Base-Backbone interact. energy: 0.695 local terms energy: -536.500225 where: bonds (distance) C4'-P energy: -108.026 bonds (distance) P-C4' energy: -98.386 flat angles C4'-P-C4' energy: -108.415 flat angles P-C4'-P energy: -74.453 tors. eta vs tors. theta energy: -147.220 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1606.170614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.170614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.510221 (E_RNA) where: Base-Base interactions energy: -1112.687 where: short stacking energy: -434.310 Base-Backbone interact. energy: -0.529 local terms energy: -496.294014 where: bonds (distance) C4'-P energy: -90.307 bonds (distance) P-C4' energy: -102.569 flat angles C4'-P-C4' energy: -115.533 flat angles P-C4'-P energy: -66.295 tors. eta vs tors. theta energy: -121.591 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1541.906921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.906921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.392466 (E_RNA) where: Base-Base interactions energy: -1042.022 where: short stacking energy: -419.744 Base-Backbone interact. energy: -1.843 local terms energy: -500.527319 where: bonds (distance) C4'-P energy: -92.620 bonds (distance) P-C4' energy: -114.096 flat angles C4'-P-C4' energy: -99.981 flat angles P-C4'-P energy: -75.189 tors. eta vs tors. theta energy: -118.641 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1495.056631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.056631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.513070 (E_RNA) where: Base-Base interactions energy: -1045.883 where: short stacking energy: -431.005 Base-Backbone interact. energy: -3.112 local terms energy: -457.518066 where: bonds (distance) C4'-P energy: -83.942 bonds (distance) P-C4' energy: -84.014 flat angles C4'-P-C4' energy: -110.432 flat angles P-C4'-P energy: -60.079 tors. eta vs tors. theta energy: -119.051 Dist. restrs. and SS energy: 11.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1499.554450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.554450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.986481 (E_RNA) where: Base-Base interactions energy: -1039.419 where: short stacking energy: -413.809 Base-Backbone interact. energy: -2.118 local terms energy: -461.450178 where: bonds (distance) C4'-P energy: -76.771 bonds (distance) P-C4' energy: -98.698 flat angles C4'-P-C4' energy: -107.255 flat angles P-C4'-P energy: -58.712 tors. eta vs tors. theta energy: -120.014 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1369.257697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.257697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.509620 (E_RNA) where: Base-Base interactions energy: -972.058 where: short stacking energy: -371.681 Base-Backbone interact. energy: -1.924 local terms energy: -396.527839 where: bonds (distance) C4'-P energy: -82.969 bonds (distance) P-C4' energy: -94.563 flat angles C4'-P-C4' energy: -82.282 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -98.908 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1332.100067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.100067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.828684 (E_RNA) where: Base-Base interactions energy: -929.249 where: short stacking energy: -377.070 Base-Backbone interact. energy: -1.220 local terms energy: -410.360523 where: bonds (distance) C4'-P energy: -81.178 bonds (distance) P-C4' energy: -80.213 flat angles C4'-P-C4' energy: -87.565 flat angles P-C4'-P energy: -63.810 tors. eta vs tors. theta energy: -97.594 Dist. restrs. and SS energy: 8.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1173.227947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.227947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.536052 (E_RNA) where: Base-Base interactions energy: -829.006 where: short stacking energy: -323.606 Base-Backbone interact. energy: -0.496 local terms energy: -352.034009 where: bonds (distance) C4'-P energy: -70.694 bonds (distance) P-C4' energy: -81.922 flat angles C4'-P-C4' energy: -87.193 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -71.624 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1844.854613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.854613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.024358 (E_RNA) where: Base-Base interactions energy: -1276.313 where: short stacking energy: -544.074 Base-Backbone interact. energy: 0.680 local terms energy: -570.391132 where: bonds (distance) C4'-P energy: -104.085 bonds (distance) P-C4' energy: -109.632 flat angles C4'-P-C4' energy: -118.930 flat angles P-C4'-P energy: -79.287 tors. eta vs tors. theta energy: -158.456 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1756.119565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.119565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.390913 (E_RNA) where: Base-Base interactions energy: -1238.131 where: short stacking energy: -507.589 Base-Backbone interact. energy: 1.312 local terms energy: -520.572162 where: bonds (distance) C4'-P energy: -85.887 bonds (distance) P-C4' energy: -109.740 flat angles C4'-P-C4' energy: -115.879 flat angles P-C4'-P energy: -74.347 tors. eta vs tors. theta energy: -134.719 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1738.660487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.660487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.203696 (E_RNA) where: Base-Base interactions energy: -1217.563 where: short stacking energy: -504.282 Base-Backbone interact. energy: 0.059 local terms energy: -527.699011 where: bonds (distance) C4'-P energy: -89.738 bonds (distance) P-C4' energy: -101.361 flat angles C4'-P-C4' energy: -112.194 flat angles P-C4'-P energy: -73.762 tors. eta vs tors. theta energy: -150.645 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1596.486757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.486757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.459799 (E_RNA) where: Base-Base interactions energy: -1102.803 where: short stacking energy: -457.050 Base-Backbone interact. energy: -1.966 local terms energy: -498.690484 where: bonds (distance) C4'-P energy: -94.376 bonds (distance) P-C4' energy: -99.041 flat angles C4'-P-C4' energy: -101.795 flat angles P-C4'-P energy: -72.334 tors. eta vs tors. theta energy: -131.144 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1581.146558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.146558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.660381 (E_RNA) where: Base-Base interactions energy: -1097.582 where: short stacking energy: -448.182 Base-Backbone interact. energy: -0.427 local terms energy: -485.650555 where: bonds (distance) C4'-P energy: -106.575 bonds (distance) P-C4' energy: -76.233 flat angles C4'-P-C4' energy: -104.785 flat angles P-C4'-P energy: -74.041 tors. eta vs tors. theta energy: -124.017 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1545.537500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.537500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.212436 (E_RNA) where: Base-Base interactions energy: -1070.388 where: short stacking energy: -445.239 Base-Backbone interact. energy: -0.958 local terms energy: -483.866357 where: bonds (distance) C4'-P energy: -78.526 bonds (distance) P-C4' energy: -93.184 flat angles C4'-P-C4' energy: -107.584 flat angles P-C4'-P energy: -74.305 tors. eta vs tors. theta energy: -130.267 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1457.759256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.759256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.232892 (E_RNA) where: Base-Base interactions energy: -1016.976 where: short stacking energy: -427.836 Base-Backbone interact. energy: -1.537 local terms energy: -441.719669 where: bonds (distance) C4'-P energy: -85.705 bonds (distance) P-C4' energy: -87.629 flat angles C4'-P-C4' energy: -102.213 flat angles P-C4'-P energy: -58.514 tors. eta vs tors. theta energy: -107.659 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1433.339329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.339329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.931114 (E_RNA) where: Base-Base interactions energy: -988.314 where: short stacking energy: -399.553 Base-Backbone interact. energy: 0.426 local terms energy: -447.043156 where: bonds (distance) C4'-P energy: -89.247 bonds (distance) P-C4' energy: -98.551 flat angles C4'-P-C4' energy: -86.187 flat angles P-C4'-P energy: -58.730 tors. eta vs tors. theta energy: -114.328 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1359.996820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.996820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.451580 (E_RNA) where: Base-Base interactions energy: -971.273 where: short stacking energy: -388.146 Base-Backbone interact. energy: -1.050 local terms energy: -392.128102 where: bonds (distance) C4'-P energy: -71.509 bonds (distance) P-C4' energy: -76.666 flat angles C4'-P-C4' energy: -82.005 flat angles P-C4'-P energy: -60.457 tors. eta vs tors. theta energy: -101.490 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1170.099714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.099714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.518958 (E_RNA) where: Base-Base interactions energy: -817.235 where: short stacking energy: -321.470 Base-Backbone interact. energy: 1.898 local terms energy: -359.181809 where: bonds (distance) C4'-P energy: -84.160 bonds (distance) P-C4' energy: -79.007 flat angles C4'-P-C4' energy: -82.082 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -67.801 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1838.301449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.301449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.358529 (E_RNA) where: Base-Base interactions energy: -1280.181 where: short stacking energy: -542.032 Base-Backbone interact. energy: -1.765 local terms energy: -557.412365 where: bonds (distance) C4'-P energy: -99.471 bonds (distance) P-C4' energy: -107.945 flat angles C4'-P-C4' energy: -130.961 flat angles P-C4'-P energy: -69.408 tors. eta vs tors. theta energy: -149.627 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1788.928405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.928405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.483958 (E_RNA) where: Base-Base interactions energy: -1250.547 where: short stacking energy: -523.693 Base-Backbone interact. energy: 2.193 local terms energy: -548.130203 where: bonds (distance) C4'-P energy: -89.394 bonds (distance) P-C4' energy: -102.998 flat angles C4'-P-C4' energy: -108.003 flat angles P-C4'-P energy: -85.311 tors. eta vs tors. theta energy: -162.424 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1727.132877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.132877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.307594 (E_RNA) where: Base-Base interactions energy: -1195.326 where: short stacking energy: -502.720 Base-Backbone interact. energy: -2.036 local terms energy: -530.944880 where: bonds (distance) C4'-P energy: -101.710 bonds (distance) P-C4' energy: -99.389 flat angles C4'-P-C4' energy: -107.594 flat angles P-C4'-P energy: -76.058 tors. eta vs tors. theta energy: -146.195 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1615.943512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.943512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.668107 (E_RNA) where: Base-Base interactions energy: -1127.862 where: short stacking energy: -463.206 Base-Backbone interact. energy: -3.952 local terms energy: -486.854460 where: bonds (distance) C4'-P energy: -89.050 bonds (distance) P-C4' energy: -81.129 flat angles C4'-P-C4' energy: -110.922 flat angles P-C4'-P energy: -75.831 tors. eta vs tors. theta energy: -129.924 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1544.357299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.357299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.162087 (E_RNA) where: Base-Base interactions energy: -1070.419 where: short stacking energy: -441.831 Base-Backbone interact. energy: 1.410 local terms energy: -477.153064 where: bonds (distance) C4'-P energy: -94.779 bonds (distance) P-C4' energy: -80.210 flat angles C4'-P-C4' energy: -110.491 flat angles P-C4'-P energy: -69.075 tors. eta vs tors. theta energy: -122.598 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1522.502842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.502842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.460912 (E_RNA) where: Base-Base interactions energy: -1033.175 where: short stacking energy: -446.692 Base-Backbone interact. energy: 1.348 local terms energy: -499.634045 where: bonds (distance) C4'-P energy: -98.794 bonds (distance) P-C4' energy: -99.057 flat angles C4'-P-C4' energy: -104.610 flat angles P-C4'-P energy: -63.435 tors. eta vs tors. theta energy: -133.738 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1436.309623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.309623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.859565 (E_RNA) where: Base-Base interactions energy: -1010.326 where: short stacking energy: -398.965 Base-Backbone interact. energy: -3.179 local terms energy: -426.355533 where: bonds (distance) C4'-P energy: -90.063 bonds (distance) P-C4' energy: -85.487 flat angles C4'-P-C4' energy: -99.586 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -98.821 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1394.289492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.289492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.354545 (E_RNA) where: Base-Base interactions energy: -959.938 where: short stacking energy: -388.771 Base-Backbone interact. energy: 1.720 local terms energy: -441.136727 where: bonds (distance) C4'-P energy: -76.426 bonds (distance) P-C4' energy: -86.207 flat angles C4'-P-C4' energy: -96.566 flat angles P-C4'-P energy: -70.380 tors. eta vs tors. theta energy: -111.557 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1359.416685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.416685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.682868 (E_RNA) where: Base-Base interactions energy: -965.156 where: short stacking energy: -378.366 Base-Backbone interact. energy: -1.451 local terms energy: -396.075311 where: bonds (distance) C4'-P energy: -79.958 bonds (distance) P-C4' energy: -90.134 flat angles C4'-P-C4' energy: -69.519 flat angles P-C4'-P energy: -54.089 tors. eta vs tors. theta energy: -102.375 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1213.776899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.776899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.976338 (E_RNA) where: Base-Base interactions energy: -844.769 where: short stacking energy: -334.515 Base-Backbone interact. energy: -1.327 local terms energy: -371.880136 where: bonds (distance) C4'-P energy: -86.624 bonds (distance) P-C4' energy: -87.399 flat angles C4'-P-C4' energy: -89.918 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -72.040 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1848.988627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.988627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.147651 (E_RNA) where: Base-Base interactions energy: -1268.856 where: short stacking energy: -540.486 Base-Backbone interact. energy: -1.425 local terms energy: -579.866307 where: bonds (distance) C4'-P energy: -96.680 bonds (distance) P-C4' energy: -114.565 flat angles C4'-P-C4' energy: -129.904 flat angles P-C4'-P energy: -83.087 tors. eta vs tors. theta energy: -155.631 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1805.680857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.680857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.623177 (E_RNA) where: Base-Base interactions energy: -1248.346 where: short stacking energy: -528.942 Base-Backbone interact. energy: -4.006 local terms energy: -561.270608 where: bonds (distance) C4'-P energy: -108.417 bonds (distance) P-C4' energy: -98.719 flat angles C4'-P-C4' energy: -124.014 flat angles P-C4'-P energy: -77.741 tors. eta vs tors. theta energy: -152.379 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1736.232804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.232804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.419020 (E_RNA) where: Base-Base interactions energy: -1208.521 where: short stacking energy: -509.611 Base-Backbone interact. energy: -2.157 local terms energy: -526.740225 where: bonds (distance) C4'-P energy: -99.761 bonds (distance) P-C4' energy: -99.250 flat angles C4'-P-C4' energy: -111.570 flat angles P-C4'-P energy: -69.041 tors. eta vs tors. theta energy: -147.117 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1667.082698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.082698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.657332 (E_RNA) where: Base-Base interactions energy: -1164.352 where: short stacking energy: -489.268 Base-Backbone interact. energy: -2.789 local terms energy: -502.516477 where: bonds (distance) C4'-P energy: -95.639 bonds (distance) P-C4' energy: -102.383 flat angles C4'-P-C4' energy: -109.009 flat angles P-C4'-P energy: -61.090 tors. eta vs tors. theta energy: -134.395 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1562.062328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.062328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.578031 (E_RNA) where: Base-Base interactions energy: -1088.817 where: short stacking energy: -467.151 Base-Backbone interact. energy: -1.517 local terms energy: -475.244110 where: bonds (distance) C4'-P energy: -98.334 bonds (distance) P-C4' energy: -82.745 flat angles C4'-P-C4' energy: -105.826 flat angles P-C4'-P energy: -59.855 tors. eta vs tors. theta energy: -128.484 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1575.732521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.732521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.475420 (E_RNA) where: Base-Base interactions energy: -1095.758 where: short stacking energy: -473.968 Base-Backbone interact. energy: -2.102 local terms energy: -486.615367 where: bonds (distance) C4'-P energy: -97.067 bonds (distance) P-C4' energy: -77.184 flat angles C4'-P-C4' energy: -103.475 flat angles P-C4'-P energy: -68.006 tors. eta vs tors. theta energy: -140.883 Dist. restrs. and SS energy: 8.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1444.476120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.476120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.747409 (E_RNA) where: Base-Base interactions energy: -1008.034 where: short stacking energy: -401.751 Base-Backbone interact. energy: -0.998 local terms energy: -437.715682 where: bonds (distance) C4'-P energy: -86.152 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -100.392 flat angles P-C4'-P energy: -65.220 tors. eta vs tors. theta energy: -116.097 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1402.477304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.477304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.795607 (E_RNA) where: Base-Base interactions energy: -981.619 where: short stacking energy: -402.795 Base-Backbone interact. energy: -0.002 local terms energy: -429.174390 where: bonds (distance) C4'-P energy: -76.048 bonds (distance) P-C4' energy: -96.842 flat angles C4'-P-C4' energy: -85.086 flat angles P-C4'-P energy: -65.840 tors. eta vs tors. theta energy: -105.358 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1330.404342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.404342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.632627 (E_RNA) where: Base-Base interactions energy: -885.638 where: short stacking energy: -366.099 Base-Backbone interact. energy: -0.892 local terms energy: -450.102169 where: bonds (distance) C4'-P energy: -88.958 bonds (distance) P-C4' energy: -102.410 flat angles C4'-P-C4' energy: -101.074 flat angles P-C4'-P energy: -53.292 tors. eta vs tors. theta energy: -104.369 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1185.066423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.066423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.361831 (E_RNA) where: Base-Base interactions energy: -814.712 where: short stacking energy: -299.582 Base-Backbone interact. energy: 1.722 local terms energy: -378.370945 where: bonds (distance) C4'-P energy: -66.739 bonds (distance) P-C4' energy: -95.818 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -59.339 tors. eta vs tors. theta energy: -73.824 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1852.005223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.005223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.480435 (E_RNA) where: Base-Base interactions energy: -1259.266 where: short stacking energy: -531.270 Base-Backbone interact. energy: -1.737 local terms energy: -592.477500 where: bonds (distance) C4'-P energy: -109.677 bonds (distance) P-C4' energy: -119.320 flat angles C4'-P-C4' energy: -124.063 flat angles P-C4'-P energy: -79.344 tors. eta vs tors. theta energy: -160.073 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1801.214856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.214856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.436212 (E_RNA) where: Base-Base interactions energy: -1243.853 where: short stacking energy: -539.765 Base-Backbone interact. energy: -2.473 local terms energy: -563.110375 where: bonds (distance) C4'-P energy: -109.391 bonds (distance) P-C4' energy: -108.247 flat angles C4'-P-C4' energy: -112.292 flat angles P-C4'-P energy: -81.054 tors. eta vs tors. theta energy: -152.127 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1755.115121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.115121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.097210 (E_RNA) where: Base-Base interactions energy: -1183.227 where: short stacking energy: -499.292 Base-Backbone interact. energy: -2.891 local terms energy: -570.979070 where: bonds (distance) C4'-P energy: -107.044 bonds (distance) P-C4' energy: -111.172 flat angles C4'-P-C4' energy: -123.622 flat angles P-C4'-P energy: -73.381 tors. eta vs tors. theta energy: -155.760 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1652.183335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.183335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.891011 (E_RNA) where: Base-Base interactions energy: -1160.598 where: short stacking energy: -472.943 Base-Backbone interact. energy: -3.198 local terms energy: -490.094424 where: bonds (distance) C4'-P energy: -92.292 bonds (distance) P-C4' energy: -99.781 flat angles C4'-P-C4' energy: -117.680 flat angles P-C4'-P energy: -61.459 tors. eta vs tors. theta energy: -118.882 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1584.416428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.416428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.444711 (E_RNA) where: Base-Base interactions energy: -1098.590 where: short stacking energy: -470.072 Base-Backbone interact. energy: -2.850 local terms energy: -485.004012 where: bonds (distance) C4'-P energy: -87.953 bonds (distance) P-C4' energy: -103.604 flat angles C4'-P-C4' energy: -102.445 flat angles P-C4'-P energy: -62.915 tors. eta vs tors. theta energy: -128.087 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1560.719194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.719194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.534904 (E_RNA) where: Base-Base interactions energy: -1104.143 where: short stacking energy: -440.289 Base-Backbone interact. energy: -2.031 local terms energy: -460.360483 where: bonds (distance) C4'-P energy: -81.299 bonds (distance) P-C4' energy: -88.616 flat angles C4'-P-C4' energy: -103.096 flat angles P-C4'-P energy: -54.021 tors. eta vs tors. theta energy: -133.329 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1457.629854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.629854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.592956 (E_RNA) where: Base-Base interactions energy: -1004.439 where: short stacking energy: -410.882 Base-Backbone interact. energy: 3.078 local terms energy: -458.232392 where: bonds (distance) C4'-P energy: -79.691 bonds (distance) P-C4' energy: -94.920 flat angles C4'-P-C4' energy: -102.527 flat angles P-C4'-P energy: -75.946 tors. eta vs tors. theta energy: -105.149 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1343.963687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.963687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.788618 (E_RNA) where: Base-Base interactions energy: -920.624 where: short stacking energy: -384.558 Base-Backbone interact. energy: 0.497 local terms energy: -431.661917 where: bonds (distance) C4'-P energy: -73.467 bonds (distance) P-C4' energy: -84.896 flat angles C4'-P-C4' energy: -106.365 flat angles P-C4'-P energy: -66.570 tors. eta vs tors. theta energy: -100.364 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1369.435503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.435503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.285097 (E_RNA) where: Base-Base interactions energy: -966.398 where: short stacking energy: -402.422 Base-Backbone interact. energy: -1.396 local terms energy: -412.491556 where: bonds (distance) C4'-P energy: -76.892 bonds (distance) P-C4' energy: -88.414 flat angles C4'-P-C4' energy: -92.939 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -112.703 Dist. restrs. and SS energy: 10.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1178.376785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.376785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.057748 (E_RNA) where: Base-Base interactions energy: -803.192 where: short stacking energy: -325.107 Base-Backbone interact. energy: 2.509 local terms energy: -382.374964 where: bonds (distance) C4'-P energy: -100.613 bonds (distance) P-C4' energy: -74.752 flat angles C4'-P-C4' energy: -85.993 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -73.150 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1852.974664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.974664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.744144 (E_RNA) where: Base-Base interactions energy: -1305.851 where: short stacking energy: -544.799 Base-Backbone interact. energy: -1.332 local terms energy: -546.561629 where: bonds (distance) C4'-P energy: -110.573 bonds (distance) P-C4' energy: -93.601 flat angles C4'-P-C4' energy: -118.181 flat angles P-C4'-P energy: -71.377 tors. eta vs tors. theta energy: -152.830 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1790.845199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.845199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.306948 (E_RNA) where: Base-Base interactions energy: -1247.212 where: short stacking energy: -514.969 Base-Backbone interact. energy: -2.515 local terms energy: -547.580721 where: bonds (distance) C4'-P energy: -105.385 bonds (distance) P-C4' energy: -107.068 flat angles C4'-P-C4' energy: -108.946 flat angles P-C4'-P energy: -77.167 tors. eta vs tors. theta energy: -149.015 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1740.626839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.626839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.718531 (E_RNA) where: Base-Base interactions energy: -1200.505 where: short stacking energy: -514.608 Base-Backbone interact. energy: -0.999 local terms energy: -541.214484 where: bonds (distance) C4'-P energy: -90.941 bonds (distance) P-C4' energy: -100.339 flat angles C4'-P-C4' energy: -119.372 flat angles P-C4'-P energy: -75.949 tors. eta vs tors. theta energy: -154.613 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1596.863425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.863425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.943205 (E_RNA) where: Base-Base interactions energy: -1110.255 where: short stacking energy: -463.047 Base-Backbone interact. energy: -3.677 local terms energy: -487.010437 where: bonds (distance) C4'-P energy: -93.734 bonds (distance) P-C4' energy: -97.493 flat angles C4'-P-C4' energy: -100.774 flat angles P-C4'-P energy: -69.727 tors. eta vs tors. theta energy: -125.282 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1576.314453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.314453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.196564 (E_RNA) where: Base-Base interactions energy: -1096.303 where: short stacking energy: -476.820 Base-Backbone interact. energy: 8.302 local terms energy: -490.196003 where: bonds (distance) C4'-P energy: -89.784 bonds (distance) P-C4' energy: -81.943 flat angles C4'-P-C4' energy: -115.330 flat angles P-C4'-P energy: -66.828 tors. eta vs tors. theta energy: -136.312 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1575.148089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.148089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.249174 (E_RNA) where: Base-Base interactions energy: -1102.503 where: short stacking energy: -436.385 Base-Backbone interact. energy: -0.420 local terms energy: -478.325686 where: bonds (distance) C4'-P energy: -84.127 bonds (distance) P-C4' energy: -95.012 flat angles C4'-P-C4' energy: -101.848 flat angles P-C4'-P energy: -65.660 tors. eta vs tors. theta energy: -131.680 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1502.388599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.388599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.061928 (E_RNA) where: Base-Base interactions energy: -1027.284 where: short stacking energy: -414.320 Base-Backbone interact. energy: -4.241 local terms energy: -474.536422 where: bonds (distance) C4'-P energy: -94.913 bonds (distance) P-C4' energy: -86.776 flat angles C4'-P-C4' energy: -92.807 flat angles P-C4'-P energy: -71.170 tors. eta vs tors. theta energy: -128.870 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1321.439289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.439289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.721713 (E_RNA) where: Base-Base interactions energy: -943.432 where: short stacking energy: -382.606 Base-Backbone interact. energy: -1.232 local terms energy: -387.058294 where: bonds (distance) C4'-P energy: -72.077 bonds (distance) P-C4' energy: -72.393 flat angles C4'-P-C4' energy: -91.040 flat angles P-C4'-P energy: -56.915 tors. eta vs tors. theta energy: -94.634 Dist. restrs. and SS energy: 10.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1293.259258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.259258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.710384 (E_RNA) where: Base-Base interactions energy: -908.259 where: short stacking energy: -373.013 Base-Backbone interact. energy: -2.596 local terms energy: -396.855770 where: bonds (distance) C4'-P energy: -76.714 bonds (distance) P-C4' energy: -84.558 flat angles C4'-P-C4' energy: -79.401 flat angles P-C4'-P energy: -55.670 tors. eta vs tors. theta energy: -100.513 Dist. restrs. and SS energy: 14.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1170.191382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.191382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.390745 (E_RNA) where: Base-Base interactions energy: -840.197 where: short stacking energy: -345.921 Base-Backbone interact. energy: 6.362 local terms energy: -343.555032 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -71.053 flat angles C4'-P-C4' energy: -88.661 flat angles P-C4'-P energy: -47.451 tors. eta vs tors. theta energy: -79.896 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1848.422563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.422563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.485377 (E_RNA) where: Base-Base interactions energy: -1296.475 where: short stacking energy: -540.366 Base-Backbone interact. energy: -0.740 local terms energy: -553.270583 where: bonds (distance) C4'-P energy: -117.295 bonds (distance) P-C4' energy: -90.853 flat angles C4'-P-C4' energy: -107.464 flat angles P-C4'-P energy: -84.242 tors. eta vs tors. theta energy: -153.417 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1792.670750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.670750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.647878 (E_RNA) where: Base-Base interactions energy: -1240.837 where: short stacking energy: -514.704 Base-Backbone interact. energy: -0.654 local terms energy: -558.157135 where: bonds (distance) C4'-P energy: -99.629 bonds (distance) P-C4' energy: -109.216 flat angles C4'-P-C4' energy: -113.440 flat angles P-C4'-P energy: -84.421 tors. eta vs tors. theta energy: -151.451 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1715.559279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.559279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.063216 (E_RNA) where: Base-Base interactions energy: -1181.946 where: short stacking energy: -505.420 Base-Backbone interact. energy: -2.298 local terms energy: -532.819005 where: bonds (distance) C4'-P energy: -100.546 bonds (distance) P-C4' energy: -98.184 flat angles C4'-P-C4' energy: -110.569 flat angles P-C4'-P energy: -75.540 tors. eta vs tors. theta energy: -147.980 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1670.448233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.448233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.541725 (E_RNA) where: Base-Base interactions energy: -1137.106 where: short stacking energy: -477.144 Base-Backbone interact. energy: -3.607 local terms energy: -530.828895 where: bonds (distance) C4'-P energy: -95.114 bonds (distance) P-C4' energy: -99.355 flat angles C4'-P-C4' energy: -118.736 flat angles P-C4'-P energy: -73.168 tors. eta vs tors. theta energy: -144.455 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1557.947098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.947098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.561056 (E_RNA) where: Base-Base interactions energy: -1098.725 where: short stacking energy: -439.441 Base-Backbone interact. energy: -0.317 local terms energy: -463.518561 where: bonds (distance) C4'-P energy: -88.596 bonds (distance) P-C4' energy: -88.743 flat angles C4'-P-C4' energy: -94.228 flat angles P-C4'-P energy: -72.379 tors. eta vs tors. theta energy: -119.573 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1547.788508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.788508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.233607 (E_RNA) where: Base-Base interactions energy: -1073.210 where: short stacking energy: -431.384 Base-Backbone interact. energy: -2.047 local terms energy: -479.976445 where: bonds (distance) C4'-P energy: -82.452 bonds (distance) P-C4' energy: -85.866 flat angles C4'-P-C4' energy: -108.710 flat angles P-C4'-P energy: -68.057 tors. eta vs tors. theta energy: -134.890 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1504.588603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.588603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.239039 (E_RNA) where: Base-Base interactions energy: -1023.353 where: short stacking energy: -430.667 Base-Backbone interact. energy: -2.258 local terms energy: -481.627493 where: bonds (distance) C4'-P energy: -89.167 bonds (distance) P-C4' energy: -87.722 flat angles C4'-P-C4' energy: -112.750 flat angles P-C4'-P energy: -67.590 tors. eta vs tors. theta energy: -124.400 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1349.580193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.580193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.471537 (E_RNA) where: Base-Base interactions energy: -917.287 where: short stacking energy: -379.980 Base-Backbone interact. energy: -0.066 local terms energy: -440.117638 where: bonds (distance) C4'-P energy: -93.107 bonds (distance) P-C4' energy: -89.671 flat angles C4'-P-C4' energy: -91.178 flat angles P-C4'-P energy: -64.628 tors. eta vs tors. theta energy: -101.534 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1331.399870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.399870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.189184 (E_RNA) where: Base-Base interactions energy: -933.705 where: short stacking energy: -384.588 Base-Backbone interact. energy: -0.329 local terms energy: -402.154995 where: bonds (distance) C4'-P energy: -64.837 bonds (distance) P-C4' energy: -78.405 flat angles C4'-P-C4' energy: -103.687 flat angles P-C4'-P energy: -51.012 tors. eta vs tors. theta energy: -104.214 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1126.369192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.369192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.340876 (E_RNA) where: Base-Base interactions energy: -791.169 where: short stacking energy: -278.938 Base-Backbone interact. energy: -2.155 local terms energy: -339.016737 where: bonds (distance) C4'-P energy: -74.319 bonds (distance) P-C4' energy: -77.585 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -49.805 tors. eta vs tors. theta energy: -67.512 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1835.103430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.103430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.331342 (E_RNA) where: Base-Base interactions energy: -1267.533 where: short stacking energy: -541.492 Base-Backbone interact. energy: -0.011 local terms energy: -574.787409 where: bonds (distance) C4'-P energy: -106.256 bonds (distance) P-C4' energy: -108.298 flat angles C4'-P-C4' energy: -128.369 flat angles P-C4'-P energy: -70.962 tors. eta vs tors. theta energy: -160.903 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1810.632850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.632850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.516533 (E_RNA) where: Base-Base interactions energy: -1270.478 where: short stacking energy: -528.585 Base-Backbone interact. energy: 1.043 local terms energy: -542.081466 where: bonds (distance) C4'-P energy: -90.022 bonds (distance) P-C4' energy: -109.498 flat angles C4'-P-C4' energy: -109.903 flat angles P-C4'-P energy: -77.554 tors. eta vs tors. theta energy: -155.106 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1733.012237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.012237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.509874 (E_RNA) where: Base-Base interactions energy: -1196.663 where: short stacking energy: -504.991 Base-Backbone interact. energy: -1.840 local terms energy: -536.006078 where: bonds (distance) C4'-P energy: -99.380 bonds (distance) P-C4' energy: -98.976 flat angles C4'-P-C4' energy: -110.283 flat angles P-C4'-P energy: -73.064 tors. eta vs tors. theta energy: -154.302 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1611.079964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.079964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.010593 (E_RNA) where: Base-Base interactions energy: -1116.850 where: short stacking energy: -481.386 Base-Backbone interact. energy: 0.648 local terms energy: -497.809089 where: bonds (distance) C4'-P energy: -80.690 bonds (distance) P-C4' energy: -110.988 flat angles C4'-P-C4' energy: -108.769 flat angles P-C4'-P energy: -61.484 tors. eta vs tors. theta energy: -135.878 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1557.181780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.181780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.707628 (E_RNA) where: Base-Base interactions energy: -1118.929 where: short stacking energy: -448.465 Base-Backbone interact. energy: 1.315 local terms energy: -442.094403 where: bonds (distance) C4'-P energy: -65.615 bonds (distance) P-C4' energy: -95.285 flat angles C4'-P-C4' energy: -100.978 flat angles P-C4'-P energy: -61.307 tors. eta vs tors. theta energy: -118.908 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1552.921672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.921672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.088929 (E_RNA) where: Base-Base interactions energy: -1066.779 where: short stacking energy: -439.555 Base-Backbone interact. energy: -2.463 local terms energy: -489.846739 where: bonds (distance) C4'-P energy: -90.758 bonds (distance) P-C4' energy: -82.158 flat angles C4'-P-C4' energy: -102.119 flat angles P-C4'-P energy: -82.337 tors. eta vs tors. theta energy: -132.473 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1517.473071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.473071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.979388 (E_RNA) where: Base-Base interactions energy: -1055.300 where: short stacking energy: -412.401 Base-Backbone interact. energy: -2.541 local terms energy: -464.138448 where: bonds (distance) C4'-P energy: -89.761 bonds (distance) P-C4' energy: -87.678 flat angles C4'-P-C4' energy: -106.524 flat angles P-C4'-P energy: -65.111 tors. eta vs tors. theta energy: -115.064 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1347.047593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.047593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.277832 (E_RNA) where: Base-Base interactions energy: -950.209 where: short stacking energy: -379.043 Base-Backbone interact. energy: 1.829 local terms energy: -402.897517 where: bonds (distance) C4'-P energy: -76.891 bonds (distance) P-C4' energy: -78.462 flat angles C4'-P-C4' energy: -102.452 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -102.715 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1348.582605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.582605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.904876 (E_RNA) where: Base-Base interactions energy: -955.981 where: short stacking energy: -395.382 Base-Backbone interact. energy: 0.415 local terms energy: -401.338551 where: bonds (distance) C4'-P energy: -70.930 bonds (distance) P-C4' energy: -80.737 flat angles C4'-P-C4' energy: -98.447 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -107.556 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1233.140347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.140347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.356794 (E_RNA) where: Base-Base interactions energy: -866.756 where: short stacking energy: -350.955 Base-Backbone interact. energy: 10.489 local terms energy: -384.090616 where: bonds (distance) C4'-P energy: -81.397 bonds (distance) P-C4' energy: -79.113 flat angles C4'-P-C4' energy: -78.083 flat angles P-C4'-P energy: -62.960 tors. eta vs tors. theta energy: -82.538 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1862.321716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.321716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.992004 (E_RNA) where: Base-Base interactions energy: -1301.081 where: short stacking energy: -548.091 Base-Backbone interact. energy: -3.119 local terms energy: -564.792084 where: bonds (distance) C4'-P energy: -110.925 bonds (distance) P-C4' energy: -102.535 flat angles C4'-P-C4' energy: -116.416 flat angles P-C4'-P energy: -79.060 tors. eta vs tors. theta energy: -155.857 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1838.912041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.912041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.826992 (E_RNA) where: Base-Base interactions energy: -1269.706 where: short stacking energy: -541.821 Base-Backbone interact. energy: 2.352 local terms energy: -573.473476 where: bonds (distance) C4'-P energy: -102.484 bonds (distance) P-C4' energy: -112.152 flat angles C4'-P-C4' energy: -122.145 flat angles P-C4'-P energy: -76.335 tors. eta vs tors. theta energy: -160.357 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1738.178691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.178691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.690741 (E_RNA) where: Base-Base interactions energy: -1222.097 where: short stacking energy: -494.503 Base-Backbone interact. energy: -3.127 local terms energy: -513.467479 where: bonds (distance) C4'-P energy: -96.588 bonds (distance) P-C4' energy: -92.896 flat angles C4'-P-C4' energy: -110.689 flat angles P-C4'-P energy: -75.944 tors. eta vs tors. theta energy: -137.351 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1619.019263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.019263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.859859 (E_RNA) where: Base-Base interactions energy: -1120.338 where: short stacking energy: -451.560 Base-Backbone interact. energy: -0.885 local terms energy: -502.636623 where: bonds (distance) C4'-P energy: -104.891 bonds (distance) P-C4' energy: -98.422 flat angles C4'-P-C4' energy: -99.770 flat angles P-C4'-P energy: -69.819 tors. eta vs tors. theta energy: -129.735 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1539.510139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.510139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.663961 (E_RNA) where: Base-Base interactions energy: -1072.560 where: short stacking energy: -471.347 Base-Backbone interact. energy: 0.698 local terms energy: -469.802328 where: bonds (distance) C4'-P energy: -93.345 bonds (distance) P-C4' energy: -92.136 flat angles C4'-P-C4' energy: -100.509 flat angles P-C4'-P energy: -54.933 tors. eta vs tors. theta energy: -128.879 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1537.490991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.490991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.365550 (E_RNA) where: Base-Base interactions energy: -1054.391 where: short stacking energy: -430.323 Base-Backbone interact. energy: -0.576 local terms energy: -491.398830 where: bonds (distance) C4'-P energy: -101.806 bonds (distance) P-C4' energy: -98.754 flat angles C4'-P-C4' energy: -97.332 flat angles P-C4'-P energy: -75.071 tors. eta vs tors. theta energy: -118.435 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1459.163279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.163279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.604919 (E_RNA) where: Base-Base interactions energy: -1025.199 where: short stacking energy: -415.947 Base-Backbone interact. energy: -1.056 local terms energy: -437.349919 where: bonds (distance) C4'-P energy: -71.923 bonds (distance) P-C4' energy: -94.495 flat angles C4'-P-C4' energy: -102.597 flat angles P-C4'-P energy: -52.565 tors. eta vs tors. theta energy: -115.770 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1382.918488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.918488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.420573 (E_RNA) where: Base-Base interactions energy: -950.556 where: short stacking energy: -374.585 Base-Backbone interact. energy: -2.424 local terms energy: -432.440556 where: bonds (distance) C4'-P energy: -92.327 bonds (distance) P-C4' energy: -86.780 flat angles C4'-P-C4' energy: -92.446 flat angles P-C4'-P energy: -61.421 tors. eta vs tors. theta energy: -99.466 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1319.901567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.901567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.709699 (E_RNA) where: Base-Base interactions energy: -930.510 where: short stacking energy: -373.160 Base-Backbone interact. energy: -1.431 local terms energy: -396.768860 where: bonds (distance) C4'-P energy: -59.969 bonds (distance) P-C4' energy: -83.765 flat angles C4'-P-C4' energy: -92.169 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -115.638 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1185.688554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.688554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.937276 (E_RNA) where: Base-Base interactions energy: -841.128 where: short stacking energy: -330.897 Base-Backbone interact. energy: 3.313 local terms energy: -353.123096 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -77.222 flat angles C4'-P-C4' energy: -94.991 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -80.407 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1876.024735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.024735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.141599 (E_RNA) where: Base-Base interactions energy: -1300.176 where: short stacking energy: -559.954 Base-Backbone interact. energy: -2.805 local terms energy: -574.160383 where: bonds (distance) C4'-P energy: -100.570 bonds (distance) P-C4' energy: -115.683 flat angles C4'-P-C4' energy: -118.375 flat angles P-C4'-P energy: -80.426 tors. eta vs tors. theta energy: -159.106 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1787.301849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.301849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.662489 (E_RNA) where: Base-Base interactions energy: -1252.407 where: short stacking energy: -523.200 Base-Backbone interact. energy: 3.246 local terms energy: -545.501205 where: bonds (distance) C4'-P energy: -99.069 bonds (distance) P-C4' energy: -97.323 flat angles C4'-P-C4' energy: -123.029 flat angles P-C4'-P energy: -78.151 tors. eta vs tors. theta energy: -147.928 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1711.520554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.520554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.490827 (E_RNA) where: Base-Base interactions energy: -1183.517 where: short stacking energy: -502.307 Base-Backbone interact. energy: -4.984 local terms energy: -524.990028 where: bonds (distance) C4'-P energy: -93.539 bonds (distance) P-C4' energy: -106.882 flat angles C4'-P-C4' energy: -103.732 flat angles P-C4'-P energy: -72.151 tors. eta vs tors. theta energy: -148.686 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1614.448211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.448211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.182719 (E_RNA) where: Base-Base interactions energy: -1129.769 where: short stacking energy: -448.760 Base-Backbone interact. energy: -0.326 local terms energy: -488.087105 where: bonds (distance) C4'-P energy: -92.774 bonds (distance) P-C4' energy: -97.670 flat angles C4'-P-C4' energy: -109.245 flat angles P-C4'-P energy: -61.186 tors. eta vs tors. theta energy: -127.213 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1559.088418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.088418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.379470 (E_RNA) where: Base-Base interactions energy: -1091.480 where: short stacking energy: -461.973 Base-Backbone interact. energy: -3.635 local terms energy: -468.264112 where: bonds (distance) C4'-P energy: -85.645 bonds (distance) P-C4' energy: -87.114 flat angles C4'-P-C4' energy: -101.147 flat angles P-C4'-P energy: -60.820 tors. eta vs tors. theta energy: -133.538 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1498.531647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.531647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.893369 (E_RNA) where: Base-Base interactions energy: -1017.473 where: short stacking energy: -413.012 Base-Backbone interact. energy: -4.779 local terms energy: -482.641628 where: bonds (distance) C4'-P energy: -90.473 bonds (distance) P-C4' energy: -101.857 flat angles C4'-P-C4' energy: -103.202 flat angles P-C4'-P energy: -68.893 tors. eta vs tors. theta energy: -118.217 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1430.683644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.683644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.832352 (E_RNA) where: Base-Base interactions energy: -998.309 where: short stacking energy: -423.137 Base-Backbone interact. energy: -1.410 local terms energy: -439.112929 where: bonds (distance) C4'-P energy: -73.530 bonds (distance) P-C4' energy: -80.221 flat angles C4'-P-C4' energy: -106.891 flat angles P-C4'-P energy: -75.069 tors. eta vs tors. theta energy: -103.402 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1405.017676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.017676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.479274 (E_RNA) where: Base-Base interactions energy: -970.225 where: short stacking energy: -396.637 Base-Backbone interact. energy: 0.753 local terms energy: -438.006974 where: bonds (distance) C4'-P energy: -91.283 bonds (distance) P-C4' energy: -96.554 flat angles C4'-P-C4' energy: -92.305 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -107.615 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1286.416979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.416979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.258728 (E_RNA) where: Base-Base interactions energy: -894.119 where: short stacking energy: -365.973 Base-Backbone interact. energy: 0.242 local terms energy: -398.381380 where: bonds (distance) C4'-P energy: -81.381 bonds (distance) P-C4' energy: -67.334 flat angles C4'-P-C4' energy: -99.827 flat angles P-C4'-P energy: -58.407 tors. eta vs tors. theta energy: -91.432 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1202.271053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.271053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.820725 (E_RNA) where: Base-Base interactions energy: -865.315 where: short stacking energy: -348.564 Base-Backbone interact. energy: 1.441 local terms energy: -341.946527 where: bonds (distance) C4'-P energy: -66.795 bonds (distance) P-C4' energy: -76.781 flat angles C4'-P-C4' energy: -88.633 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -77.099 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1855.390221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.390221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.629385 (E_RNA) where: Base-Base interactions energy: -1281.631 where: short stacking energy: -550.595 Base-Backbone interact. energy: -1.307 local terms energy: -573.691691 where: bonds (distance) C4'-P energy: -103.554 bonds (distance) P-C4' energy: -112.866 flat angles C4'-P-C4' energy: -126.438 flat angles P-C4'-P energy: -73.520 tors. eta vs tors. theta energy: -157.314 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1796.164568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.164568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.089709 (E_RNA) where: Base-Base interactions energy: -1267.118 where: short stacking energy: -540.271 Base-Backbone interact. energy: -0.385 local terms energy: -535.587548 where: bonds (distance) C4'-P energy: -86.822 bonds (distance) P-C4' energy: -96.571 flat angles C4'-P-C4' energy: -124.925 flat angles P-C4'-P energy: -75.944 tors. eta vs tors. theta energy: -151.326 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1752.876092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.876092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.935095 (E_RNA) where: Base-Base interactions energy: -1202.843 where: short stacking energy: -502.194 Base-Backbone interact. energy: -2.524 local terms energy: -548.567673 where: bonds (distance) C4'-P energy: -109.378 bonds (distance) P-C4' energy: -98.586 flat angles C4'-P-C4' energy: -118.823 flat angles P-C4'-P energy: -71.818 tors. eta vs tors. theta energy: -149.964 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1660.512303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.512303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.340704 (E_RNA) where: Base-Base interactions energy: -1167.530 where: short stacking energy: -469.413 Base-Backbone interact. energy: 1.636 local terms energy: -499.446233 where: bonds (distance) C4'-P energy: -103.340 bonds (distance) P-C4' energy: -94.412 flat angles C4'-P-C4' energy: -99.462 flat angles P-C4'-P energy: -72.469 tors. eta vs tors. theta energy: -129.765 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1542.467391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.467391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.307351 (E_RNA) where: Base-Base interactions energy: -1089.886 where: short stacking energy: -468.063 Base-Backbone interact. energy: -4.230 local terms energy: -451.191950 where: bonds (distance) C4'-P energy: -67.823 bonds (distance) P-C4' energy: -96.440 flat angles C4'-P-C4' energy: -101.269 flat angles P-C4'-P energy: -61.838 tors. eta vs tors. theta energy: -123.822 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1609.372096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.372096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.311403 (E_RNA) where: Base-Base interactions energy: -1132.609 where: short stacking energy: -454.007 Base-Backbone interact. energy: -1.768 local terms energy: -481.935283 where: bonds (distance) C4'-P energy: -86.911 bonds (distance) P-C4' energy: -94.539 flat angles C4'-P-C4' energy: -95.737 flat angles P-C4'-P energy: -65.465 tors. eta vs tors. theta energy: -139.284 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1481.939514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.939514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.443200 (E_RNA) where: Base-Base interactions energy: -1023.648 where: short stacking energy: -406.357 Base-Backbone interact. energy: -1.834 local terms energy: -457.961188 where: bonds (distance) C4'-P energy: -81.482 bonds (distance) P-C4' energy: -101.816 flat angles C4'-P-C4' energy: -88.888 flat angles P-C4'-P energy: -62.115 tors. eta vs tors. theta energy: -123.660 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1411.157340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.157340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.813798 (E_RNA) where: Base-Base interactions energy: -995.188 where: short stacking energy: -424.616 Base-Backbone interact. energy: 1.478 local terms energy: -422.103481 where: bonds (distance) C4'-P energy: -85.325 bonds (distance) P-C4' energy: -89.900 flat angles C4'-P-C4' energy: -86.613 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -111.015 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1265.841806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.841806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.229801 (E_RNA) where: Base-Base interactions energy: -851.425 where: short stacking energy: -315.314 Base-Backbone interact. energy: -0.790 local terms energy: -421.014722 where: bonds (distance) C4'-P energy: -88.408 bonds (distance) P-C4' energy: -83.996 flat angles C4'-P-C4' energy: -95.975 flat angles P-C4'-P energy: -66.863 tors. eta vs tors. theta energy: -85.773 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1159.036059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.036059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.389487 (E_RNA) where: Base-Base interactions energy: -822.150 where: short stacking energy: -320.599 Base-Backbone interact. energy: 2.754 local terms energy: -344.993495 where: bonds (distance) C4'-P energy: -74.855 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -83.343 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -82.114 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1864.105923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.105923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.015714 (E_RNA) where: Base-Base interactions energy: -1305.922 where: short stacking energy: -550.556 Base-Backbone interact. energy: -2.410 local terms energy: -556.683245 where: bonds (distance) C4'-P energy: -100.777 bonds (distance) P-C4' energy: -101.079 flat angles C4'-P-C4' energy: -127.748 flat angles P-C4'-P energy: -76.147 tors. eta vs tors. theta energy: -150.932 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1815.382368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.382368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.047072 (E_RNA) where: Base-Base interactions energy: -1298.493 where: short stacking energy: -518.113 Base-Backbone interact. energy: 2.411 local terms energy: -527.964852 where: bonds (distance) C4'-P energy: -96.319 bonds (distance) P-C4' energy: -106.977 flat angles C4'-P-C4' energy: -111.165 flat angles P-C4'-P energy: -62.974 tors. eta vs tors. theta energy: -150.529 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1717.813234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.813234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.504537 (E_RNA) where: Base-Base interactions energy: -1197.262 where: short stacking energy: -512.260 Base-Backbone interact. energy: -2.699 local terms energy: -518.543903 where: bonds (distance) C4'-P energy: -91.195 bonds (distance) P-C4' energy: -88.521 flat angles C4'-P-C4' energy: -119.795 flat angles P-C4'-P energy: -75.248 tors. eta vs tors. theta energy: -143.784 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1666.510745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.510745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.328458 (E_RNA) where: Base-Base interactions energy: -1175.305 where: short stacking energy: -465.098 Base-Backbone interact. energy: 3.886 local terms energy: -498.908679 where: bonds (distance) C4'-P energy: -93.484 bonds (distance) P-C4' energy: -94.137 flat angles C4'-P-C4' energy: -114.493 flat angles P-C4'-P energy: -67.419 tors. eta vs tors. theta energy: -129.375 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1627.614230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.614230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.898330 (E_RNA) where: Base-Base interactions energy: -1136.265 where: short stacking energy: -466.319 Base-Backbone interact. energy: -3.145 local terms energy: -495.487521 where: bonds (distance) C4'-P energy: -84.974 bonds (distance) P-C4' energy: -88.485 flat angles C4'-P-C4' energy: -102.997 flat angles P-C4'-P energy: -76.322 tors. eta vs tors. theta energy: -142.709 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1538.060845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.060845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.600621 (E_RNA) where: Base-Base interactions energy: -1074.798 where: short stacking energy: -455.402 Base-Backbone interact. energy: 0.139 local terms energy: -465.941973 where: bonds (distance) C4'-P energy: -84.869 bonds (distance) P-C4' energy: -88.894 flat angles C4'-P-C4' energy: -93.678 flat angles P-C4'-P energy: -59.863 tors. eta vs tors. theta energy: -138.639 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1437.561882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.561882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.957120 (E_RNA) where: Base-Base interactions energy: -1006.593 where: short stacking energy: -397.604 Base-Backbone interact. energy: -2.693 local terms energy: -432.671160 where: bonds (distance) C4'-P energy: -71.146 bonds (distance) P-C4' energy: -83.442 flat angles C4'-P-C4' energy: -101.293 flat angles P-C4'-P energy: -72.708 tors. eta vs tors. theta energy: -104.082 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1387.367270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.367270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.081291 (E_RNA) where: Base-Base interactions energy: -968.084 where: short stacking energy: -396.843 Base-Backbone interact. energy: -1.116 local terms energy: -420.881522 where: bonds (distance) C4'-P energy: -77.738 bonds (distance) P-C4' energy: -82.346 flat angles C4'-P-C4' energy: -93.225 flat angles P-C4'-P energy: -56.679 tors. eta vs tors. theta energy: -110.893 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1347.289496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.289496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.506153 (E_RNA) where: Base-Base interactions energy: -921.559 where: short stacking energy: -370.521 Base-Backbone interact. energy: -2.348 local terms energy: -431.598676 where: bonds (distance) C4'-P energy: -87.975 bonds (distance) P-C4' energy: -90.966 flat angles C4'-P-C4' energy: -96.484 flat angles P-C4'-P energy: -47.165 tors. eta vs tors. theta energy: -109.008 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1199.670842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.670842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.023080 (E_RNA) where: Base-Base interactions energy: -835.101 where: short stacking energy: -334.415 Base-Backbone interact. energy: 0.359 local terms energy: -368.281110 where: bonds (distance) C4'-P energy: -75.311 bonds (distance) P-C4' energy: -83.018 flat angles C4'-P-C4' energy: -81.879 flat angles P-C4'-P energy: -49.498 tors. eta vs tors. theta energy: -78.576 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1861.280596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.280596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.368935 (E_RNA) where: Base-Base interactions energy: -1292.435 where: short stacking energy: -554.016 Base-Backbone interact. energy: -1.222 local terms energy: -569.711916 where: bonds (distance) C4'-P energy: -112.427 bonds (distance) P-C4' energy: -98.860 flat angles C4'-P-C4' energy: -123.854 flat angles P-C4'-P energy: -78.331 tors. eta vs tors. theta energy: -156.240 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1814.661787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.661787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.585257 (E_RNA) where: Base-Base interactions energy: -1272.721 where: short stacking energy: -526.468 Base-Backbone interact. energy: -2.313 local terms energy: -547.551291 where: bonds (distance) C4'-P energy: -105.853 bonds (distance) P-C4' energy: -100.601 flat angles C4'-P-C4' energy: -112.504 flat angles P-C4'-P energy: -78.890 tors. eta vs tors. theta energy: -149.703 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1709.095304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.095304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.827358 (E_RNA) where: Base-Base interactions energy: -1204.317 where: short stacking energy: -502.603 Base-Backbone interact. energy: -3.720 local terms energy: -502.789913 where: bonds (distance) C4'-P energy: -84.754 bonds (distance) P-C4' energy: -92.796 flat angles C4'-P-C4' energy: -111.374 flat angles P-C4'-P energy: -62.967 tors. eta vs tors. theta energy: -150.899 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1665.504150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.504150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.400636 (E_RNA) where: Base-Base interactions energy: -1147.270 where: short stacking energy: -462.492 Base-Backbone interact. energy: -1.820 local terms energy: -519.311233 where: bonds (distance) C4'-P energy: -105.393 bonds (distance) P-C4' energy: -100.982 flat angles C4'-P-C4' energy: -107.517 flat angles P-C4'-P energy: -68.903 tors. eta vs tors. theta energy: -136.516 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1584.405013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.405013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.485618 (E_RNA) where: Base-Base interactions energy: -1114.994 where: short stacking energy: -450.514 Base-Backbone interact. energy: -3.076 local terms energy: -475.415702 where: bonds (distance) C4'-P energy: -93.202 bonds (distance) P-C4' energy: -81.526 flat angles C4'-P-C4' energy: -100.471 flat angles P-C4'-P energy: -68.429 tors. eta vs tors. theta energy: -131.789 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1526.462159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.462159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.022301 (E_RNA) where: Base-Base interactions energy: -1043.008 where: short stacking energy: -427.778 Base-Backbone interact. energy: 2.024 local terms energy: -488.038476 where: bonds (distance) C4'-P energy: -89.986 bonds (distance) P-C4' energy: -94.327 flat angles C4'-P-C4' energy: -109.747 flat angles P-C4'-P energy: -71.902 tors. eta vs tors. theta energy: -122.076 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1522.069556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.069556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.398643 (E_RNA) where: Base-Base interactions energy: -1083.637 where: short stacking energy: -421.378 Base-Backbone interact. energy: -2.356 local terms energy: -437.405967 where: bonds (distance) C4'-P energy: -83.943 bonds (distance) P-C4' energy: -69.859 flat angles C4'-P-C4' energy: -116.313 flat angles P-C4'-P energy: -48.553 tors. eta vs tors. theta energy: -118.739 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1401.031515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.031515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.447673 (E_RNA) where: Base-Base interactions energy: -982.875 where: short stacking energy: -392.195 Base-Backbone interact. energy: -6.166 local terms energy: -414.406693 where: bonds (distance) C4'-P energy: -66.012 bonds (distance) P-C4' energy: -93.999 flat angles C4'-P-C4' energy: -95.185 flat angles P-C4'-P energy: -54.419 tors. eta vs tors. theta energy: -104.791 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1304.251792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.251792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.053236 (E_RNA) where: Base-Base interactions energy: -888.204 where: short stacking energy: -350.077 Base-Backbone interact. energy: -0.037 local terms energy: -424.812081 where: bonds (distance) C4'-P energy: -85.218 bonds (distance) P-C4' energy: -87.244 flat angles C4'-P-C4' energy: -88.011 flat angles P-C4'-P energy: -64.577 tors. eta vs tors. theta energy: -99.762 Dist. restrs. and SS energy: 8.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1174.553989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.553989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.112445 (E_RNA) where: Base-Base interactions energy: -817.834 where: short stacking energy: -298.901 Base-Backbone interact. energy: -1.605 local terms energy: -359.672859 where: bonds (distance) C4'-P energy: -66.218 bonds (distance) P-C4' energy: -98.801 flat angles C4'-P-C4' energy: -80.075 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -65.105 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1862.881810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.881810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.101524 (E_RNA) where: Base-Base interactions energy: -1299.057 where: short stacking energy: -543.288 Base-Backbone interact. energy: -2.046 local terms energy: -562.998383 where: bonds (distance) C4'-P energy: -113.081 bonds (distance) P-C4' energy: -100.045 flat angles C4'-P-C4' energy: -106.165 flat angles P-C4'-P energy: -90.606 tors. eta vs tors. theta energy: -153.102 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1807.426355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.426355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.517513 (E_RNA) where: Base-Base interactions energy: -1272.345 where: short stacking energy: -520.601 Base-Backbone interact. energy: -3.218 local terms energy: -539.954285 where: bonds (distance) C4'-P energy: -100.875 bonds (distance) P-C4' energy: -105.646 flat angles C4'-P-C4' energy: -114.665 flat angles P-C4'-P energy: -69.917 tors. eta vs tors. theta energy: -148.852 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1721.509893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.509893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.599958 (E_RNA) where: Base-Base interactions energy: -1194.150 where: short stacking energy: -480.911 Base-Backbone interact. energy: -3.924 local terms energy: -526.525686 where: bonds (distance) C4'-P energy: -86.148 bonds (distance) P-C4' energy: -101.114 flat angles C4'-P-C4' energy: -115.565 flat angles P-C4'-P energy: -85.235 tors. eta vs tors. theta energy: -138.464 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1677.383549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.383549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.203381 (E_RNA) where: Base-Base interactions energy: -1142.658 where: short stacking energy: -482.441 Base-Backbone interact. energy: -2.169 local terms energy: -534.376864 where: bonds (distance) C4'-P energy: -99.682 bonds (distance) P-C4' energy: -100.252 flat angles C4'-P-C4' energy: -114.941 flat angles P-C4'-P energy: -76.574 tors. eta vs tors. theta energy: -142.928 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1568.089869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.089869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.167284 (E_RNA) where: Base-Base interactions energy: -1103.957 where: short stacking energy: -474.585 Base-Backbone interact. energy: -1.105 local terms energy: -466.104794 where: bonds (distance) C4'-P energy: -77.426 bonds (distance) P-C4' energy: -87.255 flat angles C4'-P-C4' energy: -104.685 flat angles P-C4'-P energy: -63.936 tors. eta vs tors. theta energy: -132.803 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1566.185739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.185739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.264676 (E_RNA) where: Base-Base interactions energy: -1094.152 where: short stacking energy: -460.196 Base-Backbone interact. energy: -2.793 local terms energy: -479.319677 where: bonds (distance) C4'-P energy: -74.410 bonds (distance) P-C4' energy: -80.948 flat angles C4'-P-C4' energy: -110.969 flat angles P-C4'-P energy: -69.953 tors. eta vs tors. theta energy: -143.040 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1508.682920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.682920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.386752 (E_RNA) where: Base-Base interactions energy: -1035.125 where: short stacking energy: -403.299 Base-Backbone interact. energy: -1.734 local terms energy: -473.527620 where: bonds (distance) C4'-P energy: -102.286 bonds (distance) P-C4' energy: -97.255 flat angles C4'-P-C4' energy: -100.173 flat angles P-C4'-P energy: -62.161 tors. eta vs tors. theta energy: -111.652 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1375.018261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.018261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.925391 (E_RNA) where: Base-Base interactions energy: -964.213 where: short stacking energy: -394.629 Base-Backbone interact. energy: 9.151 local terms energy: -423.863332 where: bonds (distance) C4'-P energy: -85.559 bonds (distance) P-C4' energy: -77.265 flat angles C4'-P-C4' energy: -83.681 flat angles P-C4'-P energy: -74.037 tors. eta vs tors. theta energy: -103.322 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1304.955536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.955536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.068125 (E_RNA) where: Base-Base interactions energy: -908.834 where: short stacking energy: -356.766 Base-Backbone interact. energy: -0.499 local terms energy: -397.735075 where: bonds (distance) C4'-P energy: -87.305 bonds (distance) P-C4' energy: -72.558 flat angles C4'-P-C4' energy: -99.451 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -95.347 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1242.021488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.021488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.316877 (E_RNA) where: Base-Base interactions energy: -835.457 where: short stacking energy: -340.900 Base-Backbone interact. energy: -3.194 local terms energy: -411.666513 where: bonds (distance) C4'-P energy: -84.926 bonds (distance) P-C4' energy: -88.296 flat angles C4'-P-C4' energy: -98.462 flat angles P-C4'-P energy: -57.860 tors. eta vs tors. theta energy: -82.124 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1827.400720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.400720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.482447 (E_RNA) where: Base-Base interactions energy: -1267.512 where: short stacking energy: -534.068 Base-Backbone interact. energy: -0.909 local terms energy: -560.061498 where: bonds (distance) C4'-P energy: -103.742 bonds (distance) P-C4' energy: -102.275 flat angles C4'-P-C4' energy: -123.500 flat angles P-C4'-P energy: -78.914 tors. eta vs tors. theta energy: -151.631 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1814.689273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.689273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.615372 (E_RNA) where: Base-Base interactions energy: -1282.025 where: short stacking energy: -527.664 Base-Backbone interact. energy: -0.261 local terms energy: -541.329427 where: bonds (distance) C4'-P energy: -97.771 bonds (distance) P-C4' energy: -93.512 flat angles C4'-P-C4' energy: -119.374 flat angles P-C4'-P energy: -71.489 tors. eta vs tors. theta energy: -159.184 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1714.017358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.017358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.579937 (E_RNA) where: Base-Base interactions energy: -1200.520 where: short stacking energy: -490.790 Base-Backbone interact. energy: -0.462 local terms energy: -516.597544 where: bonds (distance) C4'-P energy: -98.574 bonds (distance) P-C4' energy: -101.485 flat angles C4'-P-C4' energy: -110.969 flat angles P-C4'-P energy: -78.546 tors. eta vs tors. theta energy: -127.024 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1666.864686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.864686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.818403 (E_RNA) where: Base-Base interactions energy: -1172.742 where: short stacking energy: -484.825 Base-Backbone interact. energy: -2.727 local terms energy: -493.349408 where: bonds (distance) C4'-P energy: -84.793 bonds (distance) P-C4' energy: -80.913 flat angles C4'-P-C4' energy: -102.444 flat angles P-C4'-P energy: -77.005 tors. eta vs tors. theta energy: -148.195 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1581.047805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.047805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.566404 (E_RNA) where: Base-Base interactions energy: -1106.775 where: short stacking energy: -462.621 Base-Backbone interact. energy: 1.250 local terms energy: -479.041634 where: bonds (distance) C4'-P energy: -86.252 bonds (distance) P-C4' energy: -93.882 flat angles C4'-P-C4' energy: -100.568 flat angles P-C4'-P energy: -68.919 tors. eta vs tors. theta energy: -129.421 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1525.313545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.313545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.043546 (E_RNA) where: Base-Base interactions energy: -1075.835 where: short stacking energy: -419.014 Base-Backbone interact. energy: -0.356 local terms energy: -449.852279 where: bonds (distance) C4'-P energy: -84.666 bonds (distance) P-C4' energy: -84.223 flat angles C4'-P-C4' energy: -99.309 flat angles P-C4'-P energy: -70.156 tors. eta vs tors. theta energy: -111.498 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1469.424692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.424692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.173208 (E_RNA) where: Base-Base interactions energy: -1042.263 where: short stacking energy: -411.280 Base-Backbone interact. energy: -0.753 local terms energy: -440.157072 where: bonds (distance) C4'-P energy: -72.691 bonds (distance) P-C4' energy: -100.214 flat angles C4'-P-C4' energy: -84.206 flat angles P-C4'-P energy: -58.986 tors. eta vs tors. theta energy: -124.060 Dist. restrs. and SS energy: 13.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1352.981142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.981142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.007505 (E_RNA) where: Base-Base interactions energy: -931.432 where: short stacking energy: -396.818 Base-Backbone interact. energy: 2.793 local terms energy: -429.368431 where: bonds (distance) C4'-P energy: -91.627 bonds (distance) P-C4' energy: -84.242 flat angles C4'-P-C4' energy: -91.445 flat angles P-C4'-P energy: -65.767 tors. eta vs tors. theta energy: -96.287 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1308.076177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.076177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.912994 (E_RNA) where: Base-Base interactions energy: -904.597 where: short stacking energy: -348.790 Base-Backbone interact. energy: 2.061 local terms energy: -407.377432 where: bonds (distance) C4'-P energy: -87.894 bonds (distance) P-C4' energy: -93.233 flat angles C4'-P-C4' energy: -82.476 flat angles P-C4'-P energy: -57.949 tors. eta vs tors. theta energy: -85.826 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1180.574698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.574698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.648578 (E_RNA) where: Base-Base interactions energy: -824.366 where: short stacking energy: -321.757 Base-Backbone interact. energy: -0.895 local terms energy: -360.387245 where: bonds (distance) C4'-P energy: -77.184 bonds (distance) P-C4' energy: -63.657 flat angles C4'-P-C4' energy: -73.912 flat angles P-C4'-P energy: -59.902 tors. eta vs tors. theta energy: -85.733 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1832.879783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.879783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.901613 (E_RNA) where: Base-Base interactions energy: -1294.072 where: short stacking energy: -552.823 Base-Backbone interact. energy: -1.287 local terms energy: -543.543174 where: bonds (distance) C4'-P energy: -101.764 bonds (distance) P-C4' energy: -96.170 flat angles C4'-P-C4' energy: -124.705 flat angles P-C4'-P energy: -64.970 tors. eta vs tors. theta energy: -155.934 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1797.681308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.681308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.010462 (E_RNA) where: Base-Base interactions energy: -1252.516 where: short stacking energy: -520.725 Base-Backbone interact. energy: -0.834 local terms energy: -545.660415 where: bonds (distance) C4'-P energy: -83.824 bonds (distance) P-C4' energy: -108.525 flat angles C4'-P-C4' energy: -124.271 flat angles P-C4'-P energy: -74.743 tors. eta vs tors. theta energy: -154.297 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1708.829260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.829260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.273889 (E_RNA) where: Base-Base interactions energy: -1198.135 where: short stacking energy: -477.289 Base-Backbone interact. energy: -2.056 local terms energy: -509.082591 where: bonds (distance) C4'-P energy: -92.639 bonds (distance) P-C4' energy: -89.215 flat angles C4'-P-C4' energy: -112.015 flat angles P-C4'-P energy: -73.759 tors. eta vs tors. theta energy: -141.453 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1684.150354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.150354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.976529 (E_RNA) where: Base-Base interactions energy: -1199.772 where: short stacking energy: -483.290 Base-Backbone interact. energy: -3.171 local terms energy: -485.032853 where: bonds (distance) C4'-P energy: -81.363 bonds (distance) P-C4' energy: -100.716 flat angles C4'-P-C4' energy: -103.915 flat angles P-C4'-P energy: -69.176 tors. eta vs tors. theta energy: -129.864 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1582.617434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.617434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.744005 (E_RNA) where: Base-Base interactions energy: -1096.489 where: short stacking energy: -473.670 Base-Backbone interact. energy: -1.241 local terms energy: -486.014085 where: bonds (distance) C4'-P energy: -83.246 bonds (distance) P-C4' energy: -86.350 flat angles C4'-P-C4' energy: -113.907 flat angles P-C4'-P energy: -68.561 tors. eta vs tors. theta energy: -133.950 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1531.167204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.167204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.761631 (E_RNA) where: Base-Base interactions energy: -1072.401 where: short stacking energy: -422.517 Base-Backbone interact. energy: -0.411 local terms energy: -462.949871 where: bonds (distance) C4'-P energy: -80.868 bonds (distance) P-C4' energy: -101.636 flat angles C4'-P-C4' energy: -97.478 flat angles P-C4'-P energy: -60.384 tors. eta vs tors. theta energy: -122.584 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1510.236149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.236149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.130539 (E_RNA) where: Base-Base interactions energy: -1046.829 where: short stacking energy: -402.804 Base-Backbone interact. energy: -3.297 local terms energy: -467.004367 where: bonds (distance) C4'-P energy: -88.952 bonds (distance) P-C4' energy: -85.229 flat angles C4'-P-C4' energy: -105.706 flat angles P-C4'-P energy: -64.496 tors. eta vs tors. theta energy: -122.621 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1380.933335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.933335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.958495 (E_RNA) where: Base-Base interactions energy: -950.334 where: short stacking energy: -392.456 Base-Backbone interact. energy: -2.438 local terms energy: -430.187183 where: bonds (distance) C4'-P energy: -83.629 bonds (distance) P-C4' energy: -79.500 flat angles C4'-P-C4' energy: -108.218 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -110.140 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1260.107543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.107543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.464024 (E_RNA) where: Base-Base interactions energy: -880.990 where: short stacking energy: -353.330 Base-Backbone interact. energy: 0.279 local terms energy: -381.752573 where: bonds (distance) C4'-P energy: -64.033 bonds (distance) P-C4' energy: -92.228 flat angles C4'-P-C4' energy: -76.460 flat angles P-C4'-P energy: -53.972 tors. eta vs tors. theta energy: -95.060 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1150.373239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.373239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.488163 (E_RNA) where: Base-Base interactions energy: -804.817 where: short stacking energy: -305.692 Base-Backbone interact. energy: 0.392 local terms energy: -353.062773 where: bonds (distance) C4'-P energy: -81.762 bonds (distance) P-C4' energy: -71.032 flat angles C4'-P-C4' energy: -69.969 flat angles P-C4'-P energy: -55.541 tors. eta vs tors. theta energy: -74.759 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1841.772305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.772305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.186638 (E_RNA) where: Base-Base interactions energy: -1298.503 where: short stacking energy: -552.747 Base-Backbone interact. energy: 0.808 local terms energy: -550.491410 where: bonds (distance) C4'-P energy: -96.431 bonds (distance) P-C4' energy: -104.507 flat angles C4'-P-C4' energy: -120.596 flat angles P-C4'-P energy: -77.314 tors. eta vs tors. theta energy: -151.644 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1779.286581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.286581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.390881 (E_RNA) where: Base-Base interactions energy: -1244.205 where: short stacking energy: -547.790 Base-Backbone interact. energy: 0.073 local terms energy: -536.258912 where: bonds (distance) C4'-P energy: -75.730 bonds (distance) P-C4' energy: -105.645 flat angles C4'-P-C4' energy: -124.835 flat angles P-C4'-P energy: -72.869 tors. eta vs tors. theta energy: -157.180 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1733.434654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.434654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.404573 (E_RNA) where: Base-Base interactions energy: -1214.007 where: short stacking energy: -528.550 Base-Backbone interact. energy: -3.432 local terms energy: -518.965973 where: bonds (distance) C4'-P energy: -95.158 bonds (distance) P-C4' energy: -96.110 flat angles C4'-P-C4' energy: -111.004 flat angles P-C4'-P energy: -73.108 tors. eta vs tors. theta energy: -143.587 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1669.318341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.318341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.129374 (E_RNA) where: Base-Base interactions energy: -1186.627 where: short stacking energy: -499.959 Base-Backbone interact. energy: -1.653 local terms energy: -483.849319 where: bonds (distance) C4'-P energy: -74.926 bonds (distance) P-C4' energy: -96.258 flat angles C4'-P-C4' energy: -104.578 flat angles P-C4'-P energy: -69.744 tors. eta vs tors. theta energy: -138.343 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1588.195802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.195802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.275889 (E_RNA) where: Base-Base interactions energy: -1107.112 where: short stacking energy: -457.667 Base-Backbone interact. energy: -0.099 local terms energy: -482.063939 where: bonds (distance) C4'-P energy: -97.169 bonds (distance) P-C4' energy: -89.422 flat angles C4'-P-C4' energy: -103.011 flat angles P-C4'-P energy: -68.540 tors. eta vs tors. theta energy: -123.922 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1514.821514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.821514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.649707 (E_RNA) where: Base-Base interactions energy: -1044.383 where: short stacking energy: -425.485 Base-Backbone interact. energy: -1.722 local terms energy: -472.544390 where: bonds (distance) C4'-P energy: -90.074 bonds (distance) P-C4' energy: -90.531 flat angles C4'-P-C4' energy: -97.471 flat angles P-C4'-P energy: -67.073 tors. eta vs tors. theta energy: -127.394 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1508.609713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.609713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.213191 (E_RNA) where: Base-Base interactions energy: -1046.430 where: short stacking energy: -438.264 Base-Backbone interact. energy: -2.552 local terms energy: -466.230853 where: bonds (distance) C4'-P energy: -84.898 bonds (distance) P-C4' energy: -86.865 flat angles C4'-P-C4' energy: -87.250 flat angles P-C4'-P energy: -76.876 tors. eta vs tors. theta energy: -130.343 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1402.357089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.357089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.826704 (E_RNA) where: Base-Base interactions energy: -977.746 where: short stacking energy: -401.980 Base-Backbone interact. energy: 0.207 local terms energy: -426.287397 where: bonds (distance) C4'-P energy: -74.623 bonds (distance) P-C4' energy: -82.108 flat angles C4'-P-C4' energy: -104.479 flat angles P-C4'-P energy: -49.724 tors. eta vs tors. theta energy: -115.353 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1253.415795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.415795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.826983 (E_RNA) where: Base-Base interactions energy: -873.911 where: short stacking energy: -355.306 Base-Backbone interact. energy: -2.808 local terms energy: -384.107519 where: bonds (distance) C4'-P energy: -84.637 bonds (distance) P-C4' energy: -80.526 flat angles C4'-P-C4' energy: -83.348 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -96.081 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1173.540481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.540481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.878333 (E_RNA) where: Base-Base interactions energy: -831.223 where: short stacking energy: -333.628 Base-Backbone interact. energy: 1.284 local terms energy: -350.939208 where: bonds (distance) C4'-P energy: -71.105 bonds (distance) P-C4' energy: -75.875 flat angles C4'-P-C4' energy: -90.131 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -67.554 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1854.684720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.684720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.093265 (E_RNA) where: Base-Base interactions energy: -1313.963 where: short stacking energy: -572.533 Base-Backbone interact. energy: -2.410 local terms energy: -545.720548 where: bonds (distance) C4'-P energy: -113.389 bonds (distance) P-C4' energy: -99.362 flat angles C4'-P-C4' energy: -110.454 flat angles P-C4'-P energy: -62.649 tors. eta vs tors. theta energy: -159.867 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1792.104574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.104574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.143541 (E_RNA) where: Base-Base interactions energy: -1246.607 where: short stacking energy: -546.871 Base-Backbone interact. energy: -0.024 local terms energy: -546.512338 where: bonds (distance) C4'-P energy: -86.426 bonds (distance) P-C4' energy: -96.136 flat angles C4'-P-C4' energy: -123.461 flat angles P-C4'-P energy: -79.242 tors. eta vs tors. theta energy: -161.247 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1737.570360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.570360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.963161 (E_RNA) where: Base-Base interactions energy: -1217.627 where: short stacking energy: -482.133 Base-Backbone interact. energy: 5.416 local terms energy: -529.752732 where: bonds (distance) C4'-P energy: -106.041 bonds (distance) P-C4' energy: -99.549 flat angles C4'-P-C4' energy: -109.402 flat angles P-C4'-P energy: -73.872 tors. eta vs tors. theta energy: -140.889 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1672.629323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.629323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.203057 (E_RNA) where: Base-Base interactions energy: -1171.391 where: short stacking energy: -500.272 Base-Backbone interact. energy: 2.440 local terms energy: -506.251710 where: bonds (distance) C4'-P energy: -89.822 bonds (distance) P-C4' energy: -107.007 flat angles C4'-P-C4' energy: -104.569 flat angles P-C4'-P energy: -63.490 tors. eta vs tors. theta energy: -141.363 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1571.728328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.728328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.154411 (E_RNA) where: Base-Base interactions energy: -1101.721 where: short stacking energy: -456.841 Base-Backbone interact. energy: -3.499 local terms energy: -467.934112 where: bonds (distance) C4'-P energy: -87.145 bonds (distance) P-C4' energy: -101.651 flat angles C4'-P-C4' energy: -97.318 flat angles P-C4'-P energy: -58.300 tors. eta vs tors. theta energy: -123.520 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1534.546153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.546153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.306577 (E_RNA) where: Base-Base interactions energy: -1067.731 where: short stacking energy: -437.331 Base-Backbone interact. energy: -0.202 local terms energy: -471.373714 where: bonds (distance) C4'-P energy: -92.331 bonds (distance) P-C4' energy: -72.991 flat angles C4'-P-C4' energy: -110.301 flat angles P-C4'-P energy: -62.309 tors. eta vs tors. theta energy: -133.441 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1538.804161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.804161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.889200 (E_RNA) where: Base-Base interactions energy: -1103.910 where: short stacking energy: -461.208 Base-Backbone interact. energy: -2.605 local terms energy: -440.373386 where: bonds (distance) C4'-P energy: -69.634 bonds (distance) P-C4' energy: -88.715 flat angles C4'-P-C4' energy: -98.141 flat angles P-C4'-P energy: -54.925 tors. eta vs tors. theta energy: -128.958 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1340.089728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.089728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.445124 (E_RNA) where: Base-Base interactions energy: -905.830 where: short stacking energy: -368.103 Base-Backbone interact. energy: 0.022 local terms energy: -437.637351 where: bonds (distance) C4'-P energy: -89.589 bonds (distance) P-C4' energy: -103.173 flat angles C4'-P-C4' energy: -95.667 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -90.734 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1304.313628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.313628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.614842 (E_RNA) where: Base-Base interactions energy: -909.633 where: short stacking energy: -380.677 Base-Backbone interact. energy: -1.162 local terms energy: -399.819977 where: bonds (distance) C4'-P energy: -90.314 bonds (distance) P-C4' energy: -75.011 flat angles C4'-P-C4' energy: -91.394 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -95.298 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1159.384621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.384621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.052190 (E_RNA) where: Base-Base interactions energy: -792.390 where: short stacking energy: -298.638 Base-Backbone interact. energy: 0.583 local terms energy: -376.245258 where: bonds (distance) C4'-P energy: -83.372 bonds (distance) P-C4' energy: -100.969 flat angles C4'-P-C4' energy: -70.635 flat angles P-C4'-P energy: -57.460 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 8.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1841.049368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.049368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.732124 (E_RNA) where: Base-Base interactions energy: -1285.179 where: short stacking energy: -534.487 Base-Backbone interact. energy: -1.598 local terms energy: -561.954860 where: bonds (distance) C4'-P energy: -106.732 bonds (distance) P-C4' energy: -108.274 flat angles C4'-P-C4' energy: -119.005 flat angles P-C4'-P energy: -75.431 tors. eta vs tors. theta energy: -152.512 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1793.359099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.359099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.993992 (E_RNA) where: Base-Base interactions energy: -1219.186 where: short stacking energy: -532.628 Base-Backbone interact. energy: -1.900 local terms energy: -573.908731 where: bonds (distance) C4'-P energy: -113.460 bonds (distance) P-C4' energy: -105.153 flat angles C4'-P-C4' energy: -108.922 flat angles P-C4'-P energy: -83.868 tors. eta vs tors. theta energy: -162.506 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1744.483560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.483560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.775575 (E_RNA) where: Base-Base interactions energy: -1223.838 where: short stacking energy: -493.348 Base-Backbone interact. energy: -1.465 local terms energy: -520.472646 where: bonds (distance) C4'-P energy: -94.454 bonds (distance) P-C4' energy: -115.945 flat angles C4'-P-C4' energy: -105.076 flat angles P-C4'-P energy: -69.607 tors. eta vs tors. theta energy: -135.391 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1697.665241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.665241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.318417 (E_RNA) where: Base-Base interactions energy: -1187.988 where: short stacking energy: -512.163 Base-Backbone interact. energy: 0.411 local terms energy: -512.741449 where: bonds (distance) C4'-P energy: -86.841 bonds (distance) P-C4' energy: -101.799 flat angles C4'-P-C4' energy: -97.542 flat angles P-C4'-P energy: -78.618 tors. eta vs tors. theta energy: -147.942 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1573.694370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.694370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.125275 (E_RNA) where: Base-Base interactions energy: -1086.450 where: short stacking energy: -448.843 Base-Backbone interact. energy: 0.630 local terms energy: -491.304760 where: bonds (distance) C4'-P energy: -98.001 bonds (distance) P-C4' energy: -81.951 flat angles C4'-P-C4' energy: -107.133 flat angles P-C4'-P energy: -73.621 tors. eta vs tors. theta energy: -130.599 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1603.562151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.562151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.267160 (E_RNA) where: Base-Base interactions energy: -1119.380 where: short stacking energy: -460.350 Base-Backbone interact. energy: -2.638 local terms energy: -490.249003 where: bonds (distance) C4'-P energy: -80.264 bonds (distance) P-C4' energy: -93.961 flat angles C4'-P-C4' energy: -105.798 flat angles P-C4'-P energy: -75.614 tors. eta vs tors. theta energy: -134.612 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1452.788890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.788890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.265934 (E_RNA) where: Base-Base interactions energy: -994.677 where: short stacking energy: -392.325 Base-Backbone interact. energy: -1.086 local terms energy: -462.503175 where: bonds (distance) C4'-P energy: -89.115 bonds (distance) P-C4' energy: -88.150 flat angles C4'-P-C4' energy: -98.436 flat angles P-C4'-P energy: -68.651 tors. eta vs tors. theta energy: -118.151 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1325.554765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.554765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.304523 (E_RNA) where: Base-Base interactions energy: -920.317 where: short stacking energy: -376.462 Base-Backbone interact. energy: 0.336 local terms energy: -409.323727 where: bonds (distance) C4'-P energy: -86.782 bonds (distance) P-C4' energy: -83.521 flat angles C4'-P-C4' energy: -97.137 flat angles P-C4'-P energy: -50.299 tors. eta vs tors. theta energy: -91.585 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1322.671188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.671188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.227667 (E_RNA) where: Base-Base interactions energy: -916.280 where: short stacking energy: -366.682 Base-Backbone interact. energy: -2.357 local terms energy: -409.590667 where: bonds (distance) C4'-P energy: -74.321 bonds (distance) P-C4' energy: -95.779 flat angles C4'-P-C4' energy: -85.090 flat angles P-C4'-P energy: -63.891 tors. eta vs tors. theta energy: -90.511 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1188.138497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.138497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.655355 (E_RNA) where: Base-Base interactions energy: -882.086 where: short stacking energy: -339.323 Base-Backbone interact. energy: 7.319 local terms energy: -323.888296 where: bonds (distance) C4'-P energy: -71.912 bonds (distance) P-C4' energy: -64.330 flat angles C4'-P-C4' energy: -77.144 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -67.960 Dist. restrs. and SS energy: 10.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1848.474133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.474133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.676689 (E_RNA) where: Base-Base interactions energy: -1312.601 where: short stacking energy: -539.959 Base-Backbone interact. energy: 0.521 local terms energy: -543.596618 where: bonds (distance) C4'-P energy: -102.300 bonds (distance) P-C4' energy: -104.687 flat angles C4'-P-C4' energy: -120.242 flat angles P-C4'-P energy: -69.256 tors. eta vs tors. theta energy: -147.112 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1782.313180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.313180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.389246 (E_RNA) where: Base-Base interactions energy: -1233.515 where: short stacking energy: -516.134 Base-Backbone interact. energy: -2.417 local terms energy: -547.457381 where: bonds (distance) C4'-P energy: -97.968 bonds (distance) P-C4' energy: -104.285 flat angles C4'-P-C4' energy: -115.874 flat angles P-C4'-P energy: -77.115 tors. eta vs tors. theta energy: -152.217 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1735.452748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.452748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.928510 (E_RNA) where: Base-Base interactions energy: -1181.153 where: short stacking energy: -521.057 Base-Backbone interact. energy: -1.674 local terms energy: -554.101217 where: bonds (distance) C4'-P energy: -95.920 bonds (distance) P-C4' energy: -100.407 flat angles C4'-P-C4' energy: -121.188 flat angles P-C4'-P energy: -81.143 tors. eta vs tors. theta energy: -155.443 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1672.576579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.576579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.010510 (E_RNA) where: Base-Base interactions energy: -1164.144 where: short stacking energy: -477.893 Base-Backbone interact. energy: 2.473 local terms energy: -517.339748 where: bonds (distance) C4'-P energy: -81.694 bonds (distance) P-C4' energy: -93.564 flat angles C4'-P-C4' energy: -126.850 flat angles P-C4'-P energy: -78.354 tors. eta vs tors. theta energy: -136.878 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1603.142804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.142804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.908554 (E_RNA) where: Base-Base interactions energy: -1115.234 where: short stacking energy: -468.118 Base-Backbone interact. energy: -0.429 local terms energy: -496.244784 where: bonds (distance) C4'-P energy: -84.669 bonds (distance) P-C4' energy: -95.750 flat angles C4'-P-C4' energy: -104.340 flat angles P-C4'-P energy: -70.631 tors. eta vs tors. theta energy: -140.855 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1552.386309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.386309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.662994 (E_RNA) where: Base-Base interactions energy: -1101.065 where: short stacking energy: -461.075 Base-Backbone interact. energy: -0.456 local terms energy: -453.142119 where: bonds (distance) C4'-P energy: -85.733 bonds (distance) P-C4' energy: -89.172 flat angles C4'-P-C4' energy: -91.009 flat angles P-C4'-P energy: -72.743 tors. eta vs tors. theta energy: -114.484 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1497.475976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.475976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.710320 (E_RNA) where: Base-Base interactions energy: -1053.119 where: short stacking energy: -411.815 Base-Backbone interact. energy: -1.376 local terms energy: -447.215101 where: bonds (distance) C4'-P energy: -81.826 bonds (distance) P-C4' energy: -85.715 flat angles C4'-P-C4' energy: -98.077 flat angles P-C4'-P energy: -65.913 tors. eta vs tors. theta energy: -115.684 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1320.081280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.081280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.601327 (E_RNA) where: Base-Base interactions energy: -920.199 where: short stacking energy: -369.018 Base-Backbone interact. energy: -2.425 local terms energy: -408.977101 where: bonds (distance) C4'-P energy: -87.009 bonds (distance) P-C4' energy: -86.794 flat angles C4'-P-C4' energy: -91.664 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -100.844 Dist. restrs. and SS energy: 11.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1274.381642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.381642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.083633 (E_RNA) where: Base-Base interactions energy: -937.249 where: short stacking energy: -387.974 Base-Backbone interact. energy: 12.672 local terms energy: -353.506796 where: bonds (distance) C4'-P energy: -83.839 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -88.343 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -83.131 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1278.604616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.604616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.290145 (E_RNA) where: Base-Base interactions energy: -898.862 where: short stacking energy: -367.379 Base-Backbone interact. energy: 1.342 local terms energy: -382.769975 where: bonds (distance) C4'-P energy: -78.616 bonds (distance) P-C4' energy: -77.714 flat angles C4'-P-C4' energy: -95.931 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -82.109 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1864.076405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.076405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.173098 (E_RNA) where: Base-Base interactions energy: -1330.764 where: short stacking energy: -563.532 Base-Backbone interact. energy: 0.872 local terms energy: -542.280620 where: bonds (distance) C4'-P energy: -97.365 bonds (distance) P-C4' energy: -105.905 flat angles C4'-P-C4' energy: -113.969 flat angles P-C4'-P energy: -67.735 tors. eta vs tors. theta energy: -157.307 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1803.119092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.119092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.200304 (E_RNA) where: Base-Base interactions energy: -1251.689 where: short stacking energy: -550.674 Base-Backbone interact. energy: -2.102 local terms energy: -550.408872 where: bonds (distance) C4'-P energy: -85.684 bonds (distance) P-C4' energy: -115.071 flat angles C4'-P-C4' energy: -116.107 flat angles P-C4'-P energy: -75.036 tors. eta vs tors. theta energy: -158.511 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1763.077804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.077804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.258943 (E_RNA) where: Base-Base interactions energy: -1226.280 where: short stacking energy: -526.304 Base-Backbone interact. energy: -1.966 local terms energy: -536.013110 where: bonds (distance) C4'-P energy: -96.447 bonds (distance) P-C4' energy: -100.955 flat angles C4'-P-C4' energy: -111.053 flat angles P-C4'-P energy: -63.669 tors. eta vs tors. theta energy: -163.890 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1694.170390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.170390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.794724 (E_RNA) where: Base-Base interactions energy: -1178.983 where: short stacking energy: -480.087 Base-Backbone interact. energy: 2.441 local terms energy: -520.252821 where: bonds (distance) C4'-P energy: -98.519 bonds (distance) P-C4' energy: -104.555 flat angles C4'-P-C4' energy: -103.085 flat angles P-C4'-P energy: -79.358 tors. eta vs tors. theta energy: -134.736 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1611.939740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.939740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.630036 (E_RNA) where: Base-Base interactions energy: -1140.491 where: short stacking energy: -485.991 Base-Backbone interact. energy: -3.209 local terms energy: -475.930057 where: bonds (distance) C4'-P energy: -78.465 bonds (distance) P-C4' energy: -86.536 flat angles C4'-P-C4' energy: -103.253 flat angles P-C4'-P energy: -68.043 tors. eta vs tors. theta energy: -139.631 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1565.055187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.055187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.473413 (E_RNA) where: Base-Base interactions energy: -1092.576 where: short stacking energy: -449.435 Base-Backbone interact. energy: -2.481 local terms energy: -471.417004 where: bonds (distance) C4'-P energy: -69.421 bonds (distance) P-C4' energy: -94.196 flat angles C4'-P-C4' energy: -111.746 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -128.060 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1532.213613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.213613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.287761 (E_RNA) where: Base-Base interactions energy: -1087.662 where: short stacking energy: -455.241 Base-Backbone interact. energy: -2.867 local terms energy: -445.758444 where: bonds (distance) C4'-P energy: -76.375 bonds (distance) P-C4' energy: -78.097 flat angles C4'-P-C4' energy: -104.649 flat angles P-C4'-P energy: -63.680 tors. eta vs tors. theta energy: -122.957 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1326.923570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.923570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.090382 (E_RNA) where: Base-Base interactions energy: -923.581 where: short stacking energy: -384.746 Base-Backbone interact. energy: -1.448 local terms energy: -409.060995 where: bonds (distance) C4'-P energy: -84.574 bonds (distance) P-C4' energy: -74.391 flat angles C4'-P-C4' energy: -97.907 flat angles P-C4'-P energy: -52.966 tors. eta vs tors. theta energy: -99.223 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1322.581889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.581889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.476978 (E_RNA) where: Base-Base interactions energy: -930.946 where: short stacking energy: -339.544 Base-Backbone interact. energy: 7.440 local terms energy: -400.971187 where: bonds (distance) C4'-P energy: -94.686 bonds (distance) P-C4' energy: -101.029 flat angles C4'-P-C4' energy: -75.143 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -85.102 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1237.075762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.075762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.725493 (E_RNA) where: Base-Base interactions energy: -846.748 where: short stacking energy: -328.072 Base-Backbone interact. energy: -2.720 local terms energy: -395.257668 where: bonds (distance) C4'-P energy: -91.037 bonds (distance) P-C4' energy: -85.623 flat angles C4'-P-C4' energy: -94.584 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -88.201 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1839.025624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.025624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.571917 (E_RNA) where: Base-Base interactions energy: -1286.748 where: short stacking energy: -541.330 Base-Backbone interact. energy: -3.641 local terms energy: -556.183330 where: bonds (distance) C4'-P energy: -101.106 bonds (distance) P-C4' energy: -116.492 flat angles C4'-P-C4' energy: -109.230 flat angles P-C4'-P energy: -81.394 tors. eta vs tors. theta energy: -147.961 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1790.995713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.995713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.278295 (E_RNA) where: Base-Base interactions energy: -1223.716 where: short stacking energy: -525.819 Base-Backbone interact. energy: -2.110 local terms energy: -568.452632 where: bonds (distance) C4'-P energy: -105.461 bonds (distance) P-C4' energy: -107.218 flat angles C4'-P-C4' energy: -110.517 flat angles P-C4'-P energy: -85.674 tors. eta vs tors. theta energy: -159.583 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1772.206170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.206170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.766353 (E_RNA) where: Base-Base interactions energy: -1202.541 where: short stacking energy: -514.303 Base-Backbone interact. energy: -1.057 local terms energy: -569.167791 where: bonds (distance) C4'-P energy: -108.963 bonds (distance) P-C4' energy: -99.823 flat angles C4'-P-C4' energy: -120.579 flat angles P-C4'-P energy: -74.478 tors. eta vs tors. theta energy: -165.324 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1704.543499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.543499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.814106 (E_RNA) where: Base-Base interactions energy: -1215.253 where: short stacking energy: -466.802 Base-Backbone interact. energy: -2.949 local terms energy: -489.612016 where: bonds (distance) C4'-P energy: -87.296 bonds (distance) P-C4' energy: -89.281 flat angles C4'-P-C4' energy: -118.932 flat angles P-C4'-P energy: -55.582 tors. eta vs tors. theta energy: -138.521 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1619.053200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.053200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.929382 (E_RNA) where: Base-Base interactions energy: -1139.424 where: short stacking energy: -472.342 Base-Backbone interact. energy: 6.576 local terms energy: -494.081206 where: bonds (distance) C4'-P energy: -87.646 bonds (distance) P-C4' energy: -91.373 flat angles C4'-P-C4' energy: -113.974 flat angles P-C4'-P energy: -63.986 tors. eta vs tors. theta energy: -137.101 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1515.763292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.763292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.728669 (E_RNA) where: Base-Base interactions energy: -1052.996 where: short stacking energy: -428.405 Base-Backbone interact. energy: -2.931 local terms energy: -461.801680 where: bonds (distance) C4'-P energy: -88.603 bonds (distance) P-C4' energy: -103.380 flat angles C4'-P-C4' energy: -106.768 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -114.961 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1495.265361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.265361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.777423 (E_RNA) where: Base-Base interactions energy: -1060.806 where: short stacking energy: -428.745 Base-Backbone interact. energy: -6.113 local terms energy: -431.859118 where: bonds (distance) C4'-P energy: -81.938 bonds (distance) P-C4' energy: -80.450 flat angles C4'-P-C4' energy: -105.442 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -117.842 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1322.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.179692 (E_RNA) where: Base-Base interactions energy: -894.786 where: short stacking energy: -366.259 Base-Backbone interact. energy: -1.054 local terms energy: -432.339263 where: bonds (distance) C4'-P energy: -76.516 bonds (distance) P-C4' energy: -93.661 flat angles C4'-P-C4' energy: -96.795 flat angles P-C4'-P energy: -71.825 tors. eta vs tors. theta energy: -93.543 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1309.262478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.262478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.301700 (E_RNA) where: Base-Base interactions energy: -913.058 where: short stacking energy: -361.398 Base-Backbone interact. energy: -3.834 local terms energy: -395.409520 where: bonds (distance) C4'-P energy: -79.539 bonds (distance) P-C4' energy: -75.835 flat angles C4'-P-C4' energy: -88.219 flat angles P-C4'-P energy: -61.777 tors. eta vs tors. theta energy: -90.039 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1270.929106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.929106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.808280 (E_RNA) where: Base-Base interactions energy: -877.578 where: short stacking energy: -354.393 Base-Backbone interact. energy: -2.055 local terms energy: -398.175817 where: bonds (distance) C4'-P energy: -88.805 bonds (distance) P-C4' energy: -72.998 flat angles C4'-P-C4' energy: -85.479 flat angles P-C4'-P energy: -54.138 tors. eta vs tors. theta energy: -96.756 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1837.139168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.139168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.168542 (E_RNA) where: Base-Base interactions energy: -1274.431 where: short stacking energy: -518.585 Base-Backbone interact. energy: -1.714 local terms energy: -568.023376 where: bonds (distance) C4'-P energy: -105.482 bonds (distance) P-C4' energy: -109.609 flat angles C4'-P-C4' energy: -111.132 flat angles P-C4'-P energy: -89.832 tors. eta vs tors. theta energy: -151.969 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1774.754182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.754182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.614378 (E_RNA) where: Base-Base interactions energy: -1212.142 where: short stacking energy: -521.554 Base-Backbone interact. energy: -2.385 local terms energy: -561.087042 where: bonds (distance) C4'-P energy: -99.123 bonds (distance) P-C4' energy: -108.641 flat angles C4'-P-C4' energy: -122.278 flat angles P-C4'-P energy: -73.763 tors. eta vs tors. theta energy: -157.282 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1783.535089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.535089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.187201 (E_RNA) where: Base-Base interactions energy: -1238.620 where: short stacking energy: -523.181 Base-Backbone interact. energy: -2.170 local terms energy: -544.397244 where: bonds (distance) C4'-P energy: -100.819 bonds (distance) P-C4' energy: -103.867 flat angles C4'-P-C4' energy: -116.542 flat angles P-C4'-P energy: -60.900 tors. eta vs tors. theta energy: -162.269 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1676.401165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.401165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.586216 (E_RNA) where: Base-Base interactions energy: -1155.140 where: short stacking energy: -477.847 Base-Backbone interact. energy: -0.695 local terms energy: -526.752083 where: bonds (distance) C4'-P energy: -99.132 bonds (distance) P-C4' energy: -94.659 flat angles C4'-P-C4' energy: -113.081 flat angles P-C4'-P energy: -83.806 tors. eta vs tors. theta energy: -136.075 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1625.691137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.691137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.852344 (E_RNA) where: Base-Base interactions energy: -1144.480 where: short stacking energy: -476.472 Base-Backbone interact. energy: -0.337 local terms energy: -484.035020 where: bonds (distance) C4'-P energy: -77.349 bonds (distance) P-C4' energy: -96.757 flat angles C4'-P-C4' energy: -116.018 flat angles P-C4'-P energy: -62.984 tors. eta vs tors. theta energy: -130.927 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1556.990737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.990737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.133273 (E_RNA) where: Base-Base interactions energy: -1103.302 where: short stacking energy: -462.149 Base-Backbone interact. energy: -0.580 local terms energy: -455.251052 where: bonds (distance) C4'-P energy: -91.056 bonds (distance) P-C4' energy: -94.352 flat angles C4'-P-C4' energy: -91.434 flat angles P-C4'-P energy: -55.825 tors. eta vs tors. theta energy: -122.584 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1434.552890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.552890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.319264 (E_RNA) where: Base-Base interactions energy: -1007.444 where: short stacking energy: -400.374 Base-Backbone interact. energy: -5.388 local terms energy: -424.487413 where: bonds (distance) C4'-P energy: -71.811 bonds (distance) P-C4' energy: -84.137 flat angles C4'-P-C4' energy: -91.779 flat angles P-C4'-P energy: -67.535 tors. eta vs tors. theta energy: -109.226 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1325.515187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.515187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.803627 (E_RNA) where: Base-Base interactions energy: -922.097 where: short stacking energy: -351.184 Base-Backbone interact. energy: -0.581 local terms energy: -408.125968 where: bonds (distance) C4'-P energy: -87.417 bonds (distance) P-C4' energy: -84.787 flat angles C4'-P-C4' energy: -104.609 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -84.354 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1316.655103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.655103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.455219 (E_RNA) where: Base-Base interactions energy: -931.435 where: short stacking energy: -359.243 Base-Backbone interact. energy: -1.783 local terms energy: -392.236656 where: bonds (distance) C4'-P energy: -69.514 bonds (distance) P-C4' energy: -100.786 flat angles C4'-P-C4' energy: -80.226 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -93.893 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1279.761972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.761972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.479900 (E_RNA) where: Base-Base interactions energy: -907.293 where: short stacking energy: -368.507 Base-Backbone interact. energy: -2.011 local terms energy: -377.175734 where: bonds (distance) C4'-P energy: -62.447 bonds (distance) P-C4' energy: -83.064 flat angles C4'-P-C4' energy: -85.436 flat angles P-C4'-P energy: -52.493 tors. eta vs tors. theta energy: -93.736 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1837.299083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.299083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.850597 (E_RNA) where: Base-Base interactions energy: -1288.012 where: short stacking energy: -524.022 Base-Backbone interact. energy: 0.135 local terms energy: -557.973520 where: bonds (distance) C4'-P energy: -106.277 bonds (distance) P-C4' energy: -105.325 flat angles C4'-P-C4' energy: -117.770 flat angles P-C4'-P energy: -72.014 tors. eta vs tors. theta energy: -156.588 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1761.544315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.544315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.690351 (E_RNA) where: Base-Base interactions energy: -1222.659 where: short stacking energy: -529.274 Base-Backbone interact. energy: 0.746 local terms energy: -540.777346 where: bonds (distance) C4'-P energy: -101.363 bonds (distance) P-C4' energy: -102.765 flat angles C4'-P-C4' energy: -111.713 flat angles P-C4'-P energy: -67.442 tors. eta vs tors. theta energy: -157.494 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1789.269070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.269070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.252530 (E_RNA) where: Base-Base interactions energy: -1242.276 where: short stacking energy: -510.947 Base-Backbone interact. energy: 0.147 local terms energy: -548.123636 where: bonds (distance) C4'-P energy: -93.548 bonds (distance) P-C4' energy: -91.303 flat angles C4'-P-C4' energy: -124.061 flat angles P-C4'-P energy: -74.956 tors. eta vs tors. theta energy: -164.256 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1677.261443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.261443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.147432 (E_RNA) where: Base-Base interactions energy: -1180.760 where: short stacking energy: -495.776 Base-Backbone interact. energy: 2.320 local terms energy: -506.707388 where: bonds (distance) C4'-P energy: -78.379 bonds (distance) P-C4' energy: -102.749 flat angles C4'-P-C4' energy: -115.096 flat angles P-C4'-P energy: -60.805 tors. eta vs tors. theta energy: -149.678 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1597.431615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.431615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.991065 (E_RNA) where: Base-Base interactions energy: -1105.251 where: short stacking energy: -431.361 Base-Backbone interact. energy: 6.509 local terms energy: -500.249192 where: bonds (distance) C4'-P energy: -96.224 bonds (distance) P-C4' energy: -107.185 flat angles C4'-P-C4' energy: -95.444 flat angles P-C4'-P energy: -73.939 tors. eta vs tors. theta energy: -127.457 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1537.386655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.386655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.102439 (E_RNA) where: Base-Base interactions energy: -1056.072 where: short stacking energy: -440.793 Base-Backbone interact. energy: -3.648 local terms energy: -479.381747 where: bonds (distance) C4'-P energy: -78.722 bonds (distance) P-C4' energy: -98.984 flat angles C4'-P-C4' energy: -108.461 flat angles P-C4'-P energy: -69.135 tors. eta vs tors. theta energy: -124.080 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1446.434424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.434424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.825034 (E_RNA) where: Base-Base interactions energy: -995.732 where: short stacking energy: -399.221 Base-Backbone interact. energy: -1.864 local terms energy: -455.229588 where: bonds (distance) C4'-P energy: -86.687 bonds (distance) P-C4' energy: -101.680 flat angles C4'-P-C4' energy: -112.922 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -104.255 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1329.692720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.692720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.430503 (E_RNA) where: Base-Base interactions energy: -946.116 where: short stacking energy: -352.085 Base-Backbone interact. energy: 3.075 local terms energy: -389.390031 where: bonds (distance) C4'-P energy: -78.960 bonds (distance) P-C4' energy: -83.490 flat angles C4'-P-C4' energy: -100.099 flat angles P-C4'-P energy: -51.528 tors. eta vs tors. theta energy: -75.312 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1341.947296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.947296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.092142 (E_RNA) where: Base-Base interactions energy: -958.177 where: short stacking energy: -380.842 Base-Backbone interact. energy: 7.275 local terms energy: -397.189971 where: bonds (distance) C4'-P energy: -78.626 bonds (distance) P-C4' energy: -82.369 flat angles C4'-P-C4' energy: -91.021 flat angles P-C4'-P energy: -50.383 tors. eta vs tors. theta energy: -94.791 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1264.218456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.218456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.444080 (E_RNA) where: Base-Base interactions energy: -849.701 where: short stacking energy: -362.416 Base-Backbone interact. energy: -3.812 local terms energy: -420.930736 where: bonds (distance) C4'-P energy: -94.949 bonds (distance) P-C4' energy: -83.508 flat angles C4'-P-C4' energy: -89.628 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -105.984 Dist. restrs. and SS energy: 10.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1873.715503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.715503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.722754 (E_RNA) where: Base-Base interactions energy: -1325.322 where: short stacking energy: -571.966 Base-Backbone interact. energy: 4.005 local terms energy: -558.405797 where: bonds (distance) C4'-P energy: -112.673 bonds (distance) P-C4' energy: -98.846 flat angles C4'-P-C4' energy: -112.540 flat angles P-C4'-P energy: -76.064 tors. eta vs tors. theta energy: -158.282 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1831.546265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.546265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.789512 (E_RNA) where: Base-Base interactions energy: -1265.943 where: short stacking energy: -530.689 Base-Backbone interact. energy: 1.530 local terms energy: -568.377091 where: bonds (distance) C4'-P energy: -97.040 bonds (distance) P-C4' energy: -112.179 flat angles C4'-P-C4' energy: -125.258 flat angles P-C4'-P energy: -82.926 tors. eta vs tors. theta energy: -150.974 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1751.211521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.211521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.798045 (E_RNA) where: Base-Base interactions energy: -1207.171 where: short stacking energy: -513.913 Base-Backbone interact. energy: -1.861 local terms energy: -543.765727 where: bonds (distance) C4'-P energy: -112.517 bonds (distance) P-C4' energy: -84.096 flat angles C4'-P-C4' energy: -113.693 flat angles P-C4'-P energy: -75.726 tors. eta vs tors. theta energy: -157.734 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1671.358738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.358738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.283880 (E_RNA) where: Base-Base interactions energy: -1178.086 where: short stacking energy: -511.596 Base-Backbone interact. energy: 2.399 local terms energy: -501.596999 where: bonds (distance) C4'-P energy: -85.352 bonds (distance) P-C4' energy: -89.773 flat angles C4'-P-C4' energy: -112.297 flat angles P-C4'-P energy: -67.421 tors. eta vs tors. theta energy: -146.754 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1589.167271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.167271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.222297 (E_RNA) where: Base-Base interactions energy: -1121.184 where: short stacking energy: -434.028 Base-Backbone interact. energy: 4.344 local terms energy: -475.381524 where: bonds (distance) C4'-P energy: -92.065 bonds (distance) P-C4' energy: -77.842 flat angles C4'-P-C4' energy: -122.740 flat angles P-C4'-P energy: -64.117 tors. eta vs tors. theta energy: -118.617 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1504.872195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.872195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.838290 (E_RNA) where: Base-Base interactions energy: -1067.772 where: short stacking energy: -435.435 Base-Backbone interact. energy: -1.957 local terms energy: -436.109657 where: bonds (distance) C4'-P energy: -66.642 bonds (distance) P-C4' energy: -85.457 flat angles C4'-P-C4' energy: -106.859 flat angles P-C4'-P energy: -53.191 tors. eta vs tors. theta energy: -123.960 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1439.882752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.882752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.831435 (E_RNA) where: Base-Base interactions energy: -1015.138 where: short stacking energy: -408.341 Base-Backbone interact. energy: 2.272 local terms energy: -429.965401 where: bonds (distance) C4'-P energy: -73.730 bonds (distance) P-C4' energy: -70.842 flat angles C4'-P-C4' energy: -100.591 flat angles P-C4'-P energy: -74.277 tors. eta vs tors. theta energy: -110.525 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1377.464083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.464083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.686658 (E_RNA) where: Base-Base interactions energy: -951.977 where: short stacking energy: -402.509 Base-Backbone interact. energy: -1.847 local terms energy: -429.862704 where: bonds (distance) C4'-P energy: -83.738 bonds (distance) P-C4' energy: -83.105 flat angles C4'-P-C4' energy: -107.293 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -104.469 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1275.838379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.838379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.983798 (E_RNA) where: Base-Base interactions energy: -905.169 where: short stacking energy: -351.672 Base-Backbone interact. energy: -3.021 local terms energy: -370.793770 where: bonds (distance) C4'-P energy: -78.883 bonds (distance) P-C4' energy: -80.106 flat angles C4'-P-C4' energy: -85.837 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -82.019 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1210.317543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.317543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.592764 (E_RNA) where: Base-Base interactions energy: -832.094 where: short stacking energy: -306.053 Base-Backbone interact. energy: 0.573 local terms energy: -384.071303 where: bonds (distance) C4'-P energy: -90.320 bonds (distance) P-C4' energy: -81.757 flat angles C4'-P-C4' energy: -88.628 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -75.110 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1870.867211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.867211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.395289 (E_RNA) where: Base-Base interactions energy: -1320.784 where: short stacking energy: -546.470 Base-Backbone interact. energy: -1.441 local terms energy: -555.170378 where: bonds (distance) C4'-P energy: -95.767 bonds (distance) P-C4' energy: -108.014 flat angles C4'-P-C4' energy: -107.587 flat angles P-C4'-P energy: -76.231 tors. eta vs tors. theta energy: -167.571 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1803.195455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.195455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.500552 (E_RNA) where: Base-Base interactions energy: -1260.927 where: short stacking energy: -522.414 Base-Backbone interact. energy: -4.377 local terms energy: -539.196949 where: bonds (distance) C4'-P energy: -91.264 bonds (distance) P-C4' energy: -108.251 flat angles C4'-P-C4' energy: -118.216 flat angles P-C4'-P energy: -71.700 tors. eta vs tors. theta energy: -149.765 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1759.838417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.838417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.661747 (E_RNA) where: Base-Base interactions energy: -1224.010 where: short stacking energy: -521.913 Base-Backbone interact. energy: -3.971 local terms energy: -533.680553 where: bonds (distance) C4'-P energy: -86.647 bonds (distance) P-C4' energy: -103.670 flat angles C4'-P-C4' energy: -112.319 flat angles P-C4'-P energy: -71.397 tors. eta vs tors. theta energy: -159.648 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1660.114204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.114204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.778627 (E_RNA) where: Base-Base interactions energy: -1155.399 where: short stacking energy: -482.963 Base-Backbone interact. energy: -3.727 local terms energy: -507.652785 where: bonds (distance) C4'-P energy: -88.747 bonds (distance) P-C4' energy: -78.328 flat angles C4'-P-C4' energy: -111.878 flat angles P-C4'-P energy: -79.989 tors. eta vs tors. theta energy: -148.711 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1545.990636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.990636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.007108 (E_RNA) where: Base-Base interactions energy: -1073.738 where: short stacking energy: -430.950 Base-Backbone interact. energy: -3.941 local terms energy: -469.328155 where: bonds (distance) C4'-P energy: -91.288 bonds (distance) P-C4' energy: -96.559 flat angles C4'-P-C4' energy: -110.810 flat angles P-C4'-P energy: -57.925 tors. eta vs tors. theta energy: -112.746 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1569.567827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.567827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.334147 (E_RNA) where: Base-Base interactions energy: -1090.069 where: short stacking energy: -440.632 Base-Backbone interact. energy: -2.565 local terms energy: -480.700057 where: bonds (distance) C4'-P energy: -93.131 bonds (distance) P-C4' energy: -85.668 flat angles C4'-P-C4' energy: -99.823 flat angles P-C4'-P energy: -73.262 tors. eta vs tors. theta energy: -128.817 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1450.028317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.028317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.253948 (E_RNA) where: Base-Base interactions energy: -1001.895 where: short stacking energy: -401.429 Base-Backbone interact. energy: 1.078 local terms energy: -451.436791 where: bonds (distance) C4'-P energy: -86.807 bonds (distance) P-C4' energy: -93.244 flat angles C4'-P-C4' energy: -106.194 flat angles P-C4'-P energy: -60.384 tors. eta vs tors. theta energy: -104.807 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1354.660059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.660059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.187314 (E_RNA) where: Base-Base interactions energy: -924.972 where: short stacking energy: -378.230 Base-Backbone interact. energy: 0.326 local terms energy: -433.541947 where: bonds (distance) C4'-P energy: -76.243 bonds (distance) P-C4' energy: -95.073 flat angles C4'-P-C4' energy: -96.689 flat angles P-C4'-P energy: -65.462 tors. eta vs tors. theta energy: -100.075 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1291.193337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.193337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.762356 (E_RNA) where: Base-Base interactions energy: -922.993 where: short stacking energy: -364.526 Base-Backbone interact. energy: 5.757 local terms energy: -377.526440 where: bonds (distance) C4'-P energy: -79.412 bonds (distance) P-C4' energy: -82.341 flat angles C4'-P-C4' energy: -83.582 flat angles P-C4'-P energy: -55.543 tors. eta vs tors. theta energy: -76.648 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1188.277301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.277301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.904766 (E_RNA) where: Base-Base interactions energy: -850.753 where: short stacking energy: -316.818 Base-Backbone interact. energy: -1.086 local terms energy: -350.065453 where: bonds (distance) C4'-P energy: -63.384 bonds (distance) P-C4' energy: -67.019 flat angles C4'-P-C4' energy: -81.674 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -93.120 Dist. restrs. and SS energy: 13.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1864.318366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.318366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.712840 (E_RNA) where: Base-Base interactions energy: -1300.314 where: short stacking energy: -540.778 Base-Backbone interact. energy: 5.067 local terms energy: -576.465892 where: bonds (distance) C4'-P energy: -110.346 bonds (distance) P-C4' energy: -107.051 flat angles C4'-P-C4' energy: -122.354 flat angles P-C4'-P energy: -78.228 tors. eta vs tors. theta energy: -158.487 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1815.921994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.921994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.994687 (E_RNA) where: Base-Base interactions energy: -1261.117 where: short stacking energy: -529.631 Base-Backbone interact. energy: -2.615 local terms energy: -553.262800 where: bonds (distance) C4'-P energy: -101.559 bonds (distance) P-C4' energy: -105.749 flat angles C4'-P-C4' energy: -117.257 flat angles P-C4'-P energy: -78.960 tors. eta vs tors. theta energy: -149.738 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1753.069765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.069765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.519249 (E_RNA) where: Base-Base interactions energy: -1203.830 where: short stacking energy: -535.836 Base-Backbone interact. energy: 1.202 local terms energy: -551.890767 where: bonds (distance) C4'-P energy: -80.271 bonds (distance) P-C4' energy: -107.592 flat angles C4'-P-C4' energy: -122.558 flat angles P-C4'-P energy: -85.187 tors. eta vs tors. theta energy: -156.282 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1679.143102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.143102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.063648 (E_RNA) where: Base-Base interactions energy: -1166.961 where: short stacking energy: -501.425 Base-Backbone interact. energy: -2.847 local terms energy: -516.255849 where: bonds (distance) C4'-P energy: -93.404 bonds (distance) P-C4' energy: -95.851 flat angles C4'-P-C4' energy: -106.628 flat angles P-C4'-P energy: -72.090 tors. eta vs tors. theta energy: -148.283 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1565.696377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.696377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.934897 (E_RNA) where: Base-Base interactions energy: -1079.662 where: short stacking energy: -456.538 Base-Backbone interact. energy: -3.112 local terms energy: -484.160959 where: bonds (distance) C4'-P energy: -91.938 bonds (distance) P-C4' energy: -108.501 flat angles C4'-P-C4' energy: -101.067 flat angles P-C4'-P energy: -62.449 tors. eta vs tors. theta energy: -120.206 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1551.070727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.070727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.693571 (E_RNA) where: Base-Base interactions energy: -1082.994 where: short stacking energy: -427.504 Base-Backbone interact. energy: -0.043 local terms energy: -470.656647 where: bonds (distance) C4'-P energy: -74.107 bonds (distance) P-C4' energy: -102.692 flat angles C4'-P-C4' energy: -96.645 flat angles P-C4'-P energy: -66.740 tors. eta vs tors. theta energy: -130.473 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1416.845533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.845533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.728656 (E_RNA) where: Base-Base interactions energy: -978.059 where: short stacking energy: -395.114 Base-Backbone interact. energy: 1.102 local terms energy: -446.771661 where: bonds (distance) C4'-P energy: -86.819 bonds (distance) P-C4' energy: -98.933 flat angles C4'-P-C4' energy: -92.201 flat angles P-C4'-P energy: -50.059 tors. eta vs tors. theta energy: -118.761 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1358.371909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.371909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.283260 (E_RNA) where: Base-Base interactions energy: -963.755 where: short stacking energy: -369.101 Base-Backbone interact. energy: 2.237 local terms energy: -400.765221 where: bonds (distance) C4'-P energy: -77.138 bonds (distance) P-C4' energy: -86.394 flat angles C4'-P-C4' energy: -100.697 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -88.146 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1289.884908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.884908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.636916 (E_RNA) where: Base-Base interactions energy: -901.487 where: short stacking energy: -359.424 Base-Backbone interact. energy: 1.089 local terms energy: -396.239457 where: bonds (distance) C4'-P energy: -70.105 bonds (distance) P-C4' energy: -83.171 flat angles C4'-P-C4' energy: -93.555 flat angles P-C4'-P energy: -63.810 tors. eta vs tors. theta energy: -85.599 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1248.004075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.004075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.917424 (E_RNA) where: Base-Base interactions energy: -853.022 where: short stacking energy: -319.490 Base-Backbone interact. energy: 2.833 local terms energy: -402.728832 where: bonds (distance) C4'-P energy: -89.877 bonds (distance) P-C4' energy: -86.543 flat angles C4'-P-C4' energy: -89.890 flat angles P-C4'-P energy: -52.948 tors. eta vs tors. theta energy: -83.471 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1857.769966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.769966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.473208 (E_RNA) where: Base-Base interactions energy: -1309.262 where: short stacking energy: -547.510 Base-Backbone interact. energy: 2.722 local terms energy: -558.933220 where: bonds (distance) C4'-P energy: -104.747 bonds (distance) P-C4' energy: -102.719 flat angles C4'-P-C4' energy: -109.478 flat angles P-C4'-P energy: -88.437 tors. eta vs tors. theta energy: -153.552 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1844.297209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.297209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.365836 (E_RNA) where: Base-Base interactions energy: -1276.737 where: short stacking energy: -550.204 Base-Backbone interact. energy: -1.656 local terms energy: -566.973120 where: bonds (distance) C4'-P energy: -102.766 bonds (distance) P-C4' energy: -110.146 flat angles C4'-P-C4' energy: -117.741 flat angles P-C4'-P energy: -77.829 tors. eta vs tors. theta energy: -158.491 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1747.434411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.434411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.834876 (E_RNA) where: Base-Base interactions energy: -1199.127 where: short stacking energy: -522.660 Base-Backbone interact. energy: 0.003 local terms energy: -549.710838 where: bonds (distance) C4'-P energy: -99.286 bonds (distance) P-C4' energy: -100.396 flat angles C4'-P-C4' energy: -116.897 flat angles P-C4'-P energy: -78.525 tors. eta vs tors. theta energy: -154.607 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1671.966502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.966502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.964209 (E_RNA) where: Base-Base interactions energy: -1169.654 where: short stacking energy: -479.614 Base-Backbone interact. energy: -2.475 local terms energy: -508.834861 where: bonds (distance) C4'-P energy: -98.126 bonds (distance) P-C4' energy: -79.569 flat angles C4'-P-C4' energy: -112.291 flat angles P-C4'-P energy: -69.471 tors. eta vs tors. theta energy: -149.378 Dist. restrs. and SS energy: 8.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1592.203956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.203956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.053094 (E_RNA) where: Base-Base interactions energy: -1085.023 where: short stacking energy: -451.525 Base-Backbone interact. energy: -0.463 local terms energy: -509.567131 where: bonds (distance) C4'-P energy: -93.861 bonds (distance) P-C4' energy: -90.215 flat angles C4'-P-C4' energy: -116.903 flat angles P-C4'-P energy: -81.092 tors. eta vs tors. theta energy: -127.496 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1543.044146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.044146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.250617 (E_RNA) where: Base-Base interactions energy: -1048.697 where: short stacking energy: -422.968 Base-Backbone interact. energy: -3.000 local terms energy: -496.554038 where: bonds (distance) C4'-P energy: -103.899 bonds (distance) P-C4' energy: -106.647 flat angles C4'-P-C4' energy: -106.465 flat angles P-C4'-P energy: -70.842 tors. eta vs tors. theta energy: -108.701 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1473.892400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.892400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.687763 (E_RNA) where: Base-Base interactions energy: -1007.167 where: short stacking energy: -404.032 Base-Backbone interact. energy: -0.395 local terms energy: -470.125713 where: bonds (distance) C4'-P energy: -98.449 bonds (distance) P-C4' energy: -95.483 flat angles C4'-P-C4' energy: -100.575 flat angles P-C4'-P energy: -63.234 tors. eta vs tors. theta energy: -112.384 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1327.503983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.503983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.360470 (E_RNA) where: Base-Base interactions energy: -929.941 where: short stacking energy: -359.526 Base-Backbone interact. energy: -2.480 local terms energy: -395.939853 where: bonds (distance) C4'-P energy: -85.759 bonds (distance) P-C4' energy: -80.490 flat angles C4'-P-C4' energy: -85.641 flat angles P-C4'-P energy: -53.691 tors. eta vs tors. theta energy: -90.360 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1260.972945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.972945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.660048 (E_RNA) where: Base-Base interactions energy: -871.923 where: short stacking energy: -326.780 Base-Backbone interact. energy: -4.001 local terms energy: -389.736378 where: bonds (distance) C4'-P energy: -76.880 bonds (distance) P-C4' energy: -90.790 flat angles C4'-P-C4' energy: -86.264 flat angles P-C4'-P energy: -55.739 tors. eta vs tors. theta energy: -80.062 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1234.656822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.656822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.595887 (E_RNA) where: Base-Base interactions energy: -873.199 where: short stacking energy: -365.525 Base-Backbone interact. energy: 5.498 local terms energy: -377.894960 where: bonds (distance) C4'-P energy: -76.964 bonds (distance) P-C4' energy: -68.900 flat angles C4'-P-C4' energy: -86.646 flat angles P-C4'-P energy: -59.696 tors. eta vs tors. theta energy: -85.689 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1829.522061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.522061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.576407 (E_RNA) where: Base-Base interactions energy: -1295.967 where: short stacking energy: -530.999 Base-Backbone interact. energy: -2.788 local terms energy: -538.822177 where: bonds (distance) C4'-P energy: -104.792 bonds (distance) P-C4' energy: -101.972 flat angles C4'-P-C4' energy: -112.401 flat angles P-C4'-P energy: -67.157 tors. eta vs tors. theta energy: -152.500 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1828.156515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.156515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.957305 (E_RNA) where: Base-Base interactions energy: -1270.278 where: short stacking energy: -537.815 Base-Backbone interact. energy: 2.318 local terms energy: -560.997326 where: bonds (distance) C4'-P energy: -97.925 bonds (distance) P-C4' energy: -104.211 flat angles C4'-P-C4' energy: -121.512 flat angles P-C4'-P energy: -79.263 tors. eta vs tors. theta energy: -158.087 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1755.872358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.872358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.002379 (E_RNA) where: Base-Base interactions energy: -1211.032 where: short stacking energy: -508.579 Base-Backbone interact. energy: -1.209 local terms energy: -544.761167 where: bonds (distance) C4'-P energy: -96.261 bonds (distance) P-C4' energy: -110.514 flat angles C4'-P-C4' energy: -108.362 flat angles P-C4'-P energy: -81.066 tors. eta vs tors. theta energy: -148.558 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1643.461308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.461308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.010493 (E_RNA) where: Base-Base interactions energy: -1134.721 where: short stacking energy: -480.478 Base-Backbone interact. energy: -2.128 local terms energy: -514.162189 where: bonds (distance) C4'-P energy: -88.811 bonds (distance) P-C4' energy: -108.725 flat angles C4'-P-C4' energy: -100.086 flat angles P-C4'-P energy: -70.393 tors. eta vs tors. theta energy: -146.147 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1589.091616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.091616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.716649 (E_RNA) where: Base-Base interactions energy: -1108.100 where: short stacking energy: -447.306 Base-Backbone interact. energy: -0.350 local terms energy: -481.266301 where: bonds (distance) C4'-P energy: -86.049 bonds (distance) P-C4' energy: -80.886 flat angles C4'-P-C4' energy: -106.929 flat angles P-C4'-P energy: -79.416 tors. eta vs tors. theta energy: -127.988 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1522.057916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.057916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.941118 (E_RNA) where: Base-Base interactions energy: -1063.794 where: short stacking energy: -424.717 Base-Backbone interact. energy: -0.892 local terms energy: -461.254829 where: bonds (distance) C4'-P energy: -92.323 bonds (distance) P-C4' energy: -77.307 flat angles C4'-P-C4' energy: -108.682 flat angles P-C4'-P energy: -59.593 tors. eta vs tors. theta energy: -123.349 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1432.544440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.544440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.416965 (E_RNA) where: Base-Base interactions energy: -1003.210 where: short stacking energy: -410.315 Base-Backbone interact. energy: -3.750 local terms energy: -429.457284 where: bonds (distance) C4'-P energy: -87.635 bonds (distance) P-C4' energy: -89.405 flat angles C4'-P-C4' energy: -89.529 flat angles P-C4'-P energy: -51.143 tors. eta vs tors. theta energy: -111.745 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1339.137245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.137245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.900885 (E_RNA) where: Base-Base interactions energy: -959.005 where: short stacking energy: -369.738 Base-Backbone interact. energy: 3.217 local terms energy: -385.112243 where: bonds (distance) C4'-P energy: -66.808 bonds (distance) P-C4' energy: -74.452 flat angles C4'-P-C4' energy: -96.052 flat angles P-C4'-P energy: -56.405 tors. eta vs tors. theta energy: -91.395 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1326.375554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.363902 (E_RNA) where: Base-Base interactions energy: -899.979 where: short stacking energy: -381.221 Base-Backbone interact. energy: -1.878 local terms energy: -431.506558 where: bonds (distance) C4'-P energy: -87.400 bonds (distance) P-C4' energy: -84.382 flat angles C4'-P-C4' energy: -82.205 flat angles P-C4'-P energy: -64.256 tors. eta vs tors. theta energy: -113.263 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1232.371305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.371305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.411575 (E_RNA) where: Base-Base interactions energy: -854.573 where: short stacking energy: -334.381 Base-Backbone interact. energy: -0.633 local terms energy: -382.206159 where: bonds (distance) C4'-P energy: -85.435 bonds (distance) P-C4' energy: -90.313 flat angles C4'-P-C4' energy: -81.186 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -82.906 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1831.080306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.080306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.476637 (E_RNA) where: Base-Base interactions energy: -1283.682 where: short stacking energy: -545.918 Base-Backbone interact. energy: -3.182 local terms energy: -551.612528 where: bonds (distance) C4'-P energy: -106.457 bonds (distance) P-C4' energy: -96.376 flat angles C4'-P-C4' energy: -119.282 flat angles P-C4'-P energy: -71.753 tors. eta vs tors. theta energy: -157.744 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1814.567012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.567012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.915108 (E_RNA) where: Base-Base interactions energy: -1260.173 where: short stacking energy: -523.586 Base-Backbone interact. energy: -2.472 local terms energy: -553.270334 where: bonds (distance) C4'-P energy: -99.742 bonds (distance) P-C4' energy: -98.785 flat angles C4'-P-C4' energy: -110.062 flat angles P-C4'-P energy: -83.699 tors. eta vs tors. theta energy: -160.982 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1728.507048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.507048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.705004 (E_RNA) where: Base-Base interactions energy: -1212.717 where: short stacking energy: -512.069 Base-Backbone interact. energy: -0.362 local terms energy: -516.625848 where: bonds (distance) C4'-P energy: -80.193 bonds (distance) P-C4' energy: -90.579 flat angles C4'-P-C4' energy: -111.206 flat angles P-C4'-P energy: -78.277 tors. eta vs tors. theta energy: -156.371 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1677.028410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.028410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.189866 (E_RNA) where: Base-Base interactions energy: -1148.097 where: short stacking energy: -475.783 Base-Backbone interact. energy: -1.079 local terms energy: -533.014393 where: bonds (distance) C4'-P energy: -100.289 bonds (distance) P-C4' energy: -107.978 flat angles C4'-P-C4' energy: -102.722 flat angles P-C4'-P energy: -82.437 tors. eta vs tors. theta energy: -139.589 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1598.213358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.213358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.076329 (E_RNA) where: Base-Base interactions energy: -1112.330 where: short stacking energy: -433.379 Base-Backbone interact. energy: -3.937 local terms energy: -483.809676 where: bonds (distance) C4'-P energy: -88.747 bonds (distance) P-C4' energy: -97.772 flat angles C4'-P-C4' energy: -111.341 flat angles P-C4'-P energy: -74.241 tors. eta vs tors. theta energy: -111.708 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1534.287396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.287396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.319276 (E_RNA) where: Base-Base interactions energy: -1053.633 where: short stacking energy: -425.635 Base-Backbone interact. energy: -0.833 local terms energy: -483.852806 where: bonds (distance) C4'-P energy: -94.799 bonds (distance) P-C4' energy: -93.343 flat angles C4'-P-C4' energy: -103.954 flat angles P-C4'-P energy: -74.908 tors. eta vs tors. theta energy: -116.849 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1479.760279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.760279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.840483 (E_RNA) where: Base-Base interactions energy: -1005.746 where: short stacking energy: -427.102 Base-Backbone interact. energy: -1.375 local terms energy: -476.719525 where: bonds (distance) C4'-P energy: -94.622 bonds (distance) P-C4' energy: -88.924 flat angles C4'-P-C4' energy: -93.550 flat angles P-C4'-P energy: -66.537 tors. eta vs tors. theta energy: -133.086 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1347.037250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.037250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.603429 (E_RNA) where: Base-Base interactions energy: -944.717 where: short stacking energy: -388.166 Base-Backbone interact. energy: 1.506 local terms energy: -406.391924 where: bonds (distance) C4'-P energy: -76.831 bonds (distance) P-C4' energy: -68.019 flat angles C4'-P-C4' energy: -105.599 flat angles P-C4'-P energy: -66.945 tors. eta vs tors. theta energy: -88.998 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1261.173496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.173496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.781777 (E_RNA) where: Base-Base interactions energy: -891.339 where: short stacking energy: -380.983 Base-Backbone interact. energy: 4.062 local terms energy: -380.504857 where: bonds (distance) C4'-P energy: -73.270 bonds (distance) P-C4' energy: -86.566 flat angles C4'-P-C4' energy: -72.982 flat angles P-C4'-P energy: -58.515 tors. eta vs tors. theta energy: -89.172 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1257.487531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.487531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.142795 (E_RNA) where: Base-Base interactions energy: -912.396 where: short stacking energy: -358.909 Base-Backbone interact. energy: 2.471 local terms energy: -357.218199 where: bonds (distance) C4'-P energy: -74.107 bonds (distance) P-C4' energy: -70.944 flat angles C4'-P-C4' energy: -70.817 flat angles P-C4'-P energy: -50.206 tors. eta vs tors. theta energy: -91.144 Dist. restrs. and SS energy: 9.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1853.303490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.303490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.988294 (E_RNA) where: Base-Base interactions energy: -1294.449 where: short stacking energy: -546.904 Base-Backbone interact. energy: -2.607 local terms energy: -563.932201 where: bonds (distance) C4'-P energy: -100.915 bonds (distance) P-C4' energy: -97.124 flat angles C4'-P-C4' energy: -122.784 flat angles P-C4'-P energy: -90.645 tors. eta vs tors. theta energy: -152.464 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1825.280969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.280969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.975410 (E_RNA) where: Base-Base interactions energy: -1252.323 where: short stacking energy: -539.633 Base-Backbone interact. energy: 0.530 local terms energy: -575.183270 where: bonds (distance) C4'-P energy: -100.234 bonds (distance) P-C4' energy: -115.709 flat angles C4'-P-C4' energy: -119.033 flat angles P-C4'-P energy: -79.104 tors. eta vs tors. theta energy: -161.103 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1744.135543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.135543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.677814 (E_RNA) where: Base-Base interactions energy: -1191.569 where: short stacking energy: -510.186 Base-Backbone interact. energy: -1.963 local terms energy: -552.145390 where: bonds (distance) C4'-P energy: -105.232 bonds (distance) P-C4' energy: -102.437 flat angles C4'-P-C4' energy: -109.818 flat angles P-C4'-P energy: -79.308 tors. eta vs tors. theta energy: -155.350 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1656.556375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.556375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.527982 (E_RNA) where: Base-Base interactions energy: -1151.705 where: short stacking energy: -482.719 Base-Backbone interact. energy: -2.835 local terms energy: -511.988057 where: bonds (distance) C4'-P energy: -95.128 bonds (distance) P-C4' energy: -96.061 flat angles C4'-P-C4' energy: -104.018 flat angles P-C4'-P energy: -69.111 tors. eta vs tors. theta energy: -147.670 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1624.867274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.867274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.123483 (E_RNA) where: Base-Base interactions energy: -1126.853 where: short stacking energy: -464.646 Base-Backbone interact. energy: -2.120 local terms energy: -497.150179 where: bonds (distance) C4'-P energy: -99.144 bonds (distance) P-C4' energy: -104.125 flat angles C4'-P-C4' energy: -106.462 flat angles P-C4'-P energy: -66.201 tors. eta vs tors. theta energy: -121.218 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1530.893871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.893871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.759372 (E_RNA) where: Base-Base interactions energy: -1064.885 where: short stacking energy: -418.224 Base-Backbone interact. energy: -0.615 local terms energy: -470.259476 where: bonds (distance) C4'-P energy: -79.313 bonds (distance) P-C4' energy: -105.736 flat angles C4'-P-C4' energy: -107.347 flat angles P-C4'-P energy: -64.039 tors. eta vs tors. theta energy: -113.824 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1431.496757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.496757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.409863 (E_RNA) where: Base-Base interactions energy: -987.122 where: short stacking energy: -393.561 Base-Backbone interact. energy: 1.681 local terms energy: -447.968940 where: bonds (distance) C4'-P energy: -96.041 bonds (distance) P-C4' energy: -108.975 flat angles C4'-P-C4' energy: -84.264 flat angles P-C4'-P energy: -58.023 tors. eta vs tors. theta energy: -100.667 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1370.611133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.611133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.456249 (E_RNA) where: Base-Base interactions energy: -940.012 where: short stacking energy: -374.174 Base-Backbone interact. energy: 0.070 local terms energy: -434.514320 where: bonds (distance) C4'-P energy: -98.778 bonds (distance) P-C4' energy: -97.080 flat angles C4'-P-C4' energy: -88.764 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -95.539 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1299.619373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.619373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.654218 (E_RNA) where: Base-Base interactions energy: -906.678 where: short stacking energy: -363.130 Base-Backbone interact. energy: 2.852 local terms energy: -406.827499 where: bonds (distance) C4'-P energy: -84.819 bonds (distance) P-C4' energy: -75.193 flat angles C4'-P-C4' energy: -77.943 flat angles P-C4'-P energy: -63.978 tors. eta vs tors. theta energy: -104.894 Dist. restrs. and SS energy: 11.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1298.682499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.682499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.515203 (E_RNA) where: Base-Base interactions energy: -924.023 where: short stacking energy: -354.159 Base-Backbone interact. energy: -3.500 local terms energy: -377.992359 where: bonds (distance) C4'-P energy: -66.301 bonds (distance) P-C4' energy: -80.355 flat angles C4'-P-C4' energy: -84.298 flat angles P-C4'-P energy: -61.796 tors. eta vs tors. theta energy: -85.242 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1840.467706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.467706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.081698 (E_RNA) where: Base-Base interactions energy: -1294.693 where: short stacking energy: -537.707 Base-Backbone interact. energy: 0.411 local terms energy: -552.799301 where: bonds (distance) C4'-P energy: -104.575 bonds (distance) P-C4' energy: -105.054 flat angles C4'-P-C4' energy: -117.131 flat angles P-C4'-P energy: -81.417 tors. eta vs tors. theta energy: -144.623 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1796.391395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.391395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.906675 (E_RNA) where: Base-Base interactions energy: -1252.703 where: short stacking energy: -540.519 Base-Backbone interact. energy: -2.011 local terms energy: -543.192695 where: bonds (distance) C4'-P energy: -95.585 bonds (distance) P-C4' energy: -103.813 flat angles C4'-P-C4' energy: -112.062 flat angles P-C4'-P energy: -71.967 tors. eta vs tors. theta energy: -159.766 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1729.505608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.505608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.041893 (E_RNA) where: Base-Base interactions energy: -1200.776 where: short stacking energy: -512.509 Base-Backbone interact. energy: 0.261 local terms energy: -530.527076 where: bonds (distance) C4'-P energy: -89.264 bonds (distance) P-C4' energy: -100.197 flat angles C4'-P-C4' energy: -107.730 flat angles P-C4'-P energy: -77.767 tors. eta vs tors. theta energy: -155.568 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1667.977379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.977379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.203040 (E_RNA) where: Base-Base interactions energy: -1143.035 where: short stacking energy: -494.254 Base-Backbone interact. energy: -2.380 local terms energy: -530.788301 where: bonds (distance) C4'-P energy: -97.111 bonds (distance) P-C4' energy: -106.055 flat angles C4'-P-C4' energy: -113.182 flat angles P-C4'-P energy: -78.008 tors. eta vs tors. theta energy: -136.433 Dist. restrs. and SS energy: 8.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1629.390989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.390989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.935794 (E_RNA) where: Base-Base interactions energy: -1132.354 where: short stacking energy: -442.076 Base-Backbone interact. energy: -1.798 local terms energy: -496.783648 where: bonds (distance) C4'-P energy: -96.030 bonds (distance) P-C4' energy: -92.967 flat angles C4'-P-C4' energy: -112.182 flat angles P-C4'-P energy: -72.418 tors. eta vs tors. theta energy: -123.187 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1524.494978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.494978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.630310 (E_RNA) where: Base-Base interactions energy: -1075.970 where: short stacking energy: -433.319 Base-Backbone interact. energy: 1.479 local terms energy: -452.139899 where: bonds (distance) C4'-P energy: -73.832 bonds (distance) P-C4' energy: -98.102 flat angles C4'-P-C4' energy: -103.352 flat angles P-C4'-P energy: -69.570 tors. eta vs tors. theta energy: -107.284 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1403.277543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.277543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.689972 (E_RNA) where: Base-Base interactions energy: -972.705 where: short stacking energy: -404.087 Base-Backbone interact. energy: 0.220 local terms energy: -433.204624 where: bonds (distance) C4'-P energy: -82.877 bonds (distance) P-C4' energy: -105.541 flat angles C4'-P-C4' energy: -85.564 flat angles P-C4'-P energy: -58.726 tors. eta vs tors. theta energy: -100.497 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1361.138739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.138739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.987332 (E_RNA) where: Base-Base interactions energy: -975.624 where: short stacking energy: -376.363 Base-Backbone interact. energy: -0.385 local terms energy: -388.978290 where: bonds (distance) C4'-P energy: -83.559 bonds (distance) P-C4' energy: -88.678 flat angles C4'-P-C4' energy: -79.461 flat angles P-C4'-P energy: -56.344 tors. eta vs tors. theta energy: -80.937 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1283.212016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.212016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.410436 (E_RNA) where: Base-Base interactions energy: -867.273 where: short stacking energy: -344.179 Base-Backbone interact. energy: 3.434 local terms energy: -428.571846 where: bonds (distance) C4'-P energy: -94.400 bonds (distance) P-C4' energy: -83.447 flat angles C4'-P-C4' energy: -76.371 flat angles P-C4'-P energy: -79.054 tors. eta vs tors. theta energy: -95.301 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1234.915686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.915686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.255979 (E_RNA) where: Base-Base interactions energy: -880.164 where: short stacking energy: -336.563 Base-Backbone interact. energy: -1.239 local terms energy: -360.852923 where: bonds (distance) C4'-P energy: -81.204 bonds (distance) P-C4' energy: -72.284 flat angles C4'-P-C4' energy: -80.157 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -81.862 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1863.867614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.867614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.875624 (E_RNA) where: Base-Base interactions energy: -1317.271 where: short stacking energy: -555.286 Base-Backbone interact. energy: -0.428 local terms energy: -553.176426 where: bonds (distance) C4'-P energy: -101.718 bonds (distance) P-C4' energy: -102.093 flat angles C4'-P-C4' energy: -118.168 flat angles P-C4'-P energy: -71.985 tors. eta vs tors. theta energy: -159.213 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1827.401097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.401097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.534186 (E_RNA) where: Base-Base interactions energy: -1253.496 where: short stacking energy: -529.278 Base-Backbone interact. energy: 1.260 local terms energy: -576.298407 where: bonds (distance) C4'-P energy: -102.634 bonds (distance) P-C4' energy: -110.925 flat angles C4'-P-C4' energy: -115.047 flat angles P-C4'-P energy: -86.834 tors. eta vs tors. theta energy: -160.859 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1706.397448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.397448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.806165 (E_RNA) where: Base-Base interactions energy: -1185.163 where: short stacking energy: -506.216 Base-Backbone interact. energy: 1.385 local terms energy: -525.028834 where: bonds (distance) C4'-P energy: -89.126 bonds (distance) P-C4' energy: -85.137 flat angles C4'-P-C4' energy: -112.157 flat angles P-C4'-P energy: -74.364 tors. eta vs tors. theta energy: -164.245 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1672.959880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.959880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.818453 (E_RNA) where: Base-Base interactions energy: -1175.853 where: short stacking energy: -495.235 Base-Backbone interact. energy: -1.707 local terms energy: -502.258397 where: bonds (distance) C4'-P energy: -81.416 bonds (distance) P-C4' energy: -90.822 flat angles C4'-P-C4' energy: -114.886 flat angles P-C4'-P energy: -75.371 tors. eta vs tors. theta energy: -139.763 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1623.562878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.562878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.131682 (E_RNA) where: Base-Base interactions energy: -1145.341 where: short stacking energy: -471.550 Base-Backbone interact. energy: -4.782 local terms energy: -475.008672 where: bonds (distance) C4'-P energy: -80.625 bonds (distance) P-C4' energy: -90.313 flat angles C4'-P-C4' energy: -102.032 flat angles P-C4'-P energy: -72.250 tors. eta vs tors. theta energy: -129.788 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1542.006830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.006830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.360601 (E_RNA) where: Base-Base interactions energy: -1084.490 where: short stacking energy: -433.077 Base-Backbone interact. energy: 2.938 local terms energy: -465.808635 where: bonds (distance) C4'-P energy: -75.653 bonds (distance) P-C4' energy: -96.324 flat angles C4'-P-C4' energy: -109.783 flat angles P-C4'-P energy: -70.859 tors. eta vs tors. theta energy: -113.191 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1423.052267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.052267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.063254 (E_RNA) where: Base-Base interactions energy: -964.137 where: short stacking energy: -387.432 Base-Backbone interact. energy: -1.734 local terms energy: -459.191856 where: bonds (distance) C4'-P energy: -97.570 bonds (distance) P-C4' energy: -86.538 flat angles C4'-P-C4' energy: -95.810 flat angles P-C4'-P energy: -63.010 tors. eta vs tors. theta energy: -116.264 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1359.441546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.441546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.016857 (E_RNA) where: Base-Base interactions energy: -948.673 where: short stacking energy: -359.949 Base-Backbone interact. energy: -2.456 local terms energy: -411.887991 where: bonds (distance) C4'-P energy: -81.251 bonds (distance) P-C4' energy: -91.244 flat angles C4'-P-C4' energy: -94.834 flat angles P-C4'-P energy: -59.428 tors. eta vs tors. theta energy: -85.131 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1228.986623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.986623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.952756 (E_RNA) where: Base-Base interactions energy: -854.402 where: short stacking energy: -336.802 Base-Backbone interact. energy: 3.050 local terms energy: -388.600716 where: bonds (distance) C4'-P energy: -81.854 bonds (distance) P-C4' energy: -88.578 flat angles C4'-P-C4' energy: -89.640 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -80.322 Dist. restrs. and SS energy: 10.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1174.237131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.237131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.595256 (E_RNA) where: Base-Base interactions energy: -800.566 where: short stacking energy: -309.424 Base-Backbone interact. energy: 9.785 local terms energy: -390.813759 where: bonds (distance) C4'-P energy: -77.517 bonds (distance) P-C4' energy: -96.570 flat angles C4'-P-C4' energy: -81.524 flat angles P-C4'-P energy: -62.300 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1845.699516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.699516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.926182 (E_RNA) where: Base-Base interactions energy: -1277.140 where: short stacking energy: -545.573 Base-Backbone interact. energy: -2.638 local terms energy: -567.147605 where: bonds (distance) C4'-P energy: -105.076 bonds (distance) P-C4' energy: -107.135 flat angles C4'-P-C4' energy: -118.861 flat angles P-C4'-P energy: -79.251 tors. eta vs tors. theta energy: -156.825 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1828.438521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.438521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.395717 (E_RNA) where: Base-Base interactions energy: -1278.663 where: short stacking energy: -528.669 Base-Backbone interact. energy: -2.267 local terms energy: -554.466443 where: bonds (distance) C4'-P energy: -86.523 bonds (distance) P-C4' energy: -105.042 flat angles C4'-P-C4' energy: -124.054 flat angles P-C4'-P energy: -84.929 tors. eta vs tors. theta energy: -153.918 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1737.421020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.421020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.673488 (E_RNA) where: Base-Base interactions energy: -1186.125 where: short stacking energy: -507.129 Base-Backbone interact. energy: -2.173 local terms energy: -550.375337 where: bonds (distance) C4'-P energy: -98.807 bonds (distance) P-C4' energy: -101.409 flat angles C4'-P-C4' energy: -115.296 flat angles P-C4'-P energy: -81.650 tors. eta vs tors. theta energy: -153.213 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1656.544237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.544237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.090721 (E_RNA) where: Base-Base interactions energy: -1144.820 where: short stacking energy: -471.989 Base-Backbone interact. energy: -0.921 local terms energy: -517.349305 where: bonds (distance) C4'-P energy: -94.494 bonds (distance) P-C4' energy: -94.574 flat angles C4'-P-C4' energy: -117.319 flat angles P-C4'-P energy: -76.833 tors. eta vs tors. theta energy: -134.130 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1585.842086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.842086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.788237 (E_RNA) where: Base-Base interactions energy: -1120.198 where: short stacking energy: -440.269 Base-Backbone interact. energy: 1.279 local terms energy: -467.869451 where: bonds (distance) C4'-P energy: -102.496 bonds (distance) P-C4' energy: -77.207 flat angles C4'-P-C4' energy: -92.013 flat angles P-C4'-P energy: -73.052 tors. eta vs tors. theta energy: -123.102 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1540.520426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.520426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.414820 (E_RNA) where: Base-Base interactions energy: -1075.211 where: short stacking energy: -429.481 Base-Backbone interact. energy: -2.141 local terms energy: -466.063389 where: bonds (distance) C4'-P energy: -80.510 bonds (distance) P-C4' energy: -91.831 flat angles C4'-P-C4' energy: -101.807 flat angles P-C4'-P energy: -77.533 tors. eta vs tors. theta energy: -114.382 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1393.606531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.606531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.834673 (E_RNA) where: Base-Base interactions energy: -990.431 where: short stacking energy: -380.353 Base-Backbone interact. energy: 0.068 local terms energy: -406.472345 where: bonds (distance) C4'-P energy: -75.375 bonds (distance) P-C4' energy: -87.434 flat angles C4'-P-C4' energy: -87.665 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -98.922 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1397.756072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.756072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.330584 (E_RNA) where: Base-Base interactions energy: -983.139 where: short stacking energy: -388.843 Base-Backbone interact. energy: 1.810 local terms energy: -419.001374 where: bonds (distance) C4'-P energy: -92.038 bonds (distance) P-C4' energy: -84.939 flat angles C4'-P-C4' energy: -93.077 flat angles P-C4'-P energy: -57.945 tors. eta vs tors. theta energy: -91.004 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1212.127691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.127691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.077950 (E_RNA) where: Base-Base interactions energy: -860.331 where: short stacking energy: -335.284 Base-Backbone interact. energy: -3.197 local terms energy: -351.550186 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -73.214 flat angles C4'-P-C4' energy: -86.286 flat angles P-C4'-P energy: -52.274 tors. eta vs tors. theta energy: -82.200 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1197.578876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.578876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.179351 (E_RNA) where: Base-Base interactions energy: -840.016 where: short stacking energy: -323.865 Base-Backbone interact. energy: -1.154 local terms energy: -361.008694 where: bonds (distance) C4'-P energy: -73.757 bonds (distance) P-C4' energy: -82.531 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -50.066 tors. eta vs tors. theta energy: -80.597 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1853.970932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.970932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.294513 (E_RNA) where: Base-Base interactions energy: -1286.899 where: short stacking energy: -560.042 Base-Backbone interact. energy: -1.246 local terms energy: -567.149432 where: bonds (distance) C4'-P energy: -106.661 bonds (distance) P-C4' energy: -109.815 flat angles C4'-P-C4' energy: -118.825 flat angles P-C4'-P energy: -75.548 tors. eta vs tors. theta energy: -156.301 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1804.246219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.246219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.692508 (E_RNA) where: Base-Base interactions energy: -1262.514 where: short stacking energy: -516.112 Base-Backbone interact. energy: 7.231 local terms energy: -555.409001 where: bonds (distance) C4'-P energy: -99.265 bonds (distance) P-C4' energy: -89.784 flat angles C4'-P-C4' energy: -129.565 flat angles P-C4'-P energy: -80.497 tors. eta vs tors. theta energy: -156.297 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1738.410986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.410986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.550091 (E_RNA) where: Base-Base interactions energy: -1194.012 where: short stacking energy: -526.096 Base-Backbone interact. energy: -2.665 local terms energy: -542.872645 where: bonds (distance) C4'-P energy: -95.136 bonds (distance) P-C4' energy: -91.091 flat angles C4'-P-C4' energy: -118.530 flat angles P-C4'-P energy: -82.429 tors. eta vs tors. theta energy: -155.686 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1616.440631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.440631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.262027 (E_RNA) where: Base-Base interactions energy: -1145.344 where: short stacking energy: -503.353 Base-Backbone interact. energy: -0.399 local terms energy: -481.519308 where: bonds (distance) C4'-P energy: -83.156 bonds (distance) P-C4' energy: -94.894 flat angles C4'-P-C4' energy: -105.658 flat angles P-C4'-P energy: -65.897 tors. eta vs tors. theta energy: -131.914 Dist. restrs. and SS energy: 10.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1599.648763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.648763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.698703 (E_RNA) where: Base-Base interactions energy: -1110.270 where: short stacking energy: -424.195 Base-Backbone interact. energy: -3.574 local terms energy: -488.854171 where: bonds (distance) C4'-P energy: -94.203 bonds (distance) P-C4' energy: -101.826 flat angles C4'-P-C4' energy: -106.360 flat angles P-C4'-P energy: -71.419 tors. eta vs tors. theta energy: -115.047 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1559.945946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.945946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.077872 (E_RNA) where: Base-Base interactions energy: -1087.387 where: short stacking energy: -433.600 Base-Backbone interact. energy: 0.197 local terms energy: -474.887400 where: bonds (distance) C4'-P energy: -93.520 bonds (distance) P-C4' energy: -97.946 flat angles C4'-P-C4' energy: -102.147 flat angles P-C4'-P energy: -66.375 tors. eta vs tors. theta energy: -114.898 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1414.424359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.424359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.488884 (E_RNA) where: Base-Base interactions energy: -1010.843 where: short stacking energy: -400.895 Base-Backbone interact. energy: 1.503 local terms energy: -406.148562 where: bonds (distance) C4'-P energy: -87.967 bonds (distance) P-C4' energy: -96.135 flat angles C4'-P-C4' energy: -74.204 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -94.680 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1386.664437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.664437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.996169 (E_RNA) where: Base-Base interactions energy: -973.091 where: short stacking energy: -373.987 Base-Backbone interact. energy: -1.110 local terms energy: -415.795326 where: bonds (distance) C4'-P energy: -81.435 bonds (distance) P-C4' energy: -81.784 flat angles C4'-P-C4' energy: -104.067 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -102.089 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1280.057130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.057130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.235566 (E_RNA) where: Base-Base interactions energy: -868.492 where: short stacking energy: -350.059 Base-Backbone interact. energy: -0.111 local terms energy: -418.632487 where: bonds (distance) C4'-P energy: -86.676 bonds (distance) P-C4' energy: -95.850 flat angles C4'-P-C4' energy: -78.288 flat angles P-C4'-P energy: -66.999 tors. eta vs tors. theta energy: -90.819 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1213.429228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.429228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.236085 (E_RNA) where: Base-Base interactions energy: -834.488 where: short stacking energy: -305.282 Base-Backbone interact. energy: -1.338 local terms energy: -384.409988 where: bonds (distance) C4'-P energy: -82.023 bonds (distance) P-C4' energy: -80.885 flat angles C4'-P-C4' energy: -78.534 flat angles P-C4'-P energy: -60.888 tors. eta vs tors. theta energy: -82.081 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1861.726960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.726960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.949131 (E_RNA) where: Base-Base interactions energy: -1290.853 where: short stacking energy: -549.495 Base-Backbone interact. energy: -1.047 local terms energy: -571.049049 where: bonds (distance) C4'-P energy: -98.832 bonds (distance) P-C4' energy: -113.155 flat angles C4'-P-C4' energy: -121.330 flat angles P-C4'-P energy: -80.450 tors. eta vs tors. theta energy: -157.282 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1817.261890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.261890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.419714 (E_RNA) where: Base-Base interactions energy: -1284.901 where: short stacking energy: -525.723 Base-Backbone interact. energy: -3.116 local terms energy: -535.403494 where: bonds (distance) C4'-P energy: -99.317 bonds (distance) P-C4' energy: -89.272 flat angles C4'-P-C4' energy: -117.355 flat angles P-C4'-P energy: -73.345 tors. eta vs tors. theta energy: -156.115 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1739.892260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.892260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.748419 (E_RNA) where: Base-Base interactions energy: -1196.988 where: short stacking energy: -511.961 Base-Backbone interact. energy: -1.516 local terms energy: -543.244432 where: bonds (distance) C4'-P energy: -94.177 bonds (distance) P-C4' energy: -100.078 flat angles C4'-P-C4' energy: -119.806 flat angles P-C4'-P energy: -76.705 tors. eta vs tors. theta energy: -152.478 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1647.047442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.047442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.963642 (E_RNA) where: Base-Base interactions energy: -1147.493 where: short stacking energy: -469.035 Base-Backbone interact. energy: -1.421 local terms energy: -504.050351 where: bonds (distance) C4'-P energy: -90.427 bonds (distance) P-C4' energy: -105.253 flat angles C4'-P-C4' energy: -102.141 flat angles P-C4'-P energy: -80.771 tors. eta vs tors. theta energy: -125.457 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1572.700698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.700698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.688347 (E_RNA) where: Base-Base interactions energy: -1106.985 where: short stacking energy: -460.618 Base-Backbone interact. energy: 0.076 local terms energy: -467.779278 where: bonds (distance) C4'-P energy: -85.349 bonds (distance) P-C4' energy: -87.788 flat angles C4'-P-C4' energy: -117.628 flat angles P-C4'-P energy: -54.314 tors. eta vs tors. theta energy: -122.701 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1590.590584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.590584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.617221 (E_RNA) where: Base-Base interactions energy: -1117.134 where: short stacking energy: -456.395 Base-Backbone interact. energy: -3.057 local terms energy: -472.426153 where: bonds (distance) C4'-P energy: -81.895 bonds (distance) P-C4' energy: -88.802 flat angles C4'-P-C4' energy: -102.945 flat angles P-C4'-P energy: -76.564 tors. eta vs tors. theta energy: -122.220 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1430.269524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.269524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.584713 (E_RNA) where: Base-Base interactions energy: -986.847 where: short stacking energy: -388.687 Base-Backbone interact. energy: 2.437 local terms energy: -450.174910 where: bonds (distance) C4'-P energy: -74.462 bonds (distance) P-C4' energy: -81.667 flat angles C4'-P-C4' energy: -116.295 flat angles P-C4'-P energy: -67.813 tors. eta vs tors. theta energy: -109.938 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1370.211281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.211281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.253892 (E_RNA) where: Base-Base interactions energy: -952.723 where: short stacking energy: -378.742 Base-Backbone interact. energy: 2.025 local terms energy: -420.556090 where: bonds (distance) C4'-P energy: -92.499 bonds (distance) P-C4' energy: -70.941 flat angles C4'-P-C4' energy: -101.604 flat angles P-C4'-P energy: -71.145 tors. eta vs tors. theta energy: -84.368 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1300.585938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.585938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.099989 (E_RNA) where: Base-Base interactions energy: -903.477 where: short stacking energy: -353.702 Base-Backbone interact. energy: 1.544 local terms energy: -403.166180 where: bonds (distance) C4'-P energy: -74.508 bonds (distance) P-C4' energy: -78.469 flat angles C4'-P-C4' energy: -103.221 flat angles P-C4'-P energy: -48.055 tors. eta vs tors. theta energy: -98.914 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1199.682815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.682815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.427941 (E_RNA) where: Base-Base interactions energy: -842.475 where: short stacking energy: -340.477 Base-Backbone interact. energy: -4.042 local terms energy: -360.910765 where: bonds (distance) C4'-P energy: -79.845 bonds (distance) P-C4' energy: -94.569 flat angles C4'-P-C4' energy: -74.531 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -69.346 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1867.506986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.506986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.253113 (E_RNA) where: Base-Base interactions energy: -1293.948 where: short stacking energy: -537.829 Base-Backbone interact. energy: -1.266 local terms energy: -574.039762 where: bonds (distance) C4'-P energy: -98.090 bonds (distance) P-C4' energy: -112.946 flat angles C4'-P-C4' energy: -122.828 flat angles P-C4'-P energy: -75.926 tors. eta vs tors. theta energy: -164.250 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1812.485111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.485111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.309893 (E_RNA) where: Base-Base interactions energy: -1281.243 where: short stacking energy: -539.489 Base-Backbone interact. energy: -3.976 local terms energy: -534.090785 where: bonds (distance) C4'-P energy: -90.875 bonds (distance) P-C4' energy: -110.774 flat angles C4'-P-C4' energy: -109.739 flat angles P-C4'-P energy: -64.611 tors. eta vs tors. theta energy: -158.092 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1749.937258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.937258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.158679 (E_RNA) where: Base-Base interactions energy: -1204.458 where: short stacking energy: -509.054 Base-Backbone interact. energy: -0.017 local terms energy: -546.683599 where: bonds (distance) C4'-P energy: -104.234 bonds (distance) P-C4' energy: -98.157 flat angles C4'-P-C4' energy: -110.243 flat angles P-C4'-P energy: -74.365 tors. eta vs tors. theta energy: -159.685 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1650.249984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.249984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.086848 (E_RNA) where: Base-Base interactions energy: -1148.076 where: short stacking energy: -471.122 Base-Backbone interact. energy: -1.002 local terms energy: -507.008718 where: bonds (distance) C4'-P energy: -93.566 bonds (distance) P-C4' energy: -96.703 flat angles C4'-P-C4' energy: -119.140 flat angles P-C4'-P energy: -58.752 tors. eta vs tors. theta energy: -138.849 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1562.636665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.636665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.888106 (E_RNA) where: Base-Base interactions energy: -1070.013 where: short stacking energy: -438.661 Base-Backbone interact. energy: -1.381 local terms energy: -494.493898 where: bonds (distance) C4'-P energy: -84.631 bonds (distance) P-C4' energy: -98.226 flat angles C4'-P-C4' energy: -111.308 flat angles P-C4'-P energy: -84.030 tors. eta vs tors. theta energy: -116.299 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1551.251527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.251527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.068585 (E_RNA) where: Base-Base interactions energy: -1074.483 where: short stacking energy: -429.824 Base-Backbone interact. energy: -4.595 local terms energy: -473.990558 where: bonds (distance) C4'-P energy: -90.513 bonds (distance) P-C4' energy: -87.946 flat angles C4'-P-C4' energy: -104.796 flat angles P-C4'-P energy: -72.370 tors. eta vs tors. theta energy: -118.365 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1469.033062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.033062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.394720 (E_RNA) where: Base-Base interactions energy: -1024.799 where: short stacking energy: -418.909 Base-Backbone interact. energy: 6.097 local terms energy: -453.692812 where: bonds (distance) C4'-P energy: -83.481 bonds (distance) P-C4' energy: -99.427 flat angles C4'-P-C4' energy: -105.872 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -115.758 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1305.048939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.048939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.522581 (E_RNA) where: Base-Base interactions energy: -903.024 where: short stacking energy: -360.166 Base-Backbone interact. energy: -1.085 local terms energy: -404.412957 where: bonds (distance) C4'-P energy: -85.242 bonds (distance) P-C4' energy: -85.900 flat angles C4'-P-C4' energy: -93.460 flat angles P-C4'-P energy: -54.005 tors. eta vs tors. theta energy: -85.807 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1306.978130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.978130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.715688 (E_RNA) where: Base-Base interactions energy: -906.289 where: short stacking energy: -343.393 Base-Backbone interact. energy: 1.383 local terms energy: -409.809910 where: bonds (distance) C4'-P energy: -86.136 bonds (distance) P-C4' energy: -83.423 flat angles C4'-P-C4' energy: -97.565 flat angles P-C4'-P energy: -55.045 tors. eta vs tors. theta energy: -87.641 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1205.663386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.663386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.346277 (E_RNA) where: Base-Base interactions energy: -839.845 where: short stacking energy: -326.328 Base-Backbone interact. energy: 1.037 local terms energy: -374.538503 where: bonds (distance) C4'-P energy: -74.621 bonds (distance) P-C4' energy: -77.407 flat angles C4'-P-C4' energy: -88.027 flat angles P-C4'-P energy: -51.988 tors. eta vs tors. theta energy: -82.496 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1873.820943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.820943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.282612 (E_RNA) where: Base-Base interactions energy: -1337.290 where: short stacking energy: -545.534 Base-Backbone interact. energy: 7.699 local terms energy: -550.691150 where: bonds (distance) C4'-P energy: -101.476 bonds (distance) P-C4' energy: -115.874 flat angles C4'-P-C4' energy: -109.598 flat angles P-C4'-P energy: -71.817 tors. eta vs tors. theta energy: -151.926 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1810.926792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.926792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.793339 (E_RNA) where: Base-Base interactions energy: -1267.069 where: short stacking energy: -543.045 Base-Backbone interact. energy: -1.364 local terms energy: -544.360696 where: bonds (distance) C4'-P energy: -95.076 bonds (distance) P-C4' energy: -98.705 flat angles C4'-P-C4' energy: -110.102 flat angles P-C4'-P energy: -75.624 tors. eta vs tors. theta energy: -164.854 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1693.601730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.601730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.416328 (E_RNA) where: Base-Base interactions energy: -1186.361 where: short stacking energy: -501.992 Base-Backbone interact. energy: -5.609 local terms energy: -508.446900 where: bonds (distance) C4'-P energy: -96.879 bonds (distance) P-C4' energy: -95.828 flat angles C4'-P-C4' energy: -105.524 flat angles P-C4'-P energy: -72.843 tors. eta vs tors. theta energy: -137.373 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1711.708774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.708774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.301536 (E_RNA) where: Base-Base interactions energy: -1186.496 where: short stacking energy: -520.350 Base-Backbone interact. energy: -3.189 local terms energy: -523.616329 where: bonds (distance) C4'-P energy: -94.879 bonds (distance) P-C4' energy: -87.810 flat angles C4'-P-C4' energy: -114.074 flat angles P-C4'-P energy: -74.249 tors. eta vs tors. theta energy: -152.604 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1593.888123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.888123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.841621 (E_RNA) where: Base-Base interactions energy: -1123.975 where: short stacking energy: -437.384 Base-Backbone interact. energy: -3.104 local terms energy: -467.762242 where: bonds (distance) C4'-P energy: -105.065 bonds (distance) P-C4' energy: -75.043 flat angles C4'-P-C4' energy: -106.852 flat angles P-C4'-P energy: -69.366 tors. eta vs tors. theta energy: -111.437 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1554.879430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.879430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.906182 (E_RNA) where: Base-Base interactions energy: -1078.231 where: short stacking energy: -439.329 Base-Backbone interact. energy: 0.122 local terms energy: -479.796888 where: bonds (distance) C4'-P energy: -96.862 bonds (distance) P-C4' energy: -99.422 flat angles C4'-P-C4' energy: -94.569 flat angles P-C4'-P energy: -68.857 tors. eta vs tors. theta energy: -120.086 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1452.530903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.530903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.963582 (E_RNA) where: Base-Base interactions energy: -1022.154 where: short stacking energy: -418.443 Base-Backbone interact. energy: -1.786 local terms energy: -431.023487 where: bonds (distance) C4'-P energy: -78.870 bonds (distance) P-C4' energy: -79.038 flat angles C4'-P-C4' energy: -104.398 flat angles P-C4'-P energy: -49.960 tors. eta vs tors. theta energy: -118.757 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1322.510247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.510247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.477302 (E_RNA) where: Base-Base interactions energy: -928.166 where: short stacking energy: -358.905 Base-Backbone interact. energy: -3.107 local terms energy: -398.204620 where: bonds (distance) C4'-P energy: -77.354 bonds (distance) P-C4' energy: -78.343 flat angles C4'-P-C4' energy: -89.236 flat angles P-C4'-P energy: -57.678 tors. eta vs tors. theta energy: -95.594 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1276.517660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.517660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.899979 (E_RNA) where: Base-Base interactions energy: -903.317 where: short stacking energy: -363.330 Base-Backbone interact. energy: 1.719 local terms energy: -376.302533 where: bonds (distance) C4'-P energy: -68.205 bonds (distance) P-C4' energy: -76.061 flat angles C4'-P-C4' energy: -87.357 flat angles P-C4'-P energy: -53.372 tors. eta vs tors. theta energy: -91.308 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1203.664338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.664338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.599677 (E_RNA) where: Base-Base interactions energy: -837.296 where: short stacking energy: -341.785 Base-Backbone interact. energy: -1.723 local terms energy: -370.580303 where: bonds (distance) C4'-P energy: -91.606 bonds (distance) P-C4' energy: -75.483 flat angles C4'-P-C4' energy: -69.592 flat angles P-C4'-P energy: -52.635 tors. eta vs tors. theta energy: -81.264 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1886.717541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.717541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.942774 (E_RNA) where: Base-Base interactions energy: -1316.481 where: short stacking energy: -549.904 Base-Backbone interact. energy: -2.631 local terms energy: -573.830250 where: bonds (distance) C4'-P energy: -111.178 bonds (distance) P-C4' energy: -103.019 flat angles C4'-P-C4' energy: -120.265 flat angles P-C4'-P energy: -83.832 tors. eta vs tors. theta energy: -155.536 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1848.800006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.800006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.402086 (E_RNA) where: Base-Base interactions energy: -1282.427 where: short stacking energy: -544.801 Base-Backbone interact. energy: 3.439 local terms energy: -571.413814 where: bonds (distance) C4'-P energy: -110.107 bonds (distance) P-C4' energy: -104.368 flat angles C4'-P-C4' energy: -108.991 flat angles P-C4'-P energy: -83.358 tors. eta vs tors. theta energy: -164.590 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1700.608893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.608893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.140008 (E_RNA) where: Base-Base interactions energy: -1190.993 where: short stacking energy: -513.147 Base-Backbone interact. energy: -1.325 local terms energy: -515.821454 where: bonds (distance) C4'-P energy: -95.093 bonds (distance) P-C4' energy: -105.736 flat angles C4'-P-C4' energy: -105.815 flat angles P-C4'-P energy: -65.205 tors. eta vs tors. theta energy: -143.972 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1690.080666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.080666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.650635 (E_RNA) where: Base-Base interactions energy: -1197.967 where: short stacking energy: -517.449 Base-Backbone interact. energy: -0.248 local terms energy: -492.435771 where: bonds (distance) C4'-P energy: -77.174 bonds (distance) P-C4' energy: -89.327 flat angles C4'-P-C4' energy: -113.419 flat angles P-C4'-P energy: -72.136 tors. eta vs tors. theta energy: -140.379 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1607.308591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.308591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.955535 (E_RNA) where: Base-Base interactions energy: -1123.880 where: short stacking energy: -439.032 Base-Backbone interact. energy: -3.657 local terms energy: -481.418175 where: bonds (distance) C4'-P energy: -81.956 bonds (distance) P-C4' energy: -99.209 flat angles C4'-P-C4' energy: -108.128 flat angles P-C4'-P energy: -68.272 tors. eta vs tors. theta energy: -123.853 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1544.549931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.549931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.471775 (E_RNA) where: Base-Base interactions energy: -1086.770 where: short stacking energy: -416.647 Base-Backbone interact. energy: 1.702 local terms energy: -462.403111 where: bonds (distance) C4'-P energy: -93.684 bonds (distance) P-C4' energy: -91.571 flat angles C4'-P-C4' energy: -92.724 flat angles P-C4'-P energy: -63.492 tors. eta vs tors. theta energy: -120.932 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1428.975650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.975650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.960664 (E_RNA) where: Base-Base interactions energy: -991.813 where: short stacking energy: -405.139 Base-Backbone interact. energy: -3.218 local terms energy: -436.929276 where: bonds (distance) C4'-P energy: -69.274 bonds (distance) P-C4' energy: -99.096 flat angles C4'-P-C4' energy: -114.758 flat angles P-C4'-P energy: -56.226 tors. eta vs tors. theta energy: -97.575 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1333.642635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.642635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.284691 (E_RNA) where: Base-Base interactions energy: -958.902 where: short stacking energy: -365.643 Base-Backbone interact. energy: 3.853 local terms energy: -381.235590 where: bonds (distance) C4'-P energy: -64.521 bonds (distance) P-C4' energy: -93.574 flat angles C4'-P-C4' energy: -71.965 flat angles P-C4'-P energy: -64.415 tors. eta vs tors. theta energy: -86.760 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1324.427020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.427020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.582466 (E_RNA) where: Base-Base interactions energy: -946.524 where: short stacking energy: -391.201 Base-Backbone interact. energy: 5.501 local terms energy: -389.559946 where: bonds (distance) C4'-P energy: -83.517 bonds (distance) P-C4' energy: -71.817 flat angles C4'-P-C4' energy: -93.938 flat angles P-C4'-P energy: -46.035 tors. eta vs tors. theta energy: -94.252 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1209.123510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.123510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.921336 (E_RNA) where: Base-Base interactions energy: -815.076 where: short stacking energy: -324.024 Base-Backbone interact. energy: -1.631 local terms energy: -405.214947 where: bonds (distance) C4'-P energy: -68.406 bonds (distance) P-C4' energy: -96.216 flat angles C4'-P-C4' energy: -97.651 flat angles P-C4'-P energy: -65.629 tors. eta vs tors. theta energy: -77.313 Dist. restrs. and SS energy: 12.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1856.800614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.800614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.569355 (E_RNA) where: Base-Base interactions energy: -1286.630 where: short stacking energy: -529.958 Base-Backbone interact. energy: 2.441 local terms energy: -579.380292 where: bonds (distance) C4'-P energy: -103.339 bonds (distance) P-C4' energy: -111.197 flat angles C4'-P-C4' energy: -127.617 flat angles P-C4'-P energy: -87.813 tors. eta vs tors. theta energy: -149.414 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1829.465835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.465835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.141101 (E_RNA) where: Base-Base interactions energy: -1269.531 where: short stacking energy: -503.353 Base-Backbone interact. energy: -2.106 local terms energy: -558.504096 where: bonds (distance) C4'-P energy: -103.081 bonds (distance) P-C4' energy: -111.964 flat angles C4'-P-C4' energy: -120.394 flat angles P-C4'-P energy: -75.384 tors. eta vs tors. theta energy: -147.681 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1691.225629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.225629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.267075 (E_RNA) where: Base-Base interactions energy: -1173.329 where: short stacking energy: -502.002 Base-Backbone interact. energy: -1.708 local terms energy: -526.229775 where: bonds (distance) C4'-P energy: -80.801 bonds (distance) P-C4' energy: -91.816 flat angles C4'-P-C4' energy: -111.004 flat angles P-C4'-P energy: -87.390 tors. eta vs tors. theta energy: -155.218 Dist. restrs. and SS energy: 10.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1670.133137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.133137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.605732 (E_RNA) where: Base-Base interactions energy: -1132.284 where: short stacking energy: -480.503 Base-Backbone interact. energy: -0.475 local terms energy: -539.847028 where: bonds (distance) C4'-P energy: -82.581 bonds (distance) P-C4' energy: -114.151 flat angles C4'-P-C4' energy: -114.338 flat angles P-C4'-P energy: -76.961 tors. eta vs tors. theta energy: -151.817 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1600.721859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.721859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.797579 (E_RNA) where: Base-Base interactions energy: -1130.452 where: short stacking energy: -434.857 Base-Backbone interact. energy: 2.701 local terms energy: -475.045818 where: bonds (distance) C4'-P energy: -86.030 bonds (distance) P-C4' energy: -103.172 flat angles C4'-P-C4' energy: -103.855 flat angles P-C4'-P energy: -69.540 tors. eta vs tors. theta energy: -112.449 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1534.221581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.221581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.863185 (E_RNA) where: Base-Base interactions energy: -1090.731 where: short stacking energy: -440.664 Base-Backbone interact. energy: 0.782 local terms energy: -447.914527 where: bonds (distance) C4'-P energy: -70.738 bonds (distance) P-C4' energy: -90.164 flat angles C4'-P-C4' energy: -104.334 flat angles P-C4'-P energy: -63.919 tors. eta vs tors. theta energy: -118.759 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1440.391598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.391598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.682998 (E_RNA) where: Base-Base interactions energy: -971.885 where: short stacking energy: -409.328 Base-Backbone interact. energy: -3.551 local terms energy: -467.246507 where: bonds (distance) C4'-P energy: -100.545 bonds (distance) P-C4' energy: -89.030 flat angles C4'-P-C4' energy: -108.838 flat angles P-C4'-P energy: -49.957 tors. eta vs tors. theta energy: -118.877 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1347.755344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.755344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.429907 (E_RNA) where: Base-Base interactions energy: -950.219 where: short stacking energy: -372.990 Base-Backbone interact. energy: 1.354 local terms energy: -403.564987 where: bonds (distance) C4'-P energy: -78.999 bonds (distance) P-C4' energy: -85.445 flat angles C4'-P-C4' energy: -100.923 flat angles P-C4'-P energy: -59.887 tors. eta vs tors. theta energy: -78.311 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1305.514556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.514556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.074311 (E_RNA) where: Base-Base interactions energy: -910.660 where: short stacking energy: -366.919 Base-Backbone interact. energy: -3.669 local terms energy: -397.744976 where: bonds (distance) C4'-P energy: -74.075 bonds (distance) P-C4' energy: -86.417 flat angles C4'-P-C4' energy: -91.371 flat angles P-C4'-P energy: -48.152 tors. eta vs tors. theta energy: -97.731 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1134.624589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.624589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.895010 (E_RNA) where: Base-Base interactions energy: -797.365 where: short stacking energy: -340.815 Base-Backbone interact. energy: 0.324 local terms energy: -356.854106 where: bonds (distance) C4'-P energy: -68.726 bonds (distance) P-C4' energy: -80.079 flat angles C4'-P-C4' energy: -87.067 flat angles P-C4'-P energy: -45.081 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: 19.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1848.292807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.292807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.738349 (E_RNA) where: Base-Base interactions energy: -1303.999 where: short stacking energy: -536.224 Base-Backbone interact. energy: -0.708 local terms energy: -550.031309 where: bonds (distance) C4'-P energy: -94.643 bonds (distance) P-C4' energy: -106.361 flat angles C4'-P-C4' energy: -111.156 flat angles P-C4'-P energy: -83.245 tors. eta vs tors. theta energy: -154.627 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1826.466627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.466627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.032743 (E_RNA) where: Base-Base interactions energy: -1267.573 where: short stacking energy: -539.387 Base-Backbone interact. energy: -2.644 local terms energy: -557.815992 where: bonds (distance) C4'-P energy: -102.830 bonds (distance) P-C4' energy: -93.991 flat angles C4'-P-C4' energy: -120.572 flat angles P-C4'-P energy: -78.110 tors. eta vs tors. theta energy: -162.314 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1698.311205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.311205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.547137 (E_RNA) where: Base-Base interactions energy: -1186.967 where: short stacking energy: -487.773 Base-Backbone interact. energy: -3.247 local terms energy: -513.332336 where: bonds (distance) C4'-P energy: -93.892 bonds (distance) P-C4' energy: -92.819 flat angles C4'-P-C4' energy: -111.176 flat angles P-C4'-P energy: -73.026 tors. eta vs tors. theta energy: -142.419 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1678.352275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.352275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.181990 (E_RNA) where: Base-Base interactions energy: -1159.984 where: short stacking energy: -472.711 Base-Backbone interact. energy: -1.022 local terms energy: -519.176225 where: bonds (distance) C4'-P energy: -97.725 bonds (distance) P-C4' energy: -93.968 flat angles C4'-P-C4' energy: -116.377 flat angles P-C4'-P energy: -78.878 tors. eta vs tors. theta energy: -132.228 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1595.014675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.014675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.029758 (E_RNA) where: Base-Base interactions energy: -1082.049 where: short stacking energy: -436.919 Base-Backbone interact. energy: -1.168 local terms energy: -513.812591 where: bonds (distance) C4'-P energy: -92.966 bonds (distance) P-C4' energy: -91.470 flat angles C4'-P-C4' energy: -129.051 flat angles P-C4'-P energy: -78.836 tors. eta vs tors. theta energy: -121.489 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1520.435927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.435927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.382306 (E_RNA) where: Base-Base interactions energy: -1051.906 where: short stacking energy: -407.823 Base-Backbone interact. energy: 0.367 local terms energy: -476.843777 where: bonds (distance) C4'-P energy: -93.882 bonds (distance) P-C4' energy: -105.409 flat angles C4'-P-C4' energy: -103.480 flat angles P-C4'-P energy: -61.614 tors. eta vs tors. theta energy: -112.458 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1421.971689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.971689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.053149 (E_RNA) where: Base-Base interactions energy: -969.192 where: short stacking energy: -390.633 Base-Backbone interact. energy: 1.961 local terms energy: -456.822966 where: bonds (distance) C4'-P energy: -94.028 bonds (distance) P-C4' energy: -86.576 flat angles C4'-P-C4' energy: -88.468 flat angles P-C4'-P energy: -77.329 tors. eta vs tors. theta energy: -110.421 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1281.733587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.733587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.993452 (E_RNA) where: Base-Base interactions energy: -888.817 where: short stacking energy: -347.050 Base-Backbone interact. energy: 3.924 local terms energy: -399.100526 where: bonds (distance) C4'-P energy: -80.541 bonds (distance) P-C4' energy: -89.272 flat angles C4'-P-C4' energy: -87.777 flat angles P-C4'-P energy: -54.786 tors. eta vs tors. theta energy: -86.724 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1210.899190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.899190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.440427 (E_RNA) where: Base-Base interactions energy: -878.511 where: short stacking energy: -337.301 Base-Backbone interact. energy: -1.203 local terms energy: -334.726528 where: bonds (distance) C4'-P energy: -77.773 bonds (distance) P-C4' energy: -77.283 flat angles C4'-P-C4' energy: -69.880 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -72.493 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1157.079918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.079918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.686520 (E_RNA) where: Base-Base interactions energy: -797.261 where: short stacking energy: -333.636 Base-Backbone interact. energy: 3.865 local terms energy: -377.290286 where: bonds (distance) C4'-P energy: -88.384 bonds (distance) P-C4' energy: -74.569 flat angles C4'-P-C4' energy: -88.424 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -83.092 Dist. restrs. and SS energy: 13.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1863.251837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.251837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.149284 (E_RNA) where: Base-Base interactions energy: -1314.795 where: short stacking energy: -548.634 Base-Backbone interact. energy: -2.154 local terms energy: -553.200135 where: bonds (distance) C4'-P energy: -85.996 bonds (distance) P-C4' energy: -110.750 flat angles C4'-P-C4' energy: -118.159 flat angles P-C4'-P energy: -80.686 tors. eta vs tors. theta energy: -157.609 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1824.368407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.368407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.062521 (E_RNA) where: Base-Base interactions energy: -1254.585 where: short stacking energy: -518.932 Base-Backbone interact. energy: 0.400 local terms energy: -571.877608 where: bonds (distance) C4'-P energy: -107.225 bonds (distance) P-C4' energy: -107.807 flat angles C4'-P-C4' energy: -116.605 flat angles P-C4'-P energy: -79.515 tors. eta vs tors. theta energy: -160.726 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1708.647180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.647180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.369235 (E_RNA) where: Base-Base interactions energy: -1172.626 where: short stacking energy: -469.060 Base-Backbone interact. energy: -0.955 local terms energy: -536.788818 where: bonds (distance) C4'-P energy: -99.940 bonds (distance) P-C4' energy: -102.186 flat angles C4'-P-C4' energy: -122.392 flat angles P-C4'-P energy: -66.630 tors. eta vs tors. theta energy: -145.640 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1681.555355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.555355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.355369 (E_RNA) where: Base-Base interactions energy: -1177.978 where: short stacking energy: -491.060 Base-Backbone interact. energy: 1.984 local terms energy: -514.360960 where: bonds (distance) C4'-P energy: -86.269 bonds (distance) P-C4' energy: -84.651 flat angles C4'-P-C4' energy: -111.480 flat angles P-C4'-P energy: -82.305 tors. eta vs tors. theta energy: -149.656 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1589.188059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.188059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.513506 (E_RNA) where: Base-Base interactions energy: -1111.997 where: short stacking energy: -442.543 Base-Backbone interact. energy: -4.863 local terms energy: -473.653097 where: bonds (distance) C4'-P energy: -60.035 bonds (distance) P-C4' energy: -96.961 flat angles C4'-P-C4' energy: -111.259 flat angles P-C4'-P energy: -82.716 tors. eta vs tors. theta energy: -122.682 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1543.702610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.702610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.244060 (E_RNA) where: Base-Base interactions energy: -1076.650 where: short stacking energy: -442.745 Base-Backbone interact. energy: -0.880 local terms energy: -469.714048 where: bonds (distance) C4'-P energy: -91.460 bonds (distance) P-C4' energy: -100.596 flat angles C4'-P-C4' energy: -103.581 flat angles P-C4'-P energy: -58.031 tors. eta vs tors. theta energy: -116.047 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1506.693042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.693042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.958883 (E_RNA) where: Base-Base interactions energy: -1015.404 where: short stacking energy: -427.166 Base-Backbone interact. energy: -2.949 local terms energy: -490.605793 where: bonds (distance) C4'-P energy: -90.648 bonds (distance) P-C4' energy: -105.828 flat angles C4'-P-C4' energy: -94.065 flat angles P-C4'-P energy: -77.656 tors. eta vs tors. theta energy: -122.407 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1316.305144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.305144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.095207 (E_RNA) where: Base-Base interactions energy: -902.724 where: short stacking energy: -356.293 Base-Backbone interact. energy: -0.757 local terms energy: -419.613814 where: bonds (distance) C4'-P energy: -80.499 bonds (distance) P-C4' energy: -90.358 flat angles C4'-P-C4' energy: -90.858 flat angles P-C4'-P energy: -56.618 tors. eta vs tors. theta energy: -101.280 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1193.215308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.215308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.670350 (E_RNA) where: Base-Base interactions energy: -832.404 where: short stacking energy: -331.214 Base-Backbone interact. energy: -0.144 local terms energy: -378.123076 where: bonds (distance) C4'-P energy: -66.763 bonds (distance) P-C4' energy: -87.175 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -64.780 tors. eta vs tors. theta energy: -82.661 Dist. restrs. and SS energy: 17.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1210.011153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.011153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.841833 (E_RNA) where: Base-Base interactions energy: -823.351 where: short stacking energy: -298.293 Base-Backbone interact. energy: -0.104 local terms energy: -388.386945 where: bonds (distance) C4'-P energy: -87.268 bonds (distance) P-C4' energy: -86.621 flat angles C4'-P-C4' energy: -90.576 flat angles P-C4'-P energy: -71.871 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1879.296360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.296360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.969667 (E_RNA) where: Base-Base interactions energy: -1314.912 where: short stacking energy: -559.886 Base-Backbone interact. energy: -1.105 local terms energy: -570.953026 where: bonds (distance) C4'-P energy: -107.425 bonds (distance) P-C4' energy: -99.499 flat angles C4'-P-C4' energy: -122.124 flat angles P-C4'-P energy: -78.454 tors. eta vs tors. theta energy: -163.451 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1836.006359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.006359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.859659 (E_RNA) where: Base-Base interactions energy: -1259.877 where: short stacking energy: -523.255 Base-Backbone interact. energy: -1.591 local terms energy: -576.391363 where: bonds (distance) C4'-P energy: -101.428 bonds (distance) P-C4' energy: -105.272 flat angles C4'-P-C4' energy: -124.494 flat angles P-C4'-P energy: -80.992 tors. eta vs tors. theta energy: -164.206 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1704.176576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.176576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.016813 (E_RNA) where: Base-Base interactions energy: -1191.384 where: short stacking energy: -481.310 Base-Backbone interact. energy: 3.943 local terms energy: -519.575695 where: bonds (distance) C4'-P energy: -92.440 bonds (distance) P-C4' energy: -88.409 flat angles C4'-P-C4' energy: -125.140 flat angles P-C4'-P energy: -73.511 tors. eta vs tors. theta energy: -140.076 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1626.409342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.409342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.281193 (E_RNA) where: Base-Base interactions energy: -1137.536 where: short stacking energy: -441.485 Base-Backbone interact. energy: -1.743 local terms energy: -489.001793 where: bonds (distance) C4'-P energy: -83.404 bonds (distance) P-C4' energy: -98.379 flat angles C4'-P-C4' energy: -109.929 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -129.259 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1604.807883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.807883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.477170 (E_RNA) where: Base-Base interactions energy: -1118.015 where: short stacking energy: -462.542 Base-Backbone interact. energy: 2.045 local terms energy: -498.506779 where: bonds (distance) C4'-P energy: -95.342 bonds (distance) P-C4' energy: -91.435 flat angles C4'-P-C4' energy: -110.476 flat angles P-C4'-P energy: -66.693 tors. eta vs tors. theta energy: -134.561 Dist. restrs. and SS energy: 9.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1528.449237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.449237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.255838 (E_RNA) where: Base-Base interactions energy: -1072.468 where: short stacking energy: -420.822 Base-Backbone interact. energy: -0.255 local terms energy: -458.532193 where: bonds (distance) C4'-P energy: -107.655 bonds (distance) P-C4' energy: -83.393 flat angles C4'-P-C4' energy: -93.256 flat angles P-C4'-P energy: -70.167 tors. eta vs tors. theta energy: -104.062 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1461.216338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.216338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.945155 (E_RNA) where: Base-Base interactions energy: -1012.314 where: short stacking energy: -419.430 Base-Backbone interact. energy: -3.267 local terms energy: -448.364226 where: bonds (distance) C4'-P energy: -104.693 bonds (distance) P-C4' energy: -87.809 flat angles C4'-P-C4' energy: -89.504 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -118.210 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1220.714529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.714529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.850831 (E_RNA) where: Base-Base interactions energy: -824.929 where: short stacking energy: -320.530 Base-Backbone interact. energy: -2.338 local terms energy: -401.583737 where: bonds (distance) C4'-P energy: -80.932 bonds (distance) P-C4' energy: -104.992 flat angles C4'-P-C4' energy: -88.035 flat angles P-C4'-P energy: -52.485 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1241.647193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.647193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.995892 (E_RNA) where: Base-Base interactions energy: -839.895 where: short stacking energy: -330.592 Base-Backbone interact. energy: 0.298 local terms energy: -408.399403 where: bonds (distance) C4'-P energy: -88.355 bonds (distance) P-C4' energy: -88.383 flat angles C4'-P-C4' energy: -86.755 flat angles P-C4'-P energy: -58.805 tors. eta vs tors. theta energy: -86.102 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1190.853078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.853078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.628917 (E_RNA) where: Base-Base interactions energy: -854.939 where: short stacking energy: -335.545 Base-Backbone interact. energy: 1.402 local terms energy: -341.092090 where: bonds (distance) C4'-P energy: -73.491 bonds (distance) P-C4' energy: -68.455 flat angles C4'-P-C4' energy: -68.678 flat angles P-C4'-P energy: -45.210 tors. eta vs tors. theta energy: -85.258 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1853.339429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.339429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.871794 (E_RNA) where: Base-Base interactions energy: -1291.443 where: short stacking energy: -542.147 Base-Backbone interact. energy: -2.541 local terms energy: -565.887986 where: bonds (distance) C4'-P energy: -105.267 bonds (distance) P-C4' energy: -92.496 flat angles C4'-P-C4' energy: -124.752 flat angles P-C4'-P energy: -79.211 tors. eta vs tors. theta energy: -164.162 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1813.048022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.048022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.099916 (E_RNA) where: Base-Base interactions energy: -1244.405 where: short stacking energy: -523.772 Base-Backbone interact. energy: 3.877 local terms energy: -573.571971 where: bonds (distance) C4'-P energy: -104.147 bonds (distance) P-C4' energy: -108.692 flat angles C4'-P-C4' energy: -115.347 flat angles P-C4'-P energy: -86.722 tors. eta vs tors. theta energy: -158.663 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1701.993404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.993404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.917873 (E_RNA) where: Base-Base interactions energy: -1163.114 where: short stacking energy: -494.306 Base-Backbone interact. energy: 0.107 local terms energy: -543.911232 where: bonds (distance) C4'-P energy: -92.622 bonds (distance) P-C4' energy: -104.112 flat angles C4'-P-C4' energy: -115.094 flat angles P-C4'-P energy: -80.746 tors. eta vs tors. theta energy: -151.337 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1647.391381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.391381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.980619 (E_RNA) where: Base-Base interactions energy: -1163.599 where: short stacking energy: -469.998 Base-Backbone interact. energy: -0.761 local terms energy: -484.621236 where: bonds (distance) C4'-P energy: -84.141 bonds (distance) P-C4' energy: -98.786 flat angles C4'-P-C4' energy: -99.578 flat angles P-C4'-P energy: -79.831 tors. eta vs tors. theta energy: -122.284 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1601.136023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.136023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.491941 (E_RNA) where: Base-Base interactions energy: -1133.067 where: short stacking energy: -467.009 Base-Backbone interact. energy: -3.603 local terms energy: -470.822393 where: bonds (distance) C4'-P energy: -91.027 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -114.644 flat angles P-C4'-P energy: -66.017 tors. eta vs tors. theta energy: -141.363 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1523.652407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.652407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.334953 (E_RNA) where: Base-Base interactions energy: -1069.611 where: short stacking energy: -403.464 Base-Backbone interact. energy: -2.383 local terms energy: -454.340772 where: bonds (distance) C4'-P energy: -90.756 bonds (distance) P-C4' energy: -97.726 flat angles C4'-P-C4' energy: -98.937 flat angles P-C4'-P energy: -61.579 tors. eta vs tors. theta energy: -105.342 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1462.107772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.107772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.315806 (E_RNA) where: Base-Base interactions energy: -1016.581 where: short stacking energy: -423.899 Base-Backbone interact. energy: -4.971 local terms energy: -442.763206 where: bonds (distance) C4'-P energy: -72.520 bonds (distance) P-C4' energy: -96.195 flat angles C4'-P-C4' energy: -95.550 flat angles P-C4'-P energy: -61.746 tors. eta vs tors. theta energy: -116.752 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1238.140082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.140082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.285532 (E_RNA) where: Base-Base interactions energy: -869.855 where: short stacking energy: -339.771 Base-Backbone interact. energy: 0.660 local terms energy: -376.090942 where: bonds (distance) C4'-P energy: -65.648 bonds (distance) P-C4' energy: -87.634 flat angles C4'-P-C4' energy: -88.918 flat angles P-C4'-P energy: -46.435 tors. eta vs tors. theta energy: -87.456 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1315.641564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.641564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.604777 (E_RNA) where: Base-Base interactions energy: -898.654 where: short stacking energy: -364.008 Base-Backbone interact. energy: 2.975 local terms energy: -422.925458 where: bonds (distance) C4'-P energy: -82.836 bonds (distance) P-C4' energy: -98.825 flat angles C4'-P-C4' energy: -87.405 flat angles P-C4'-P energy: -50.788 tors. eta vs tors. theta energy: -103.071 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1184.993697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.993697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.420511 (E_RNA) where: Base-Base interactions energy: -820.750 where: short stacking energy: -324.860 Base-Backbone interact. energy: -0.590 local terms energy: -371.079674 where: bonds (distance) C4'-P energy: -85.243 bonds (distance) P-C4' energy: -60.960 flat angles C4'-P-C4' energy: -90.424 flat angles P-C4'-P energy: -62.959 tors. eta vs tors. theta energy: -71.494 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1849.995157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.995157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.817333 (E_RNA) where: Base-Base interactions energy: -1307.264 where: short stacking energy: -552.734 Base-Backbone interact. energy: -1.318 local terms energy: -550.234765 where: bonds (distance) C4'-P energy: -102.982 bonds (distance) P-C4' energy: -94.619 flat angles C4'-P-C4' energy: -111.898 flat angles P-C4'-P energy: -84.619 tors. eta vs tors. theta energy: -156.117 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1833.960938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.960938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.064013 (E_RNA) where: Base-Base interactions energy: -1275.484 where: short stacking energy: -542.914 Base-Backbone interact. energy: -2.798 local terms energy: -556.782658 where: bonds (distance) C4'-P energy: -95.261 bonds (distance) P-C4' energy: -106.267 flat angles C4'-P-C4' energy: -125.623 flat angles P-C4'-P energy: -76.192 tors. eta vs tors. theta energy: -153.440 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1750.100498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.100498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.529716 (E_RNA) where: Base-Base interactions energy: -1227.941 where: short stacking energy: -506.912 Base-Backbone interact. energy: -2.296 local terms energy: -523.293595 where: bonds (distance) C4'-P energy: -90.328 bonds (distance) P-C4' energy: -95.756 flat angles C4'-P-C4' energy: -119.990 flat angles P-C4'-P energy: -77.572 tors. eta vs tors. theta energy: -139.646 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1660.919808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.919808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.173230 (E_RNA) where: Base-Base interactions energy: -1169.345 where: short stacking energy: -471.383 Base-Backbone interact. energy: 5.363 local terms energy: -498.191300 where: bonds (distance) C4'-P energy: -90.793 bonds (distance) P-C4' energy: -98.706 flat angles C4'-P-C4' energy: -112.363 flat angles P-C4'-P energy: -79.038 tors. eta vs tors. theta energy: -117.292 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1601.206385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.206385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.024311 (E_RNA) where: Base-Base interactions energy: -1094.061 where: short stacking energy: -458.762 Base-Backbone interact. energy: -0.708 local terms energy: -514.255133 where: bonds (distance) C4'-P energy: -103.218 bonds (distance) P-C4' energy: -102.504 flat angles C4'-P-C4' energy: -110.542 flat angles P-C4'-P energy: -72.129 tors. eta vs tors. theta energy: -125.862 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1502.593554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.593554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.559702 (E_RNA) where: Base-Base interactions energy: -1056.253 where: short stacking energy: -410.522 Base-Backbone interact. energy: -3.969 local terms energy: -445.338298 where: bonds (distance) C4'-P energy: -80.511 bonds (distance) P-C4' energy: -92.698 flat angles C4'-P-C4' energy: -109.803 flat angles P-C4'-P energy: -61.190 tors. eta vs tors. theta energy: -101.136 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1438.628092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.628092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.200320 (E_RNA) where: Base-Base interactions energy: -993.053 where: short stacking energy: -397.467 Base-Backbone interact. energy: -1.732 local terms energy: -446.415660 where: bonds (distance) C4'-P energy: -74.151 bonds (distance) P-C4' energy: -89.885 flat angles C4'-P-C4' energy: -99.530 flat angles P-C4'-P energy: -68.273 tors. eta vs tors. theta energy: -114.577 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1366.980815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.980815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.091082 (E_RNA) where: Base-Base interactions energy: -943.085 where: short stacking energy: -356.758 Base-Backbone interact. energy: -0.063 local terms energy: -425.943696 where: bonds (distance) C4'-P energy: -79.822 bonds (distance) P-C4' energy: -85.967 flat angles C4'-P-C4' energy: -103.944 flat angles P-C4'-P energy: -60.219 tors. eta vs tors. theta energy: -95.992 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1211.310747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.310747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.042128 (E_RNA) where: Base-Base interactions energy: -839.144 where: short stacking energy: -335.866 Base-Backbone interact. energy: -0.185 local terms energy: -381.712546 where: bonds (distance) C4'-P energy: -97.294 bonds (distance) P-C4' energy: -73.820 flat angles C4'-P-C4' energy: -78.321 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -88.179 Dist. restrs. and SS energy: 9.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1178.817816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.817816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.654448 (E_RNA) where: Base-Base interactions energy: -837.921 where: short stacking energy: -312.159 Base-Backbone interact. energy: 0.635 local terms energy: -346.368257 where: bonds (distance) C4'-P energy: -66.383 bonds (distance) P-C4' energy: -76.102 flat angles C4'-P-C4' energy: -73.354 flat angles P-C4'-P energy: -50.440 tors. eta vs tors. theta energy: -80.090 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1851.905187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.905187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.321108 (E_RNA) where: Base-Base interactions energy: -1293.384 where: short stacking energy: -546.851 Base-Backbone interact. energy: -0.466 local terms energy: -559.471291 where: bonds (distance) C4'-P energy: -107.426 bonds (distance) P-C4' energy: -99.557 flat angles C4'-P-C4' energy: -120.115 flat angles P-C4'-P energy: -71.331 tors. eta vs tors. theta energy: -161.043 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1832.685093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.685093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.339657 (E_RNA) where: Base-Base interactions energy: -1297.580 where: short stacking energy: -548.409 Base-Backbone interact. energy: -2.281 local terms energy: -539.479067 where: bonds (distance) C4'-P energy: -96.996 bonds (distance) P-C4' energy: -90.161 flat angles C4'-P-C4' energy: -126.096 flat angles P-C4'-P energy: -73.023 tors. eta vs tors. theta energy: -153.203 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1726.419640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.419640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.468347 (E_RNA) where: Base-Base interactions energy: -1193.460 where: short stacking energy: -497.553 Base-Backbone interact. energy: -2.398 local terms energy: -533.610027 where: bonds (distance) C4'-P energy: -94.307 bonds (distance) P-C4' energy: -103.775 flat angles C4'-P-C4' energy: -120.492 flat angles P-C4'-P energy: -74.173 tors. eta vs tors. theta energy: -140.863 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1634.021015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.021015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.535558 (E_RNA) where: Base-Base interactions energy: -1133.615 where: short stacking energy: -460.957 Base-Backbone interact. energy: -2.820 local terms energy: -500.100763 where: bonds (distance) C4'-P energy: -83.705 bonds (distance) P-C4' energy: -98.887 flat angles C4'-P-C4' energy: -110.673 flat angles P-C4'-P energy: -79.008 tors. eta vs tors. theta energy: -127.827 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1638.325832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.325832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.409379 (E_RNA) where: Base-Base interactions energy: -1155.645 where: short stacking energy: -491.264 Base-Backbone interact. energy: -0.343 local terms energy: -489.420691 where: bonds (distance) C4'-P energy: -79.276 bonds (distance) P-C4' energy: -86.111 flat angles C4'-P-C4' energy: -107.347 flat angles P-C4'-P energy: -78.582 tors. eta vs tors. theta energy: -138.105 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1540.009405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.009405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.211227 (E_RNA) where: Base-Base interactions energy: -1078.702 where: short stacking energy: -431.836 Base-Backbone interact. energy: 2.031 local terms energy: -465.540237 where: bonds (distance) C4'-P energy: -89.803 bonds (distance) P-C4' energy: -94.320 flat angles C4'-P-C4' energy: -108.011 flat angles P-C4'-P energy: -61.655 tors. eta vs tors. theta energy: -111.751 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1445.918935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.918935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.704433 (E_RNA) where: Base-Base interactions energy: -1003.883 where: short stacking energy: -405.192 Base-Backbone interact. energy: -3.554 local terms energy: -441.268122 where: bonds (distance) C4'-P energy: -83.797 bonds (distance) P-C4' energy: -95.827 flat angles C4'-P-C4' energy: -94.507 flat angles P-C4'-P energy: -62.992 tors. eta vs tors. theta energy: -104.145 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1374.588338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.588338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.527873 (E_RNA) where: Base-Base interactions energy: -960.836 where: short stacking energy: -377.585 Base-Backbone interact. energy: -2.280 local terms energy: -414.411934 where: bonds (distance) C4'-P energy: -70.204 bonds (distance) P-C4' energy: -91.530 flat angles C4'-P-C4' energy: -90.169 flat angles P-C4'-P energy: -50.081 tors. eta vs tors. theta energy: -112.428 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1236.898117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.898117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.263776 (E_RNA) where: Base-Base interactions energy: -865.522 where: short stacking energy: -328.369 Base-Backbone interact. energy: -1.088 local terms energy: -377.653731 where: bonds (distance) C4'-P energy: -73.298 bonds (distance) P-C4' energy: -76.830 flat angles C4'-P-C4' energy: -82.940 flat angles P-C4'-P energy: -65.985 tors. eta vs tors. theta energy: -78.601 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1195.662181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.662181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.128308 (E_RNA) where: Base-Base interactions energy: -815.447 where: short stacking energy: -312.639 Base-Backbone interact. energy: -1.824 local terms energy: -383.856902 where: bonds (distance) C4'-P energy: -81.103 bonds (distance) P-C4' energy: -77.601 flat angles C4'-P-C4' energy: -95.776 flat angles P-C4'-P energy: -60.842 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1880.325982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.325982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.696563 (E_RNA) where: Base-Base interactions energy: -1306.030 where: short stacking energy: -547.793 Base-Backbone interact. energy: -1.144 local terms energy: -574.522809 where: bonds (distance) C4'-P energy: -107.932 bonds (distance) P-C4' energy: -106.768 flat angles C4'-P-C4' energy: -120.367 flat angles P-C4'-P energy: -78.605 tors. eta vs tors. theta energy: -160.850 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1832.559413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.559413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.298601 (E_RNA) where: Base-Base interactions energy: -1278.385 where: short stacking energy: -535.076 Base-Backbone interact. energy: 1.936 local terms energy: -562.849557 where: bonds (distance) C4'-P energy: -109.496 bonds (distance) P-C4' energy: -88.035 flat angles C4'-P-C4' energy: -121.332 flat angles P-C4'-P energy: -82.150 tors. eta vs tors. theta energy: -161.836 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1691.879272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.879272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.750758 (E_RNA) where: Base-Base interactions energy: -1172.668 where: short stacking energy: -460.108 Base-Backbone interact. energy: -3.370 local terms energy: -518.712497 where: bonds (distance) C4'-P energy: -80.491 bonds (distance) P-C4' energy: -114.659 flat angles C4'-P-C4' energy: -112.967 flat angles P-C4'-P energy: -77.377 tors. eta vs tors. theta energy: -133.219 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1657.410282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.410282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.411501 (E_RNA) where: Base-Base interactions energy: -1127.870 where: short stacking energy: -481.501 Base-Backbone interact. energy: -1.826 local terms energy: -531.715757 where: bonds (distance) C4'-P energy: -101.453 bonds (distance) P-C4' energy: -95.576 flat angles C4'-P-C4' energy: -113.318 flat angles P-C4'-P energy: -82.710 tors. eta vs tors. theta energy: -138.659 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1619.453148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.453148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.837129 (E_RNA) where: Base-Base interactions energy: -1151.658 where: short stacking energy: -451.313 Base-Backbone interact. energy: -2.522 local terms energy: -466.656485 where: bonds (distance) C4'-P energy: -86.490 bonds (distance) P-C4' energy: -88.626 flat angles C4'-P-C4' energy: -101.644 flat angles P-C4'-P energy: -77.487 tors. eta vs tors. theta energy: -112.410 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1519.766928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.766928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.210822 (E_RNA) where: Base-Base interactions energy: -1031.939 where: short stacking energy: -435.821 Base-Backbone interact. energy: -6.592 local terms energy: -483.680566 where: bonds (distance) C4'-P energy: -87.404 bonds (distance) P-C4' energy: -105.807 flat angles C4'-P-C4' energy: -107.278 flat angles P-C4'-P energy: -56.385 tors. eta vs tors. theta energy: -126.806 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1453.940402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.940402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.970691 (E_RNA) where: Base-Base interactions energy: -1034.671 where: short stacking energy: -416.716 Base-Backbone interact. energy: -0.358 local terms energy: -422.941448 where: bonds (distance) C4'-P energy: -81.423 bonds (distance) P-C4' energy: -86.878 flat angles C4'-P-C4' energy: -95.294 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -116.092 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1402.437585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.437585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.965762 (E_RNA) where: Base-Base interactions energy: -962.538 where: short stacking energy: -393.704 Base-Backbone interact. energy: 1.025 local terms energy: -444.452473 where: bonds (distance) C4'-P energy: -78.082 bonds (distance) P-C4' energy: -85.681 flat angles C4'-P-C4' energy: -103.049 flat angles P-C4'-P energy: -63.318 tors. eta vs tors. theta energy: -114.323 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1198.786307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.786307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.271549 (E_RNA) where: Base-Base interactions energy: -802.074 where: short stacking energy: -321.869 Base-Backbone interact. energy: 1.513 local terms energy: -407.710644 where: bonds (distance) C4'-P energy: -83.412 bonds (distance) P-C4' energy: -88.472 flat angles C4'-P-C4' energy: -96.178 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -82.297 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1170.404540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.404540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.692735 (E_RNA) where: Base-Base interactions energy: -824.960 where: short stacking energy: -328.522 Base-Backbone interact. energy: 5.351 local terms energy: -363.083485 where: bonds (distance) C4'-P energy: -80.405 bonds (distance) P-C4' energy: -94.405 flat angles C4'-P-C4' energy: -73.170 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -72.296 Dist. restrs. and SS energy: 12.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1848.657982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.657982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.375430 (E_RNA) where: Base-Base interactions energy: -1282.820 where: short stacking energy: -532.615 Base-Backbone interact. energy: -3.048 local terms energy: -564.507649 where: bonds (distance) C4'-P energy: -101.431 bonds (distance) P-C4' energy: -107.019 flat angles C4'-P-C4' energy: -118.822 flat angles P-C4'-P energy: -73.892 tors. eta vs tors. theta energy: -163.343 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1803.013285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.013285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.104488 (E_RNA) where: Base-Base interactions energy: -1244.189 where: short stacking energy: -519.461 Base-Backbone interact. energy: -1.550 local terms energy: -564.364751 where: bonds (distance) C4'-P energy: -108.208 bonds (distance) P-C4' energy: -100.199 flat angles C4'-P-C4' energy: -123.523 flat angles P-C4'-P energy: -81.689 tors. eta vs tors. theta energy: -150.746 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1685.871797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.871797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.236459 (E_RNA) where: Base-Base interactions energy: -1158.367 where: short stacking energy: -476.454 Base-Backbone interact. energy: 0.213 local terms energy: -529.083183 where: bonds (distance) C4'-P energy: -101.035 bonds (distance) P-C4' energy: -108.065 flat angles C4'-P-C4' energy: -114.596 flat angles P-C4'-P energy: -75.221 tors. eta vs tors. theta energy: -130.165 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1651.029912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.029912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.339619 (E_RNA) where: Base-Base interactions energy: -1169.617 where: short stacking energy: -478.040 Base-Backbone interact. energy: 0.586 local terms energy: -489.309484 where: bonds (distance) C4'-P energy: -91.160 bonds (distance) P-C4' energy: -90.563 flat angles C4'-P-C4' energy: -106.514 flat angles P-C4'-P energy: -57.172 tors. eta vs tors. theta energy: -143.900 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1557.556879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.556879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.886166 (E_RNA) where: Base-Base interactions energy: -1073.746 where: short stacking energy: -434.283 Base-Backbone interact. energy: 2.176 local terms energy: -488.316115 where: bonds (distance) C4'-P energy: -92.442 bonds (distance) P-C4' energy: -90.944 flat angles C4'-P-C4' energy: -114.903 flat angles P-C4'-P energy: -78.455 tors. eta vs tors. theta energy: -111.572 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1486.828059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.828059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.633755 (E_RNA) where: Base-Base interactions energy: -1025.745 where: short stacking energy: -412.603 Base-Backbone interact. energy: 1.203 local terms energy: -464.092000 where: bonds (distance) C4'-P energy: -77.785 bonds (distance) P-C4' energy: -103.183 flat angles C4'-P-C4' energy: -104.007 flat angles P-C4'-P energy: -77.100 tors. eta vs tors. theta energy: -102.017 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1494.654189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.654189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.499488 (E_RNA) where: Base-Base interactions energy: -1071.495 where: short stacking energy: -435.005 Base-Backbone interact. energy: 3.770 local terms energy: -430.774335 where: bonds (distance) C4'-P energy: -96.219 bonds (distance) P-C4' energy: -74.841 flat angles C4'-P-C4' energy: -99.047 flat angles P-C4'-P energy: -61.648 tors. eta vs tors. theta energy: -99.020 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1402.988295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.988295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.854171 (E_RNA) where: Base-Base interactions energy: -1002.130 where: short stacking energy: -407.621 Base-Backbone interact. energy: 2.001 local terms energy: -407.725736 where: bonds (distance) C4'-P energy: -64.037 bonds (distance) P-C4' energy: -93.844 flat angles C4'-P-C4' energy: -89.091 flat angles P-C4'-P energy: -52.014 tors. eta vs tors. theta energy: -108.740 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1221.125834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.125834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.688867 (E_RNA) where: Base-Base interactions energy: -850.421 where: short stacking energy: -329.179 Base-Backbone interact. energy: -2.108 local terms energy: -372.159735 where: bonds (distance) C4'-P energy: -85.820 bonds (distance) P-C4' energy: -83.968 flat angles C4'-P-C4' energy: -69.211 flat angles P-C4'-P energy: -62.476 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1179.687328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.687328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.604973 (E_RNA) where: Base-Base interactions energy: -846.345 where: short stacking energy: -322.592 Base-Backbone interact. energy: -3.862 local terms energy: -342.398232 where: bonds (distance) C4'-P energy: -59.437 bonds (distance) P-C4' energy: -86.142 flat angles C4'-P-C4' energy: -82.894 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -73.630 Dist. restrs. and SS energy: 12.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1854.084405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.084405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.081265 (E_RNA) where: Base-Base interactions energy: -1287.222 where: short stacking energy: -541.380 Base-Backbone interact. energy: -4.212 local terms energy: -564.647749 where: bonds (distance) C4'-P energy: -103.276 bonds (distance) P-C4' energy: -111.543 flat angles C4'-P-C4' energy: -118.701 flat angles P-C4'-P energy: -69.005 tors. eta vs tors. theta energy: -162.123 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1803.776122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.776122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.288196 (E_RNA) where: Base-Base interactions energy: -1268.985 where: short stacking energy: -520.560 Base-Backbone interact. energy: -2.080 local terms energy: -539.223505 where: bonds (distance) C4'-P energy: -81.521 bonds (distance) P-C4' energy: -96.794 flat angles C4'-P-C4' energy: -119.578 flat angles P-C4'-P energy: -83.609 tors. eta vs tors. theta energy: -157.722 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1709.891852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.891852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.580330 (E_RNA) where: Base-Base interactions energy: -1177.639 where: short stacking energy: -488.676 Base-Backbone interact. energy: 2.294 local terms energy: -535.236010 where: bonds (distance) C4'-P energy: -100.275 bonds (distance) P-C4' energy: -104.158 flat angles C4'-P-C4' energy: -111.610 flat angles P-C4'-P energy: -79.464 tors. eta vs tors. theta energy: -139.729 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1674.564039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.564039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.738007 (E_RNA) where: Base-Base interactions energy: -1160.533 where: short stacking energy: -491.042 Base-Backbone interact. energy: -3.371 local terms energy: -519.834141 where: bonds (distance) C4'-P energy: -93.140 bonds (distance) P-C4' energy: -104.883 flat angles C4'-P-C4' energy: -121.695 flat angles P-C4'-P energy: -62.011 tors. eta vs tors. theta energy: -138.104 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1583.688178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.688178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.917576 (E_RNA) where: Base-Base interactions energy: -1084.400 where: short stacking energy: -435.671 Base-Backbone interact. energy: 0.926 local terms energy: -501.443868 where: bonds (distance) C4'-P energy: -88.713 bonds (distance) P-C4' energy: -102.626 flat angles C4'-P-C4' energy: -113.098 flat angles P-C4'-P energy: -74.381 tors. eta vs tors. theta energy: -122.625 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1509.923552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.923552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.106208 (E_RNA) where: Base-Base interactions energy: -1070.016 where: short stacking energy: -402.709 Base-Backbone interact. energy: -1.269 local terms energy: -440.820808 where: bonds (distance) C4'-P energy: -75.957 bonds (distance) P-C4' energy: -94.160 flat angles C4'-P-C4' energy: -101.654 flat angles P-C4'-P energy: -60.443 tors. eta vs tors. theta energy: -108.607 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1452.863782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.863782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.377523 (E_RNA) where: Base-Base interactions energy: -999.783 where: short stacking energy: -382.235 Base-Backbone interact. energy: -2.895 local terms energy: -452.698926 where: bonds (distance) C4'-P energy: -82.556 bonds (distance) P-C4' energy: -99.250 flat angles C4'-P-C4' energy: -89.741 flat angles P-C4'-P energy: -67.347 tors. eta vs tors. theta energy: -113.805 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1363.924421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.924421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.433735 (E_RNA) where: Base-Base interactions energy: -950.234 where: short stacking energy: -384.570 Base-Backbone interact. energy: -3.381 local terms energy: -412.818571 where: bonds (distance) C4'-P energy: -75.515 bonds (distance) P-C4' energy: -89.687 flat angles C4'-P-C4' energy: -94.221 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -106.690 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1280.012925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.012925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.873182 (E_RNA) where: Base-Base interactions energy: -854.550 where: short stacking energy: -343.578 Base-Backbone interact. energy: -0.481 local terms energy: -428.841367 where: bonds (distance) C4'-P energy: -90.643 bonds (distance) P-C4' energy: -94.410 flat angles C4'-P-C4' energy: -94.319 flat angles P-C4'-P energy: -62.397 tors. eta vs tors. theta energy: -87.072 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1202.941005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.941005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.364962 (E_RNA) where: Base-Base interactions energy: -831.389 where: short stacking energy: -310.089 Base-Backbone interact. energy: -4.278 local terms energy: -373.697584 where: bonds (distance) C4'-P energy: -71.525 bonds (distance) P-C4' energy: -75.080 flat angles C4'-P-C4' energy: -98.617 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -82.009 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1859.449930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.449930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.248816 (E_RNA) where: Base-Base interactions energy: -1291.825 where: short stacking energy: -563.216 Base-Backbone interact. energy: -1.081 local terms energy: -573.342553 where: bonds (distance) C4'-P energy: -97.765 bonds (distance) P-C4' energy: -110.591 flat angles C4'-P-C4' energy: -121.635 flat angles P-C4'-P energy: -86.152 tors. eta vs tors. theta energy: -157.201 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1849.361050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.361050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.097849 (E_RNA) where: Base-Base interactions energy: -1286.487 where: short stacking energy: -545.710 Base-Backbone interact. energy: -1.686 local terms energy: -562.924125 where: bonds (distance) C4'-P energy: -101.040 bonds (distance) P-C4' energy: -102.471 flat angles C4'-P-C4' energy: -121.726 flat angles P-C4'-P energy: -77.556 tors. eta vs tors. theta energy: -160.131 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1675.072830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.072830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.594201 (E_RNA) where: Base-Base interactions energy: -1145.439 where: short stacking energy: -489.975 Base-Backbone interact. energy: -1.739 local terms energy: -530.415526 where: bonds (distance) C4'-P energy: -99.911 bonds (distance) P-C4' energy: -98.458 flat angles C4'-P-C4' energy: -106.161 flat angles P-C4'-P energy: -88.024 tors. eta vs tors. theta energy: -137.861 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1699.091279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.091279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.118730 (E_RNA) where: Base-Base interactions energy: -1142.248 where: short stacking energy: -470.808 Base-Backbone interact. energy: -2.677 local terms energy: -561.193965 where: bonds (distance) C4'-P energy: -107.472 bonds (distance) P-C4' energy: -106.145 flat angles C4'-P-C4' energy: -116.056 flat angles P-C4'-P energy: -77.906 tors. eta vs tors. theta energy: -153.615 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1572.092179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.092179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.551866 (E_RNA) where: Base-Base interactions energy: -1112.822 where: short stacking energy: -428.886 Base-Backbone interact. energy: -2.270 local terms energy: -458.459913 where: bonds (distance) C4'-P energy: -99.026 bonds (distance) P-C4' energy: -87.642 flat angles C4'-P-C4' energy: -89.168 flat angles P-C4'-P energy: -68.972 tors. eta vs tors. theta energy: -113.651 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1513.302295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.302295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.921849 (E_RNA) where: Base-Base interactions energy: -1054.868 where: short stacking energy: -399.066 Base-Backbone interact. energy: 0.933 local terms energy: -461.986822 where: bonds (distance) C4'-P energy: -84.421 bonds (distance) P-C4' energy: -99.340 flat angles C4'-P-C4' energy: -99.796 flat angles P-C4'-P energy: -67.913 tors. eta vs tors. theta energy: -110.517 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1447.450377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.450377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.124071 (E_RNA) where: Base-Base interactions energy: -993.341 where: short stacking energy: -400.893 Base-Backbone interact. energy: -0.115 local terms energy: -455.668127 where: bonds (distance) C4'-P energy: -72.542 bonds (distance) P-C4' energy: -101.982 flat angles C4'-P-C4' energy: -105.718 flat angles P-C4'-P energy: -62.953 tors. eta vs tors. theta energy: -112.474 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1341.051338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.051338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.765104 (E_RNA) where: Base-Base interactions energy: -934.302 where: short stacking energy: -385.129 Base-Backbone interact. energy: -2.595 local terms energy: -409.867986 where: bonds (distance) C4'-P energy: -66.718 bonds (distance) P-C4' energy: -94.472 flat angles C4'-P-C4' energy: -88.939 flat angles P-C4'-P energy: -55.515 tors. eta vs tors. theta energy: -104.224 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1252.930159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.930159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.965230 (E_RNA) where: Base-Base interactions energy: -877.468 where: short stacking energy: -350.761 Base-Backbone interact. energy: -2.346 local terms energy: -381.150481 where: bonds (distance) C4'-P energy: -78.715 bonds (distance) P-C4' energy: -81.014 flat angles C4'-P-C4' energy: -94.197 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -80.806 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1228.549980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.549980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.729423 (E_RNA) where: Base-Base interactions energy: -866.023 where: short stacking energy: -355.375 Base-Backbone interact. energy: -2.014 local terms energy: -364.692451 where: bonds (distance) C4'-P energy: -67.857 bonds (distance) P-C4' energy: -67.560 flat angles C4'-P-C4' energy: -95.500 flat angles P-C4'-P energy: -53.800 tors. eta vs tors. theta energy: -79.976 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1885.995539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.995539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.866347 (E_RNA) where: Base-Base interactions energy: -1307.804 where: short stacking energy: -562.320 Base-Backbone interact. energy: 0.610 local terms energy: -585.672394 where: bonds (distance) C4'-P energy: -112.258 bonds (distance) P-C4' energy: -102.131 flat angles C4'-P-C4' energy: -118.744 flat angles P-C4'-P energy: -84.937 tors. eta vs tors. theta energy: -167.603 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1813.896292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.896292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.374666 (E_RNA) where: Base-Base interactions energy: -1254.660 where: short stacking energy: -540.006 Base-Backbone interact. energy: -0.451 local terms energy: -560.263895 where: bonds (distance) C4'-P energy: -101.928 bonds (distance) P-C4' energy: -105.871 flat angles C4'-P-C4' energy: -117.372 flat angles P-C4'-P energy: -83.447 tors. eta vs tors. theta energy: -151.645 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1738.226328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.226328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.552527 (E_RNA) where: Base-Base interactions energy: -1214.794 where: short stacking energy: -494.866 Base-Backbone interact. energy: -2.745 local terms energy: -522.014003 where: bonds (distance) C4'-P energy: -99.402 bonds (distance) P-C4' energy: -87.318 flat angles C4'-P-C4' energy: -110.101 flat angles P-C4'-P energy: -75.672 tors. eta vs tors. theta energy: -149.521 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1666.921571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.921571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.911451 (E_RNA) where: Base-Base interactions energy: -1169.025 where: short stacking energy: -483.807 Base-Backbone interact. energy: -1.265 local terms energy: -505.621694 where: bonds (distance) C4'-P energy: -100.896 bonds (distance) P-C4' energy: -102.405 flat angles C4'-P-C4' energy: -100.270 flat angles P-C4'-P energy: -63.872 tors. eta vs tors. theta energy: -138.179 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1624.044345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.044345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.537470 (E_RNA) where: Base-Base interactions energy: -1135.605 where: short stacking energy: -440.952 Base-Backbone interact. energy: -3.349 local terms energy: -485.583525 where: bonds (distance) C4'-P energy: -86.273 bonds (distance) P-C4' energy: -92.072 flat angles C4'-P-C4' energy: -108.009 flat angles P-C4'-P energy: -71.431 tors. eta vs tors. theta energy: -127.799 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1476.982031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.982031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.946210 (E_RNA) where: Base-Base interactions energy: -1038.568 where: short stacking energy: -406.730 Base-Backbone interact. energy: -0.025 local terms energy: -440.353183 where: bonds (distance) C4'-P energy: -92.357 bonds (distance) P-C4' energy: -88.728 flat angles C4'-P-C4' energy: -91.854 flat angles P-C4'-P energy: -72.101 tors. eta vs tors. theta energy: -95.313 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1458.133920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.133920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.963811 (E_RNA) where: Base-Base interactions energy: -1008.657 where: short stacking energy: -391.131 Base-Backbone interact. energy: 0.301 local terms energy: -456.608247 where: bonds (distance) C4'-P energy: -97.864 bonds (distance) P-C4' energy: -86.585 flat angles C4'-P-C4' energy: -95.867 flat angles P-C4'-P energy: -63.924 tors. eta vs tors. theta energy: -112.368 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1324.735419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.735419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.560592 (E_RNA) where: Base-Base interactions energy: -905.445 where: short stacking energy: -391.383 Base-Backbone interact. energy: 3.340 local terms energy: -436.455542 where: bonds (distance) C4'-P energy: -75.991 bonds (distance) P-C4' energy: -82.529 flat angles C4'-P-C4' energy: -104.679 flat angles P-C4'-P energy: -60.516 tors. eta vs tors. theta energy: -112.740 Dist. restrs. and SS energy: 13.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1286.887792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.887792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.454249 (E_RNA) where: Base-Base interactions energy: -914.432 where: short stacking energy: -365.710 Base-Backbone interact. energy: -1.162 local terms energy: -375.860290 where: bonds (distance) C4'-P energy: -74.565 bonds (distance) P-C4' energy: -83.201 flat angles C4'-P-C4' energy: -85.494 flat angles P-C4'-P energy: -53.615 tors. eta vs tors. theta energy: -78.986 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1196.676932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.676932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.738476 (E_RNA) where: Base-Base interactions energy: -824.209 where: short stacking energy: -324.892 Base-Backbone interact. energy: 4.462 local terms energy: -382.991702 where: bonds (distance) C4'-P energy: -77.989 bonds (distance) P-C4' energy: -86.651 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -68.522 tors. eta vs tors. theta energy: -69.304 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1848.561570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.561570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.483602 (E_RNA) where: Base-Base interactions energy: -1283.537 where: short stacking energy: -552.525 Base-Backbone interact. energy: -0.462 local terms energy: -571.485143 where: bonds (distance) C4'-P energy: -100.556 bonds (distance) P-C4' energy: -112.424 flat angles C4'-P-C4' energy: -117.589 flat angles P-C4'-P energy: -83.226 tors. eta vs tors. theta energy: -157.690 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1825.991422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.991422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.354993 (E_RNA) where: Base-Base interactions energy: -1257.610 where: short stacking energy: -539.694 Base-Backbone interact. energy: -2.846 local terms energy: -566.899346 where: bonds (distance) C4'-P energy: -101.691 bonds (distance) P-C4' energy: -103.450 flat angles C4'-P-C4' energy: -123.913 flat angles P-C4'-P energy: -73.728 tors. eta vs tors. theta energy: -164.118 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1703.049112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.049112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.164794 (E_RNA) where: Base-Base interactions energy: -1184.510 where: short stacking energy: -508.873 Base-Backbone interact. energy: -2.077 local terms energy: -517.578428 where: bonds (distance) C4'-P energy: -103.551 bonds (distance) P-C4' energy: -86.132 flat angles C4'-P-C4' energy: -113.519 flat angles P-C4'-P energy: -66.624 tors. eta vs tors. theta energy: -147.752 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1662.878926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.878926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.121635 (E_RNA) where: Base-Base interactions energy: -1154.831 where: short stacking energy: -513.068 Base-Backbone interact. energy: -0.341 local terms energy: -515.949409 where: bonds (distance) C4'-P energy: -88.100 bonds (distance) P-C4' energy: -101.134 flat angles C4'-P-C4' energy: -103.928 flat angles P-C4'-P energy: -68.753 tors. eta vs tors. theta energy: -154.034 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1608.060501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.060501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.623224 (E_RNA) where: Base-Base interactions energy: -1114.650 where: short stacking energy: -471.170 Base-Backbone interact. energy: -3.270 local terms energy: -493.702821 where: bonds (distance) C4'-P energy: -85.674 bonds (distance) P-C4' energy: -106.794 flat angles C4'-P-C4' energy: -103.088 flat angles P-C4'-P energy: -68.565 tors. eta vs tors. theta energy: -129.581 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1521.458330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.458330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.837087 (E_RNA) where: Base-Base interactions energy: -1049.685 where: short stacking energy: -447.463 Base-Backbone interact. energy: -4.387 local terms energy: -468.764876 where: bonds (distance) C4'-P energy: -92.539 bonds (distance) P-C4' energy: -89.186 flat angles C4'-P-C4' energy: -103.331 flat angles P-C4'-P energy: -65.922 tors. eta vs tors. theta energy: -117.786 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1473.556700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.556700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.500176 (E_RNA) where: Base-Base interactions energy: -1048.099 where: short stacking energy: -416.509 Base-Backbone interact. energy: 0.902 local terms energy: -430.303045 where: bonds (distance) C4'-P energy: -91.598 bonds (distance) P-C4' energy: -92.540 flat angles C4'-P-C4' energy: -80.303 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -109.550 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1319.724444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.724444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.879922 (E_RNA) where: Base-Base interactions energy: -908.550 where: short stacking energy: -363.683 Base-Backbone interact. energy: 5.131 local terms energy: -422.461212 where: bonds (distance) C4'-P energy: -89.720 bonds (distance) P-C4' energy: -95.102 flat angles C4'-P-C4' energy: -81.241 flat angles P-C4'-P energy: -58.486 tors. eta vs tors. theta energy: -97.912 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1256.478809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.478809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.475766 (E_RNA) where: Base-Base interactions energy: -849.246 where: short stacking energy: -333.661 Base-Backbone interact. energy: 0.058 local terms energy: -414.287471 where: bonds (distance) C4'-P energy: -89.846 bonds (distance) P-C4' energy: -95.028 flat angles C4'-P-C4' energy: -95.946 flat angles P-C4'-P energy: -52.196 tors. eta vs tors. theta energy: -81.272 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1201.975355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.975355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.275368 (E_RNA) where: Base-Base interactions energy: -832.280 where: short stacking energy: -329.801 Base-Backbone interact. energy: -2.293 local terms energy: -372.702109 where: bonds (distance) C4'-P energy: -83.889 bonds (distance) P-C4' energy: -82.760 flat angles C4'-P-C4' energy: -73.827 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -80.984 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1861.372155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.372155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.594701 (E_RNA) where: Base-Base interactions energy: -1313.142 where: short stacking energy: -562.797 Base-Backbone interact. energy: 0.867 local terms energy: -557.319559 where: bonds (distance) C4'-P energy: -102.293 bonds (distance) P-C4' energy: -102.113 flat angles C4'-P-C4' energy: -120.829 flat angles P-C4'-P energy: -76.251 tors. eta vs tors. theta energy: -155.834 Dist. restrs. and SS energy: 8.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1794.595496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.595496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.156990 (E_RNA) where: Base-Base interactions energy: -1246.871 where: short stacking energy: -537.690 Base-Backbone interact. energy: 0.510 local terms energy: -549.795586 where: bonds (distance) C4'-P energy: -99.684 bonds (distance) P-C4' energy: -97.724 flat angles C4'-P-C4' energy: -116.387 flat angles P-C4'-P energy: -74.625 tors. eta vs tors. theta energy: -161.376 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1719.810549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.810549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.320488 (E_RNA) where: Base-Base interactions energy: -1186.643 where: short stacking energy: -516.100 Base-Backbone interact. energy: -3.219 local terms energy: -531.457973 where: bonds (distance) C4'-P energy: -94.417 bonds (distance) P-C4' energy: -91.318 flat angles C4'-P-C4' energy: -119.723 flat angles P-C4'-P energy: -70.137 tors. eta vs tors. theta energy: -155.862 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1666.639647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.639647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.073569 (E_RNA) where: Base-Base interactions energy: -1148.720 where: short stacking energy: -509.781 Base-Backbone interact. energy: -4.349 local terms energy: -520.004437 where: bonds (distance) C4'-P energy: -97.785 bonds (distance) P-C4' energy: -98.007 flat angles C4'-P-C4' energy: -111.938 flat angles P-C4'-P energy: -72.789 tors. eta vs tors. theta energy: -139.485 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1620.984059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.984059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.512989 (E_RNA) where: Base-Base interactions energy: -1140.190 where: short stacking energy: -447.648 Base-Backbone interact. energy: -2.394 local terms energy: -479.929097 where: bonds (distance) C4'-P energy: -91.661 bonds (distance) P-C4' energy: -85.199 flat angles C4'-P-C4' energy: -100.009 flat angles P-C4'-P energy: -72.460 tors. eta vs tors. theta energy: -130.601 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1518.766544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.766544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.419820 (E_RNA) where: Base-Base interactions energy: -1034.408 where: short stacking energy: -431.938 Base-Backbone interact. energy: -4.044 local terms energy: -483.968205 where: bonds (distance) C4'-P energy: -96.312 bonds (distance) P-C4' energy: -94.527 flat angles C4'-P-C4' energy: -105.298 flat angles P-C4'-P energy: -61.737 tors. eta vs tors. theta energy: -126.094 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1452.164307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.164307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.905540 (E_RNA) where: Base-Base interactions energy: -992.385 where: short stacking energy: -403.978 Base-Backbone interact. energy: -1.634 local terms energy: -459.886862 where: bonds (distance) C4'-P energy: -93.029 bonds (distance) P-C4' energy: -90.938 flat angles C4'-P-C4' energy: -86.776 flat angles P-C4'-P energy: -79.234 tors. eta vs tors. theta energy: -109.910 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1358.662741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.662741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.679923 (E_RNA) where: Base-Base interactions energy: -956.822 where: short stacking energy: -386.547 Base-Backbone interact. energy: 2.670 local terms energy: -411.528876 where: bonds (distance) C4'-P energy: -83.050 bonds (distance) P-C4' energy: -93.389 flat angles C4'-P-C4' energy: -91.367 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -104.083 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1295.450348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.450348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.897723 (E_RNA) where: Base-Base interactions energy: -882.371 where: short stacking energy: -359.291 Base-Backbone interact. energy: 0.432 local terms energy: -415.957885 where: bonds (distance) C4'-P energy: -75.192 bonds (distance) P-C4' energy: -92.559 flat angles C4'-P-C4' energy: -95.716 flat angles P-C4'-P energy: -65.717 tors. eta vs tors. theta energy: -86.775 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1201.472298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.472298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.240989 (E_RNA) where: Base-Base interactions energy: -839.314 where: short stacking energy: -324.721 Base-Backbone interact. energy: 3.165 local terms energy: -371.091657 where: bonds (distance) C4'-P energy: -64.442 bonds (distance) P-C4' energy: -88.991 flat angles C4'-P-C4' energy: -83.255 flat angles P-C4'-P energy: -54.349 tors. eta vs tors. theta energy: -80.055 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1886.323425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.323425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.071750 (E_RNA) where: Base-Base interactions energy: -1328.651 where: short stacking energy: -556.081 Base-Backbone interact. energy: 2.662 local terms energy: -567.083527 where: bonds (distance) C4'-P energy: -105.716 bonds (distance) P-C4' energy: -103.709 flat angles C4'-P-C4' energy: -116.600 flat angles P-C4'-P energy: -83.203 tors. eta vs tors. theta energy: -157.854 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1778.679468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.679468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.187468 (E_RNA) where: Base-Base interactions energy: -1221.497 where: short stacking energy: -529.304 Base-Backbone interact. energy: -0.859 local terms energy: -558.831808 where: bonds (distance) C4'-P energy: -109.520 bonds (distance) P-C4' energy: -112.712 flat angles C4'-P-C4' energy: -117.439 flat angles P-C4'-P energy: -71.193 tors. eta vs tors. theta energy: -147.967 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1727.943207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.943207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.790338 (E_RNA) where: Base-Base interactions energy: -1184.217 where: short stacking energy: -503.028 Base-Backbone interact. energy: -3.045 local terms energy: -542.528452 where: bonds (distance) C4'-P energy: -92.962 bonds (distance) P-C4' energy: -108.487 flat angles C4'-P-C4' energy: -120.224 flat angles P-C4'-P energy: -73.908 tors. eta vs tors. theta energy: -146.948 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1660.815500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.815500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.998760 (E_RNA) where: Base-Base interactions energy: -1140.788 where: short stacking energy: -492.051 Base-Backbone interact. energy: -3.268 local terms energy: -523.942222 where: bonds (distance) C4'-P energy: -93.544 bonds (distance) P-C4' energy: -95.492 flat angles C4'-P-C4' energy: -107.471 flat angles P-C4'-P energy: -79.545 tors. eta vs tors. theta energy: -147.890 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1633.406736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.406736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.734320 (E_RNA) where: Base-Base interactions energy: -1149.257 where: short stacking energy: -479.473 Base-Backbone interact. energy: 0.216 local terms energy: -485.694214 where: bonds (distance) C4'-P energy: -78.746 bonds (distance) P-C4' energy: -97.245 flat angles C4'-P-C4' energy: -105.608 flat angles P-C4'-P energy: -67.385 tors. eta vs tors. theta energy: -136.710 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1522.737719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.737719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.471832 (E_RNA) where: Base-Base interactions energy: -1030.513 where: short stacking energy: -433.662 Base-Backbone interact. energy: -5.304 local terms energy: -488.655428 where: bonds (distance) C4'-P energy: -87.404 bonds (distance) P-C4' energy: -102.698 flat angles C4'-P-C4' energy: -98.204 flat angles P-C4'-P energy: -72.974 tors. eta vs tors. theta energy: -127.375 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1403.240741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.240741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.408376 (E_RNA) where: Base-Base interactions energy: -963.840 where: short stacking energy: -384.859 Base-Backbone interact. energy: 0.818 local terms energy: -444.386355 where: bonds (distance) C4'-P energy: -90.548 bonds (distance) P-C4' energy: -93.880 flat angles C4'-P-C4' energy: -97.024 flat angles P-C4'-P energy: -59.802 tors. eta vs tors. theta energy: -103.132 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1419.418203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.418203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.948157 (E_RNA) where: Base-Base interactions energy: -969.892 where: short stacking energy: -374.791 Base-Backbone interact. energy: -0.723 local terms energy: -451.332996 where: bonds (distance) C4'-P energy: -84.108 bonds (distance) P-C4' energy: -97.488 flat angles C4'-P-C4' energy: -100.617 flat angles P-C4'-P energy: -66.041 tors. eta vs tors. theta energy: -103.079 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1277.433894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.433894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.048853 (E_RNA) where: Base-Base interactions energy: -886.829 where: short stacking energy: -344.944 Base-Backbone interact. energy: -2.224 local terms energy: -391.996313 where: bonds (distance) C4'-P energy: -93.629 bonds (distance) P-C4' energy: -74.234 flat angles C4'-P-C4' energy: -84.964 flat angles P-C4'-P energy: -52.469 tors. eta vs tors. theta energy: -86.700 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1216.263019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.263019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.500290 (E_RNA) where: Base-Base interactions energy: -861.307 where: short stacking energy: -348.747 Base-Backbone interact. energy: 4.242 local terms energy: -364.435312 where: bonds (distance) C4'-P energy: -71.059 bonds (distance) P-C4' energy: -89.446 flat angles C4'-P-C4' energy: -83.907 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -79.055 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1831.083979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.083979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.747311 (E_RNA) where: Base-Base interactions energy: -1265.552 where: short stacking energy: -522.533 Base-Backbone interact. energy: -2.950 local terms energy: -569.245448 where: bonds (distance) C4'-P energy: -110.570 bonds (distance) P-C4' energy: -104.057 flat angles C4'-P-C4' energy: -114.852 flat angles P-C4'-P energy: -87.127 tors. eta vs tors. theta energy: -152.640 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1789.349654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.349654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.320703 (E_RNA) where: Base-Base interactions energy: -1211.033 where: short stacking energy: -513.907 Base-Backbone interact. energy: 0.460 local terms energy: -579.747325 where: bonds (distance) C4'-P energy: -114.279 bonds (distance) P-C4' energy: -109.537 flat angles C4'-P-C4' energy: -118.889 flat angles P-C4'-P energy: -80.332 tors. eta vs tors. theta energy: -156.709 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1737.459701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.459701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.063167 (E_RNA) where: Base-Base interactions energy: -1217.783 where: short stacking energy: -525.757 Base-Backbone interact. energy: -0.109 local terms energy: -521.170563 where: bonds (distance) C4'-P energy: -80.308 bonds (distance) P-C4' energy: -102.521 flat angles C4'-P-C4' energy: -105.611 flat angles P-C4'-P energy: -76.612 tors. eta vs tors. theta energy: -156.119 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1677.328910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.328910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.389418 (E_RNA) where: Base-Base interactions energy: -1152.883 where: short stacking energy: -476.895 Base-Backbone interact. energy: -5.663 local terms energy: -520.842599 where: bonds (distance) C4'-P energy: -102.169 bonds (distance) P-C4' energy: -96.693 flat angles C4'-P-C4' energy: -110.850 flat angles P-C4'-P energy: -71.769 tors. eta vs tors. theta energy: -139.362 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1581.054652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.054652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.938225 (E_RNA) where: Base-Base interactions energy: -1073.499 where: short stacking energy: -443.765 Base-Backbone interact. energy: 4.312 local terms energy: -520.751516 where: bonds (distance) C4'-P energy: -95.976 bonds (distance) P-C4' energy: -99.072 flat angles C4'-P-C4' energy: -108.656 flat angles P-C4'-P energy: -78.915 tors. eta vs tors. theta energy: -138.133 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1543.759947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.759947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.876768 (E_RNA) where: Base-Base interactions energy: -1067.571 where: short stacking energy: -449.030 Base-Backbone interact. energy: 7.489 local terms energy: -486.794330 where: bonds (distance) C4'-P energy: -93.961 bonds (distance) P-C4' energy: -87.502 flat angles C4'-P-C4' energy: -98.099 flat angles P-C4'-P energy: -72.250 tors. eta vs tors. theta energy: -134.982 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1408.859950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.859950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.066799 (E_RNA) where: Base-Base interactions energy: -965.613 where: short stacking energy: -384.461 Base-Backbone interact. energy: 0.131 local terms energy: -444.584987 where: bonds (distance) C4'-P energy: -81.302 bonds (distance) P-C4' energy: -95.658 flat angles C4'-P-C4' energy: -87.805 flat angles P-C4'-P energy: -67.773 tors. eta vs tors. theta energy: -112.048 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1425.277900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.277900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.722659 (E_RNA) where: Base-Base interactions energy: -1021.606 where: short stacking energy: -413.725 Base-Backbone interact. energy: -2.052 local terms energy: -404.064680 where: bonds (distance) C4'-P energy: -75.491 bonds (distance) P-C4' energy: -76.784 flat angles C4'-P-C4' energy: -91.573 flat angles P-C4'-P energy: -63.084 tors. eta vs tors. theta energy: -97.133 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1300.978362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.978362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.467188 (E_RNA) where: Base-Base interactions energy: -930.875 where: short stacking energy: -358.103 Base-Backbone interact. energy: 1.870 local terms energy: -374.461993 where: bonds (distance) C4'-P energy: -71.437 bonds (distance) P-C4' energy: -74.150 flat angles C4'-P-C4' energy: -89.725 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -91.888 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1194.524469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.524469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.128657 (E_RNA) where: Base-Base interactions energy: -847.218 where: short stacking energy: -339.101 Base-Backbone interact. energy: 9.325 local terms energy: -362.235177 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -76.214 flat angles C4'-P-C4' energy: -86.407 flat angles P-C4'-P energy: -50.553 tors. eta vs tors. theta energy: -84.707 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1869.284149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.284149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.405156 (E_RNA) where: Base-Base interactions energy: -1295.503 where: short stacking energy: -547.097 Base-Backbone interact. energy: -4.589 local terms energy: -576.312809 where: bonds (distance) C4'-P energy: -103.323 bonds (distance) P-C4' energy: -102.907 flat angles C4'-P-C4' energy: -126.749 flat angles P-C4'-P energy: -77.387 tors. eta vs tors. theta energy: -165.947 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1774.931362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.931362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.813735 (E_RNA) where: Base-Base interactions energy: -1214.872 where: short stacking energy: -524.045 Base-Backbone interact. energy: -0.009 local terms energy: -560.932926 where: bonds (distance) C4'-P energy: -101.555 bonds (distance) P-C4' energy: -111.186 flat angles C4'-P-C4' energy: -117.522 flat angles P-C4'-P energy: -73.845 tors. eta vs tors. theta energy: -156.824 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1764.028463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.028463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.292014 (E_RNA) where: Base-Base interactions energy: -1216.676 where: short stacking energy: -537.808 Base-Backbone interact. energy: 0.106 local terms energy: -548.722000 where: bonds (distance) C4'-P energy: -95.639 bonds (distance) P-C4' energy: -98.715 flat angles C4'-P-C4' energy: -108.679 flat angles P-C4'-P energy: -80.339 tors. eta vs tors. theta energy: -165.351 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1715.171978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.171978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.727070 (E_RNA) where: Base-Base interactions energy: -1205.684 where: short stacking energy: -498.962 Base-Backbone interact. energy: -1.636 local terms energy: -508.407026 where: bonds (distance) C4'-P energy: -88.556 bonds (distance) P-C4' energy: -95.839 flat angles C4'-P-C4' energy: -111.309 flat angles P-C4'-P energy: -64.920 tors. eta vs tors. theta energy: -147.784 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1548.558135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.558135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.931940 (E_RNA) where: Base-Base interactions energy: -1049.001 where: short stacking energy: -435.699 Base-Backbone interact. energy: 3.258 local terms energy: -505.189020 where: bonds (distance) C4'-P energy: -92.416 bonds (distance) P-C4' energy: -100.867 flat angles C4'-P-C4' energy: -119.505 flat angles P-C4'-P energy: -61.045 tors. eta vs tors. theta energy: -131.356 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1521.537289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.537289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.680961 (E_RNA) where: Base-Base interactions energy: -1064.472 where: short stacking energy: -441.922 Base-Backbone interact. energy: -1.193 local terms energy: -463.015276 where: bonds (distance) C4'-P energy: -84.049 bonds (distance) P-C4' energy: -80.535 flat angles C4'-P-C4' energy: -103.405 flat angles P-C4'-P energy: -65.991 tors. eta vs tors. theta energy: -129.035 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1439.963713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.963713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.513639 (E_RNA) where: Base-Base interactions energy: -981.664 where: short stacking energy: -398.407 Base-Backbone interact. energy: -1.234 local terms energy: -458.615462 where: bonds (distance) C4'-P energy: -101.171 bonds (distance) P-C4' energy: -97.076 flat angles C4'-P-C4' energy: -89.753 flat angles P-C4'-P energy: -64.886 tors. eta vs tors. theta energy: -105.730 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1450.890868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.890868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.639901 (E_RNA) where: Base-Base interactions energy: -1044.760 where: short stacking energy: -415.958 Base-Backbone interact. energy: 3.688 local terms energy: -414.567778 where: bonds (distance) C4'-P energy: -91.475 bonds (distance) P-C4' energy: -88.513 flat angles C4'-P-C4' energy: -94.077 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -112.253 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1277.652280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.652280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.345963 (E_RNA) where: Base-Base interactions energy: -878.114 where: short stacking energy: -346.013 Base-Backbone interact. energy: 2.846 local terms energy: -406.077494 where: bonds (distance) C4'-P energy: -78.438 bonds (distance) P-C4' energy: -86.585 flat angles C4'-P-C4' energy: -90.184 flat angles P-C4'-P energy: -65.759 tors. eta vs tors. theta energy: -85.111 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1186.016289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.016289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.452402 (E_RNA) where: Base-Base interactions energy: -833.634 where: short stacking energy: -334.408 Base-Backbone interact. energy: -1.348 local terms energy: -356.469973 where: bonds (distance) C4'-P energy: -84.363 bonds (distance) P-C4' energy: -87.185 flat angles C4'-P-C4' energy: -77.044 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1905.422140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.422140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.905502 (E_RNA) where: Base-Base interactions energy: -1320.581 where: short stacking energy: -572.977 Base-Backbone interact. energy: 1.723 local terms energy: -594.047537 where: bonds (distance) C4'-P energy: -113.399 bonds (distance) P-C4' energy: -108.862 flat angles C4'-P-C4' energy: -120.032 flat angles P-C4'-P energy: -85.387 tors. eta vs tors. theta energy: -166.368 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1749.615437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.615437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.277651 (E_RNA) where: Base-Base interactions energy: -1203.015 where: short stacking energy: -515.087 Base-Backbone interact. energy: -0.435 local terms energy: -547.828217 where: bonds (distance) C4'-P energy: -91.059 bonds (distance) P-C4' energy: -104.191 flat angles C4'-P-C4' energy: -114.667 flat angles P-C4'-P energy: -78.934 tors. eta vs tors. theta energy: -158.978 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1783.143323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.143323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.401334 (E_RNA) where: Base-Base interactions energy: -1231.587 where: short stacking energy: -521.821 Base-Backbone interact. energy: -2.153 local terms energy: -550.661153 where: bonds (distance) C4'-P energy: -93.880 bonds (distance) P-C4' energy: -105.267 flat angles C4'-P-C4' energy: -119.872 flat angles P-C4'-P energy: -77.062 tors. eta vs tors. theta energy: -154.580 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1685.778385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.778385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.742124 (E_RNA) where: Base-Base interactions energy: -1190.328 where: short stacking energy: -487.595 Base-Backbone interact. energy: -3.578 local terms energy: -492.835808 where: bonds (distance) C4'-P energy: -78.217 bonds (distance) P-C4' energy: -94.754 flat angles C4'-P-C4' energy: -112.510 flat angles P-C4'-P energy: -66.793 tors. eta vs tors. theta energy: -140.563 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1595.774294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.774294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.515890 (E_RNA) where: Base-Base interactions energy: -1090.697 where: short stacking energy: -468.420 Base-Backbone interact. energy: -3.491 local terms energy: -503.327617 where: bonds (distance) C4'-P energy: -90.634 bonds (distance) P-C4' energy: -98.086 flat angles C4'-P-C4' energy: -111.634 flat angles P-C4'-P energy: -66.778 tors. eta vs tors. theta energy: -136.195 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1553.384778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.384778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.186791 (E_RNA) where: Base-Base interactions energy: -1085.764 where: short stacking energy: -469.398 Base-Backbone interact. energy: 2.310 local terms energy: -478.732294 where: bonds (distance) C4'-P energy: -84.117 bonds (distance) P-C4' energy: -88.380 flat angles C4'-P-C4' energy: -101.596 flat angles P-C4'-P energy: -66.473 tors. eta vs tors. theta energy: -138.166 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1424.544327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.544327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.364006 (E_RNA) where: Base-Base interactions energy: -977.055 where: short stacking energy: -396.494 Base-Backbone interact. energy: 3.412 local terms energy: -451.720998 where: bonds (distance) C4'-P energy: -85.339 bonds (distance) P-C4' energy: -86.871 flat angles C4'-P-C4' energy: -98.958 flat angles P-C4'-P energy: -67.577 tors. eta vs tors. theta energy: -112.977 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1400.188104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.188104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.406883 (E_RNA) where: Base-Base interactions energy: -978.925 where: short stacking energy: -385.011 Base-Backbone interact. energy: 2.393 local terms energy: -426.874928 where: bonds (distance) C4'-P energy: -85.996 bonds (distance) P-C4' energy: -83.952 flat angles C4'-P-C4' energy: -92.359 flat angles P-C4'-P energy: -53.636 tors. eta vs tors. theta energy: -110.932 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1305.241087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.241087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.063200 (E_RNA) where: Base-Base interactions energy: -910.037 where: short stacking energy: -372.787 Base-Backbone interact. energy: -1.524 local terms energy: -395.502927 where: bonds (distance) C4'-P energy: -68.894 bonds (distance) P-C4' energy: -93.278 flat angles C4'-P-C4' energy: -80.114 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -103.879 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1201.053431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.053431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.384645 (E_RNA) where: Base-Base interactions energy: -848.874 where: short stacking energy: -323.173 Base-Backbone interact. energy: 0.467 local terms energy: -361.977936 where: bonds (distance) C4'-P energy: -79.645 bonds (distance) P-C4' energy: -79.587 flat angles C4'-P-C4' energy: -86.256 flat angles P-C4'-P energy: -54.221 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1877.609763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.609763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.677854 (E_RNA) where: Base-Base interactions energy: -1312.639 where: short stacking energy: -562.839 Base-Backbone interact. energy: -2.433 local terms energy: -569.605669 where: bonds (distance) C4'-P energy: -93.283 bonds (distance) P-C4' energy: -111.017 flat angles C4'-P-C4' energy: -116.458 flat angles P-C4'-P energy: -87.550 tors. eta vs tors. theta energy: -161.297 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1768.627480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.627480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.065280 (E_RNA) where: Base-Base interactions energy: -1221.793 where: short stacking energy: -503.352 Base-Backbone interact. energy: 1.877 local terms energy: -550.149139 where: bonds (distance) C4'-P energy: -94.277 bonds (distance) P-C4' energy: -110.332 flat angles C4'-P-C4' energy: -116.546 flat angles P-C4'-P energy: -71.295 tors. eta vs tors. theta energy: -157.699 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1750.232573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.232573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.094001 (E_RNA) where: Base-Base interactions energy: -1237.277 where: short stacking energy: -511.759 Base-Backbone interact. energy: -4.227 local terms energy: -510.589946 where: bonds (distance) C4'-P energy: -86.816 bonds (distance) P-C4' energy: -94.078 flat angles C4'-P-C4' energy: -114.972 flat angles P-C4'-P energy: -64.174 tors. eta vs tors. theta energy: -150.550 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1653.528548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.528548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.927578 (E_RNA) where: Base-Base interactions energy: -1146.345 where: short stacking energy: -474.122 Base-Backbone interact. energy: 2.075 local terms energy: -510.657200 where: bonds (distance) C4'-P energy: -91.349 bonds (distance) P-C4' energy: -99.432 flat angles C4'-P-C4' energy: -119.160 flat angles P-C4'-P energy: -75.477 tors. eta vs tors. theta energy: -125.239 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1574.031748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.031748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.002246 (E_RNA) where: Base-Base interactions energy: -1083.307 where: short stacking energy: -432.454 Base-Backbone interact. energy: 4.989 local terms energy: -503.684128 where: bonds (distance) C4'-P energy: -91.230 bonds (distance) P-C4' energy: -89.683 flat angles C4'-P-C4' energy: -115.982 flat angles P-C4'-P energy: -62.005 tors. eta vs tors. theta energy: -144.785 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1542.402058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.402058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.786907 (E_RNA) where: Base-Base interactions energy: -1070.408 where: short stacking energy: -440.875 Base-Backbone interact. energy: -1.097 local terms energy: -473.282500 where: bonds (distance) C4'-P energy: -80.968 bonds (distance) P-C4' energy: -90.322 flat angles C4'-P-C4' energy: -103.768 flat angles P-C4'-P energy: -75.846 tors. eta vs tors. theta energy: -122.379 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1443.608760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.608760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.104409 (E_RNA) where: Base-Base interactions energy: -1004.810 where: short stacking energy: -427.879 Base-Backbone interact. energy: -1.460 local terms energy: -439.834548 where: bonds (distance) C4'-P energy: -104.362 bonds (distance) P-C4' energy: -74.873 flat angles C4'-P-C4' energy: -99.786 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -114.675 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1449.193581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.193581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.015829 (E_RNA) where: Base-Base interactions energy: -1031.914 where: short stacking energy: -394.481 Base-Backbone interact. energy: -0.749 local terms energy: -419.352577 where: bonds (distance) C4'-P energy: -93.724 bonds (distance) P-C4' energy: -76.727 flat angles C4'-P-C4' energy: -84.558 flat angles P-C4'-P energy: -56.723 tors. eta vs tors. theta energy: -107.620 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1280.697323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.697323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.899475 (E_RNA) where: Base-Base interactions energy: -870.937 where: short stacking energy: -332.794 Base-Backbone interact. energy: 0.007 local terms energy: -411.969776 where: bonds (distance) C4'-P energy: -85.006 bonds (distance) P-C4' energy: -91.800 flat angles C4'-P-C4' energy: -85.796 flat angles P-C4'-P energy: -58.762 tors. eta vs tors. theta energy: -90.606 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1251.496853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.496853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.943633 (E_RNA) where: Base-Base interactions energy: -882.931 where: short stacking energy: -340.639 Base-Backbone interact. energy: 7.365 local terms energy: -384.377964 where: bonds (distance) C4'-P energy: -70.666 bonds (distance) P-C4' energy: -90.516 flat angles C4'-P-C4' energy: -83.905 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -88.097 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1874.852408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.852408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.731548 (E_RNA) where: Base-Base interactions energy: -1298.420 where: short stacking energy: -533.162 Base-Backbone interact. energy: -2.230 local terms energy: -582.081656 where: bonds (distance) C4'-P energy: -105.032 bonds (distance) P-C4' energy: -115.384 flat angles C4'-P-C4' energy: -119.851 flat angles P-C4'-P energy: -91.846 tors. eta vs tors. theta energy: -149.968 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1749.304768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.304768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.835468 (E_RNA) where: Base-Base interactions energy: -1198.042 where: short stacking energy: -497.927 Base-Backbone interact. energy: -1.302 local terms energy: -551.491965 where: bonds (distance) C4'-P energy: -108.523 bonds (distance) P-C4' energy: -107.967 flat angles C4'-P-C4' energy: -112.889 flat angles P-C4'-P energy: -79.705 tors. eta vs tors. theta energy: -142.407 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1757.434380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.434380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.925285 (E_RNA) where: Base-Base interactions energy: -1222.085 where: short stacking energy: -499.806 Base-Backbone interact. energy: -0.047 local terms energy: -536.793696 where: bonds (distance) C4'-P energy: -108.899 bonds (distance) P-C4' energy: -92.998 flat angles C4'-P-C4' energy: -115.121 flat angles P-C4'-P energy: -65.794 tors. eta vs tors. theta energy: -153.982 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1691.051455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.051455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.278000 (E_RNA) where: Base-Base interactions energy: -1175.658 where: short stacking energy: -487.863 Base-Backbone interact. energy: -2.741 local terms energy: -513.879230 where: bonds (distance) C4'-P energy: -92.247 bonds (distance) P-C4' energy: -97.750 flat angles C4'-P-C4' energy: -114.670 flat angles P-C4'-P energy: -67.645 tors. eta vs tors. theta energy: -141.566 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1556.500445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.500445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.730776 (E_RNA) where: Base-Base interactions energy: -1083.503 where: short stacking energy: -447.770 Base-Backbone interact. energy: -2.848 local terms energy: -477.379076 where: bonds (distance) C4'-P energy: -88.475 bonds (distance) P-C4' energy: -99.980 flat angles C4'-P-C4' energy: -100.987 flat angles P-C4'-P energy: -62.660 tors. eta vs tors. theta energy: -125.277 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1555.089411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.089411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.274165 (E_RNA) where: Base-Base interactions energy: -1082.318 where: short stacking energy: -450.223 Base-Backbone interact. energy: -4.009 local terms energy: -470.947132 where: bonds (distance) C4'-P energy: -86.605 bonds (distance) P-C4' energy: -90.716 flat angles C4'-P-C4' energy: -107.934 flat angles P-C4'-P energy: -64.911 tors. eta vs tors. theta energy: -120.781 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1413.667760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.667760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.866615 (E_RNA) where: Base-Base interactions energy: -984.035 where: short stacking energy: -419.710 Base-Backbone interact. energy: 1.507 local terms energy: -437.338590 where: bonds (distance) C4'-P energy: -69.828 bonds (distance) P-C4' energy: -94.978 flat angles C4'-P-C4' energy: -105.708 flat angles P-C4'-P energy: -60.348 tors. eta vs tors. theta energy: -106.477 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1424.224023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.224023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.317717 (E_RNA) where: Base-Base interactions energy: -1001.378 where: short stacking energy: -404.803 Base-Backbone interact. energy: 0.219 local terms energy: -432.158636 where: bonds (distance) C4'-P energy: -77.097 bonds (distance) P-C4' energy: -91.486 flat angles C4'-P-C4' energy: -85.194 flat angles P-C4'-P energy: -69.512 tors. eta vs tors. theta energy: -108.870 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1285.285800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.285800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.612708 (E_RNA) where: Base-Base interactions energy: -902.137 where: short stacking energy: -357.272 Base-Backbone interact. energy: -0.555 local terms energy: -385.920598 where: bonds (distance) C4'-P energy: -59.929 bonds (distance) P-C4' energy: -92.539 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -61.509 tors. eta vs tors. theta energy: -98.931 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1257.922442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.922442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.262588 (E_RNA) where: Base-Base interactions energy: -880.578 where: short stacking energy: -338.397 Base-Backbone interact. energy: 3.139 local terms energy: -386.823825 where: bonds (distance) C4'-P energy: -78.532 bonds (distance) P-C4' energy: -83.870 flat angles C4'-P-C4' energy: -84.941 flat angles P-C4'-P energy: -56.362 tors. eta vs tors. theta energy: -83.118 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1870.142098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.142098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.154718 (E_RNA) where: Base-Base interactions energy: -1314.915 where: short stacking energy: -550.766 Base-Backbone interact. energy: -2.309 local terms energy: -559.930930 where: bonds (distance) C4'-P energy: -99.239 bonds (distance) P-C4' energy: -110.255 flat angles C4'-P-C4' energy: -117.854 flat angles P-C4'-P energy: -75.807 tors. eta vs tors. theta energy: -156.776 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1815.022313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.022313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.999952 (E_RNA) where: Base-Base interactions energy: -1243.302 where: short stacking energy: -523.084 Base-Backbone interact. energy: 0.090 local terms energy: -573.787941 where: bonds (distance) C4'-P energy: -114.452 bonds (distance) P-C4' energy: -97.653 flat angles C4'-P-C4' energy: -120.108 flat angles P-C4'-P energy: -87.036 tors. eta vs tors. theta energy: -154.539 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1754.258045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.258045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.537929 (E_RNA) where: Base-Base interactions energy: -1214.794 where: short stacking energy: -501.135 Base-Backbone interact. energy: -2.360 local terms energy: -538.383447 where: bonds (distance) C4'-P energy: -88.490 bonds (distance) P-C4' energy: -101.695 flat angles C4'-P-C4' energy: -117.009 flat angles P-C4'-P energy: -78.906 tors. eta vs tors. theta energy: -152.284 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1652.514382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.514382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.736193 (E_RNA) where: Base-Base interactions energy: -1176.455 where: short stacking energy: -473.395 Base-Backbone interact. energy: -0.524 local terms energy: -476.756279 where: bonds (distance) C4'-P energy: -88.634 bonds (distance) P-C4' energy: -90.526 flat angles C4'-P-C4' energy: -103.353 flat angles P-C4'-P energy: -76.416 tors. eta vs tors. theta energy: -117.827 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1578.648791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.648791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.371102 (E_RNA) where: Base-Base interactions energy: -1080.773 where: short stacking energy: -451.435 Base-Backbone interact. energy: -1.795 local terms energy: -498.803104 where: bonds (distance) C4'-P energy: -90.411 bonds (distance) P-C4' energy: -100.526 flat angles C4'-P-C4' energy: -106.323 flat angles P-C4'-P energy: -73.930 tors. eta vs tors. theta energy: -127.612 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1521.007028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.007028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.895310 (E_RNA) where: Base-Base interactions energy: -1049.608 where: short stacking energy: -434.141 Base-Backbone interact. energy: -2.670 local terms energy: -475.617358 where: bonds (distance) C4'-P energy: -77.378 bonds (distance) P-C4' energy: -95.405 flat angles C4'-P-C4' energy: -101.788 flat angles P-C4'-P energy: -80.529 tors. eta vs tors. theta energy: -120.518 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1466.722992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.722992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.157480 (E_RNA) where: Base-Base interactions energy: -1017.481 where: short stacking energy: -427.789 Base-Backbone interact. energy: -2.049 local terms energy: -452.627660 where: bonds (distance) C4'-P energy: -82.215 bonds (distance) P-C4' energy: -83.739 flat angles C4'-P-C4' energy: -107.432 flat angles P-C4'-P energy: -59.272 tors. eta vs tors. theta energy: -119.968 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1424.367115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.367115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.960589 (E_RNA) where: Base-Base interactions energy: -971.368 where: short stacking energy: -407.742 Base-Backbone interact. energy: 4.547 local terms energy: -459.139616 where: bonds (distance) C4'-P energy: -85.149 bonds (distance) P-C4' energy: -100.035 flat angles C4'-P-C4' energy: -95.894 flat angles P-C4'-P energy: -66.824 tors. eta vs tors. theta energy: -111.238 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1291.673445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.673445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.531083 (E_RNA) where: Base-Base interactions energy: -879.660 where: short stacking energy: -356.563 Base-Backbone interact. energy: 2.711 local terms energy: -421.582376 where: bonds (distance) C4'-P energy: -79.893 bonds (distance) P-C4' energy: -94.760 flat angles C4'-P-C4' energy: -97.699 flat angles P-C4'-P energy: -52.839 tors. eta vs tors. theta energy: -96.392 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1248.888872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.888872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.631346 (E_RNA) where: Base-Base interactions energy: -887.417 where: short stacking energy: -345.342 Base-Backbone interact. energy: -2.040 local terms energy: -368.174607 where: bonds (distance) C4'-P energy: -87.759 bonds (distance) P-C4' energy: -72.794 flat angles C4'-P-C4' energy: -86.308 flat angles P-C4'-P energy: -51.597 tors. eta vs tors. theta energy: -69.717 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1854.567669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.567669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.702543 (E_RNA) where: Base-Base interactions energy: -1298.662 where: short stacking energy: -556.518 Base-Backbone interact. energy: -3.805 local terms energy: -558.235681 where: bonds (distance) C4'-P energy: -98.813 bonds (distance) P-C4' energy: -99.526 flat angles C4'-P-C4' energy: -119.915 flat angles P-C4'-P energy: -84.082 tors. eta vs tors. theta energy: -155.899 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1799.638985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.638985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.283142 (E_RNA) where: Base-Base interactions energy: -1237.188 where: short stacking energy: -520.310 Base-Backbone interact. energy: -3.285 local terms energy: -560.810446 where: bonds (distance) C4'-P energy: -110.829 bonds (distance) P-C4' energy: -98.985 flat angles C4'-P-C4' energy: -122.418 flat angles P-C4'-P energy: -78.769 tors. eta vs tors. theta energy: -149.810 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1767.412314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.412314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.150885 (E_RNA) where: Base-Base interactions energy: -1238.538 where: short stacking energy: -503.364 Base-Backbone interact. energy: 0.053 local terms energy: -529.665585 where: bonds (distance) C4'-P energy: -94.787 bonds (distance) P-C4' energy: -99.470 flat angles C4'-P-C4' energy: -119.589 flat angles P-C4'-P energy: -73.537 tors. eta vs tors. theta energy: -142.283 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1628.561822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.561822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.645238 (E_RNA) where: Base-Base interactions energy: -1141.605 where: short stacking energy: -469.469 Base-Backbone interact. energy: -4.107 local terms energy: -483.933297 where: bonds (distance) C4'-P energy: -82.979 bonds (distance) P-C4' energy: -94.672 flat angles C4'-P-C4' energy: -103.311 flat angles P-C4'-P energy: -72.527 tors. eta vs tors. theta energy: -130.445 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1555.370209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.370209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.330098 (E_RNA) where: Base-Base interactions energy: -1064.398 where: short stacking energy: -440.627 Base-Backbone interact. energy: -2.891 local terms energy: -490.040735 where: bonds (distance) C4'-P energy: -93.394 bonds (distance) P-C4' energy: -92.286 flat angles C4'-P-C4' energy: -111.357 flat angles P-C4'-P energy: -69.167 tors. eta vs tors. theta energy: -123.836 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1594.010875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.010875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.437336 (E_RNA) where: Base-Base interactions energy: -1118.489 where: short stacking energy: -463.270 Base-Backbone interact. energy: 2.507 local terms energy: -482.454967 where: bonds (distance) C4'-P energy: -82.449 bonds (distance) P-C4' energy: -92.931 flat angles C4'-P-C4' energy: -119.212 flat angles P-C4'-P energy: -59.692 tors. eta vs tors. theta energy: -128.171 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1523.915811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.915811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.410122 (E_RNA) where: Base-Base interactions energy: -1048.961 where: short stacking energy: -442.545 Base-Backbone interact. energy: -1.368 local terms energy: -475.081472 where: bonds (distance) C4'-P energy: -84.707 bonds (distance) P-C4' energy: -94.877 flat angles C4'-P-C4' energy: -100.342 flat angles P-C4'-P energy: -64.608 tors. eta vs tors. theta energy: -130.548 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1356.756401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.756401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.776047 (E_RNA) where: Base-Base interactions energy: -936.030 where: short stacking energy: -383.680 Base-Backbone interact. energy: -0.975 local terms energy: -421.770929 where: bonds (distance) C4'-P energy: -84.328 bonds (distance) P-C4' energy: -92.020 flat angles C4'-P-C4' energy: -83.416 flat angles P-C4'-P energy: -64.693 tors. eta vs tors. theta energy: -97.314 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1287.523548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.523548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.125803 (E_RNA) where: Base-Base interactions energy: -911.464 where: short stacking energy: -368.486 Base-Backbone interact. energy: -1.538 local terms energy: -383.124216 where: bonds (distance) C4'-P energy: -72.267 bonds (distance) P-C4' energy: -68.508 flat angles C4'-P-C4' energy: -98.001 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -98.281 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1259.432121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.432121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.546272 (E_RNA) where: Base-Base interactions energy: -873.638 where: short stacking energy: -345.605 Base-Backbone interact. energy: -1.981 local terms energy: -387.927519 where: bonds (distance) C4'-P energy: -78.565 bonds (distance) P-C4' energy: -77.685 flat angles C4'-P-C4' energy: -94.056 flat angles P-C4'-P energy: -52.634 tors. eta vs tors. theta energy: -84.988 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1860.316796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.316796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.513158 (E_RNA) where: Base-Base interactions energy: -1291.730 where: short stacking energy: -559.618 Base-Backbone interact. energy: -0.113 local terms energy: -575.670201 where: bonds (distance) C4'-P energy: -108.039 bonds (distance) P-C4' energy: -104.344 flat angles C4'-P-C4' energy: -123.576 flat angles P-C4'-P energy: -78.435 tors. eta vs tors. theta energy: -161.276 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1768.106675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.106675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.537321 (E_RNA) where: Base-Base interactions energy: -1220.797 where: short stacking energy: -503.955 Base-Backbone interact. energy: 3.115 local terms energy: -550.855304 where: bonds (distance) C4'-P energy: -101.113 bonds (distance) P-C4' energy: -105.691 flat angles C4'-P-C4' energy: -119.998 flat angles P-C4'-P energy: -78.166 tors. eta vs tors. theta energy: -145.888 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1729.886701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.886701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.349500 (E_RNA) where: Base-Base interactions energy: -1204.617 where: short stacking energy: -504.461 Base-Backbone interact. energy: 1.525 local terms energy: -528.257108 where: bonds (distance) C4'-P energy: -89.033 bonds (distance) P-C4' energy: -98.031 flat angles C4'-P-C4' energy: -110.334 flat angles P-C4'-P energy: -77.425 tors. eta vs tors. theta energy: -153.436 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1680.683990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.683990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.712159 (E_RNA) where: Base-Base interactions energy: -1177.325 where: short stacking energy: -483.118 Base-Backbone interact. energy: -4.793 local terms energy: -499.594308 where: bonds (distance) C4'-P energy: -96.275 bonds (distance) P-C4' energy: -92.579 flat angles C4'-P-C4' energy: -104.967 flat angles P-C4'-P energy: -67.675 tors. eta vs tors. theta energy: -138.099 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1532.347792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.347792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.634305 (E_RNA) where: Base-Base interactions energy: -1062.097 where: short stacking energy: -440.566 Base-Backbone interact. energy: 0.334 local terms energy: -472.871418 where: bonds (distance) C4'-P energy: -92.137 bonds (distance) P-C4' energy: -94.348 flat angles C4'-P-C4' energy: -104.909 flat angles P-C4'-P energy: -59.603 tors. eta vs tors. theta energy: -121.874 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1548.337192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.337192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.692277 (E_RNA) where: Base-Base interactions energy: -1082.251 where: short stacking energy: -448.290 Base-Backbone interact. energy: -1.850 local terms energy: -471.591563 where: bonds (distance) C4'-P energy: -87.237 bonds (distance) P-C4' energy: -88.341 flat angles C4'-P-C4' energy: -102.316 flat angles P-C4'-P energy: -66.167 tors. eta vs tors. theta energy: -127.531 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1542.094734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.094734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.139265 (E_RNA) where: Base-Base interactions energy: -1071.300 where: short stacking energy: -425.118 Base-Backbone interact. energy: 5.379 local terms energy: -478.218468 where: bonds (distance) C4'-P energy: -84.148 bonds (distance) P-C4' energy: -97.142 flat angles C4'-P-C4' energy: -98.622 flat angles P-C4'-P energy: -68.426 tors. eta vs tors. theta energy: -129.881 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1360.182371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.182371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.323539 (E_RNA) where: Base-Base interactions energy: -945.461 where: short stacking energy: -386.902 Base-Backbone interact. energy: 1.407 local terms energy: -418.269779 where: bonds (distance) C4'-P energy: -79.383 bonds (distance) P-C4' energy: -100.279 flat angles C4'-P-C4' energy: -91.346 flat angles P-C4'-P energy: -51.682 tors. eta vs tors. theta energy: -95.580 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1316.389679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.389679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.040982 (E_RNA) where: Base-Base interactions energy: -900.484 where: short stacking energy: -375.502 Base-Backbone interact. energy: -2.733 local terms energy: -416.823836 where: bonds (distance) C4'-P energy: -73.522 bonds (distance) P-C4' energy: -92.403 flat angles C4'-P-C4' energy: -100.247 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -100.119 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1230.242276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.242276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.781989 (E_RNA) where: Base-Base interactions energy: -881.797 where: short stacking energy: -331.895 Base-Backbone interact. energy: 2.696 local terms energy: -360.681628 where: bonds (distance) C4'-P energy: -76.326 bonds (distance) P-C4' energy: -74.046 flat angles C4'-P-C4' energy: -72.769 flat angles P-C4'-P energy: -55.916 tors. eta vs tors. theta energy: -81.625 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1867.633251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.633251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.527587 (E_RNA) where: Base-Base interactions energy: -1294.758 where: short stacking energy: -543.927 Base-Backbone interact. energy: 0.100 local terms energy: -579.869591 where: bonds (distance) C4'-P energy: -106.082 bonds (distance) P-C4' energy: -115.161 flat angles C4'-P-C4' energy: -124.178 flat angles P-C4'-P energy: -72.921 tors. eta vs tors. theta energy: -161.527 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1785.586998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.586998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.870362 (E_RNA) where: Base-Base interactions energy: -1234.229 where: short stacking energy: -514.140 Base-Backbone interact. energy: -0.214 local terms energy: -552.426924 where: bonds (distance) C4'-P energy: -110.670 bonds (distance) P-C4' energy: -109.026 flat angles C4'-P-C4' energy: -110.745 flat angles P-C4'-P energy: -74.462 tors. eta vs tors. theta energy: -147.524 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1731.015285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.015285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.699647 (E_RNA) where: Base-Base interactions energy: -1200.006 where: short stacking energy: -504.783 Base-Backbone interact. energy: -2.182 local terms energy: -530.511982 where: bonds (distance) C4'-P energy: -100.645 bonds (distance) P-C4' energy: -103.262 flat angles C4'-P-C4' energy: -118.437 flat angles P-C4'-P energy: -61.378 tors. eta vs tors. theta energy: -146.789 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1647.608142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.608142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.885170 (E_RNA) where: Base-Base interactions energy: -1158.135 where: short stacking energy: -472.667 Base-Backbone interact. energy: 1.689 local terms energy: -493.438711 where: bonds (distance) C4'-P energy: -91.348 bonds (distance) P-C4' energy: -89.451 flat angles C4'-P-C4' energy: -107.915 flat angles P-C4'-P energy: -70.027 tors. eta vs tors. theta energy: -134.697 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1547.215199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.215199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.410945 (E_RNA) where: Base-Base interactions energy: -1058.943 where: short stacking energy: -435.667 Base-Backbone interact. energy: 2.616 local terms energy: -497.084048 where: bonds (distance) C4'-P energy: -94.072 bonds (distance) P-C4' energy: -108.547 flat angles C4'-P-C4' energy: -102.806 flat angles P-C4'-P energy: -70.098 tors. eta vs tors. theta energy: -121.561 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1568.169967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.169967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.398689 (E_RNA) where: Base-Base interactions energy: -1111.106 where: short stacking energy: -450.406 Base-Backbone interact. energy: -1.933 local terms energy: -456.359593 where: bonds (distance) C4'-P energy: -83.854 bonds (distance) P-C4' energy: -84.698 flat angles C4'-P-C4' energy: -103.774 flat angles P-C4'-P energy: -59.130 tors. eta vs tors. theta energy: -124.904 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1495.960382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.960382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.096308 (E_RNA) where: Base-Base interactions energy: -994.869 where: short stacking energy: -412.876 Base-Backbone interact. energy: -0.820 local terms energy: -507.407262 where: bonds (distance) C4'-P energy: -86.047 bonds (distance) P-C4' energy: -95.336 flat angles C4'-P-C4' energy: -115.727 flat angles P-C4'-P energy: -82.549 tors. eta vs tors. theta energy: -127.749 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1427.446215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.446215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.321187 (E_RNA) where: Base-Base interactions energy: -1008.641 where: short stacking energy: -394.988 Base-Backbone interact. energy: -1.470 local terms energy: -421.210379 where: bonds (distance) C4'-P energy: -82.997 bonds (distance) P-C4' energy: -80.833 flat angles C4'-P-C4' energy: -96.262 flat angles P-C4'-P energy: -55.912 tors. eta vs tors. theta energy: -105.207 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1298.041538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.041538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.017367 (E_RNA) where: Base-Base interactions energy: -904.673 where: short stacking energy: -368.517 Base-Backbone interact. energy: 1.128 local terms energy: -398.471930 where: bonds (distance) C4'-P energy: -87.574 bonds (distance) P-C4' energy: -74.055 flat angles C4'-P-C4' energy: -85.438 flat angles P-C4'-P energy: -58.166 tors. eta vs tors. theta energy: -93.240 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1260.561169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.561169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.819898 (E_RNA) where: Base-Base interactions energy: -872.564 where: short stacking energy: -340.354 Base-Backbone interact. energy: -3.113 local terms energy: -394.143332 where: bonds (distance) C4'-P energy: -86.769 bonds (distance) P-C4' energy: -83.524 flat angles C4'-P-C4' energy: -90.075 flat angles P-C4'-P energy: -53.212 tors. eta vs tors. theta energy: -80.563 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1857.072714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.072714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.061055 (E_RNA) where: Base-Base interactions energy: -1291.155 where: short stacking energy: -543.220 Base-Backbone interact. energy: -0.528 local terms energy: -572.377976 where: bonds (distance) C4'-P energy: -91.109 bonds (distance) P-C4' energy: -114.827 flat angles C4'-P-C4' energy: -126.624 flat angles P-C4'-P energy: -78.579 tors. eta vs tors. theta energy: -161.239 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1754.558217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.558217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.924412 (E_RNA) where: Base-Base interactions energy: -1231.286 where: short stacking energy: -525.076 Base-Backbone interact. energy: 0.694 local terms energy: -525.333327 where: bonds (distance) C4'-P energy: -97.911 bonds (distance) P-C4' energy: -91.334 flat angles C4'-P-C4' energy: -122.808 flat angles P-C4'-P energy: -73.280 tors. eta vs tors. theta energy: -140.001 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1762.892920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.892920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.242591 (E_RNA) where: Base-Base interactions energy: -1222.537 where: short stacking energy: -519.658 Base-Backbone interact. energy: -2.048 local terms energy: -540.658161 where: bonds (distance) C4'-P energy: -108.243 bonds (distance) P-C4' energy: -115.054 flat angles C4'-P-C4' energy: -115.346 flat angles P-C4'-P energy: -56.608 tors. eta vs tors. theta energy: -145.408 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1632.880553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.880553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.480886 (E_RNA) where: Base-Base interactions energy: -1129.899 where: short stacking energy: -457.408 Base-Backbone interact. energy: -2.611 local terms energy: -503.970657 where: bonds (distance) C4'-P energy: -95.984 bonds (distance) P-C4' energy: -90.119 flat angles C4'-P-C4' energy: -107.855 flat angles P-C4'-P energy: -84.397 tors. eta vs tors. theta energy: -125.615 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1541.334237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.334237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.160012 (E_RNA) where: Base-Base interactions energy: -1075.180 where: short stacking energy: -445.752 Base-Backbone interact. energy: 4.858 local terms energy: -472.838649 where: bonds (distance) C4'-P energy: -95.768 bonds (distance) P-C4' energy: -87.577 flat angles C4'-P-C4' energy: -109.457 flat angles P-C4'-P energy: -62.112 tors. eta vs tors. theta energy: -117.924 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1565.958756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.958756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.134209 (E_RNA) where: Base-Base interactions energy: -1099.316 where: short stacking energy: -472.627 Base-Backbone interact. energy: 4.089 local terms energy: -473.907465 where: bonds (distance) C4'-P energy: -82.939 bonds (distance) P-C4' energy: -85.154 flat angles C4'-P-C4' energy: -97.125 flat angles P-C4'-P energy: -65.140 tors. eta vs tors. theta energy: -143.551 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1490.948481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.948481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.555561 (E_RNA) where: Base-Base interactions energy: -1033.536 where: short stacking energy: -420.487 Base-Backbone interact. energy: -2.137 local terms energy: -462.882520 where: bonds (distance) C4'-P energy: -83.923 bonds (distance) P-C4' energy: -82.976 flat angles C4'-P-C4' energy: -100.343 flat angles P-C4'-P energy: -71.344 tors. eta vs tors. theta energy: -124.297 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1383.122125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.122125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.543866 (E_RNA) where: Base-Base interactions energy: -959.430 where: short stacking energy: -402.778 Base-Backbone interact. energy: -1.583 local terms energy: -423.531251 where: bonds (distance) C4'-P energy: -68.552 bonds (distance) P-C4' energy: -74.624 flat angles C4'-P-C4' energy: -109.508 flat angles P-C4'-P energy: -54.916 tors. eta vs tors. theta energy: -115.931 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1305.868450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.868450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.734927 (E_RNA) where: Base-Base interactions energy: -897.521 where: short stacking energy: -370.340 Base-Backbone interact. energy: -1.582 local terms energy: -408.632446 where: bonds (distance) C4'-P energy: -74.891 bonds (distance) P-C4' energy: -79.511 flat angles C4'-P-C4' energy: -96.851 flat angles P-C4'-P energy: -63.545 tors. eta vs tors. theta energy: -93.834 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1262.032245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.032245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.957917 (E_RNA) where: Base-Base interactions energy: -910.532 where: short stacking energy: -354.739 Base-Backbone interact. energy: -3.161 local terms energy: -354.265008 where: bonds (distance) C4'-P energy: -68.767 bonds (distance) P-C4' energy: -63.656 flat angles C4'-P-C4' energy: -83.785 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -90.120 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1887.753709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.753709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.486291 (E_RNA) where: Base-Base interactions energy: -1318.372 where: short stacking energy: -558.092 Base-Backbone interact. energy: -2.844 local terms energy: -573.270459 where: bonds (distance) C4'-P energy: -96.391 bonds (distance) P-C4' energy: -105.341 flat angles C4'-P-C4' energy: -127.110 flat angles P-C4'-P energy: -84.034 tors. eta vs tors. theta energy: -160.395 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1805.298541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.298541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.341155 (E_RNA) where: Base-Base interactions energy: -1246.090 where: short stacking energy: -529.960 Base-Backbone interact. energy: -1.198 local terms energy: -559.053096 where: bonds (distance) C4'-P energy: -104.122 bonds (distance) P-C4' energy: -105.775 flat angles C4'-P-C4' energy: -110.763 flat angles P-C4'-P energy: -75.992 tors. eta vs tors. theta energy: -162.402 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1754.304256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.304256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.239982 (E_RNA) where: Base-Base interactions energy: -1222.246 where: short stacking energy: -518.448 Base-Backbone interact. energy: 0.743 local terms energy: -533.737338 where: bonds (distance) C4'-P energy: -98.471 bonds (distance) P-C4' energy: -91.537 flat angles C4'-P-C4' energy: -112.811 flat angles P-C4'-P energy: -78.808 tors. eta vs tors. theta energy: -152.110 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1633.567178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.567178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.227715 (E_RNA) where: Base-Base interactions energy: -1132.280 where: short stacking energy: -458.105 Base-Backbone interact. energy: -0.026 local terms energy: -502.922273 where: bonds (distance) C4'-P energy: -99.297 bonds (distance) P-C4' energy: -103.962 flat angles C4'-P-C4' energy: -106.027 flat angles P-C4'-P energy: -62.439 tors. eta vs tors. theta energy: -131.197 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1548.287043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.287043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.105863 (E_RNA) where: Base-Base interactions energy: -1038.659 where: short stacking energy: -436.736 Base-Backbone interact. energy: -3.651 local terms energy: -508.795708 where: bonds (distance) C4'-P energy: -98.874 bonds (distance) P-C4' energy: -104.360 flat angles C4'-P-C4' energy: -106.460 flat angles P-C4'-P energy: -74.978 tors. eta vs tors. theta energy: -124.125 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1495.702663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.702663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.088687 (E_RNA) where: Base-Base interactions energy: -1056.960 where: short stacking energy: -414.741 Base-Backbone interact. energy: 3.675 local terms energy: -451.802935 where: bonds (distance) C4'-P energy: -84.001 bonds (distance) P-C4' energy: -88.375 flat angles C4'-P-C4' energy: -100.226 flat angles P-C4'-P energy: -68.687 tors. eta vs tors. theta energy: -110.515 Dist. restrs. and SS energy: 9.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1530.533501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.533501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.128884 (E_RNA) where: Base-Base interactions energy: -1069.964 where: short stacking energy: -443.389 Base-Backbone interact. energy: -0.176 local terms energy: -464.988990 where: bonds (distance) C4'-P energy: -82.326 bonds (distance) P-C4' energy: -94.369 flat angles C4'-P-C4' energy: -110.943 flat angles P-C4'-P energy: -54.142 tors. eta vs tors. theta energy: -123.209 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1425.244009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.244009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.183624 (E_RNA) where: Base-Base interactions energy: -1017.754 where: short stacking energy: -420.428 Base-Backbone interact. energy: -0.499 local terms energy: -408.931036 where: bonds (distance) C4'-P energy: -67.713 bonds (distance) P-C4' energy: -89.146 flat angles C4'-P-C4' energy: -86.718 flat angles P-C4'-P energy: -54.742 tors. eta vs tors. theta energy: -110.611 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1345.545953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.545953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.916389 (E_RNA) where: Base-Base interactions energy: -923.298 where: short stacking energy: -364.064 Base-Backbone interact. energy: -2.318 local terms energy: -422.300310 where: bonds (distance) C4'-P energy: -96.876 bonds (distance) P-C4' energy: -97.725 flat angles C4'-P-C4' energy: -83.702 flat angles P-C4'-P energy: -55.028 tors. eta vs tors. theta energy: -88.969 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1268.662136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.662136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.362206 (E_RNA) where: Base-Base interactions energy: -867.349 where: short stacking energy: -347.369 Base-Backbone interact. energy: 4.280 local terms energy: -418.293467 where: bonds (distance) C4'-P energy: -94.295 bonds (distance) P-C4' energy: -89.185 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -67.479 tors. eta vs tors. theta energy: -88.312 Dist. restrs. and SS energy: 12.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1881.890165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.890165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.110863 (E_RNA) where: Base-Base interactions energy: -1296.453 where: short stacking energy: -554.822 Base-Backbone interact. energy: 3.486 local terms energy: -596.143587 where: bonds (distance) C4'-P energy: -110.538 bonds (distance) P-C4' energy: -108.953 flat angles C4'-P-C4' energy: -120.776 flat angles P-C4'-P energy: -85.068 tors. eta vs tors. theta energy: -170.808 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1806.995965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.995965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.965682 (E_RNA) where: Base-Base interactions energy: -1267.698 where: short stacking energy: -515.345 Base-Backbone interact. energy: -2.821 local terms energy: -537.447104 where: bonds (distance) C4'-P energy: -102.324 bonds (distance) P-C4' energy: -93.629 flat angles C4'-P-C4' energy: -114.597 flat angles P-C4'-P energy: -74.420 tors. eta vs tors. theta energy: -152.477 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1736.921833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.921833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.747694 (E_RNA) where: Base-Base interactions energy: -1228.590 where: short stacking energy: -526.264 Base-Backbone interact. energy: -0.994 local terms energy: -508.163819 where: bonds (distance) C4'-P energy: -97.541 bonds (distance) P-C4' energy: -85.399 flat angles C4'-P-C4' energy: -110.893 flat angles P-C4'-P energy: -61.000 tors. eta vs tors. theta energy: -153.332 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1650.326261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.326261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.416144 (E_RNA) where: Base-Base interactions energy: -1171.777 where: short stacking energy: -450.140 Base-Backbone interact. energy: -0.992 local terms energy: -478.647021 where: bonds (distance) C4'-P energy: -89.710 bonds (distance) P-C4' energy: -95.247 flat angles C4'-P-C4' energy: -103.436 flat angles P-C4'-P energy: -66.268 tors. eta vs tors. theta energy: -123.986 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1569.539356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.539356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.506242 (E_RNA) where: Base-Base interactions energy: -1061.401 where: short stacking energy: -442.974 Base-Backbone interact. energy: -3.256 local terms energy: -506.849390 where: bonds (distance) C4'-P energy: -103.515 bonds (distance) P-C4' energy: -87.359 flat angles C4'-P-C4' energy: -107.312 flat angles P-C4'-P energy: -71.917 tors. eta vs tors. theta energy: -136.747 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1525.574141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.574141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.736745 (E_RNA) where: Base-Base interactions energy: -1031.930 where: short stacking energy: -420.873 Base-Backbone interact. energy: -2.467 local terms energy: -497.339061 where: bonds (distance) C4'-P energy: -96.904 bonds (distance) P-C4' energy: -89.885 flat angles C4'-P-C4' energy: -113.924 flat angles P-C4'-P energy: -69.280 tors. eta vs tors. theta energy: -127.345 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1491.411266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.411266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.445458 (E_RNA) where: Base-Base interactions energy: -1061.018 where: short stacking energy: -417.541 Base-Backbone interact. energy: 8.489 local terms energy: -439.916743 where: bonds (distance) C4'-P energy: -86.850 bonds (distance) P-C4' energy: -73.709 flat angles C4'-P-C4' energy: -109.128 flat angles P-C4'-P energy: -50.617 tors. eta vs tors. theta energy: -119.612 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1415.556622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.556622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.760920 (E_RNA) where: Base-Base interactions energy: -998.915 where: short stacking energy: -418.900 Base-Backbone interact. energy: -1.189 local terms energy: -416.657138 where: bonds (distance) C4'-P energy: -81.218 bonds (distance) P-C4' energy: -68.101 flat angles C4'-P-C4' energy: -100.150 flat angles P-C4'-P energy: -54.644 tors. eta vs tors. theta energy: -112.543 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1330.314310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.314310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.464763 (E_RNA) where: Base-Base interactions energy: -920.540 where: short stacking energy: -354.390 Base-Backbone interact. energy: -1.950 local terms energy: -413.974340 where: bonds (distance) C4'-P energy: -91.923 bonds (distance) P-C4' energy: -75.524 flat angles C4'-P-C4' energy: -94.476 flat angles P-C4'-P energy: -61.299 tors. eta vs tors. theta energy: -90.753 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1237.497621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.497621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.069377 (E_RNA) where: Base-Base interactions energy: -855.079 where: short stacking energy: -330.660 Base-Backbone interact. energy: 3.267 local terms energy: -397.257457 where: bonds (distance) C4'-P energy: -77.468 bonds (distance) P-C4' energy: -86.816 flat angles C4'-P-C4' energy: -93.707 flat angles P-C4'-P energy: -54.997 tors. eta vs tors. theta energy: -84.269 Dist. restrs. and SS energy: 11.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1893.451683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.451683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.385341 (E_RNA) where: Base-Base interactions energy: -1316.029 where: short stacking energy: -550.325 Base-Backbone interact. energy: -0.529 local terms energy: -583.827490 where: bonds (distance) C4'-P energy: -105.553 bonds (distance) P-C4' energy: -104.319 flat angles C4'-P-C4' energy: -124.195 flat angles P-C4'-P energy: -85.665 tors. eta vs tors. theta energy: -164.096 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1775.583509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.583509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.316872 (E_RNA) where: Base-Base interactions energy: -1249.981 where: short stacking energy: -526.719 Base-Backbone interact. energy: -0.427 local terms energy: -525.908976 where: bonds (distance) C4'-P energy: -96.014 bonds (distance) P-C4' energy: -109.420 flat angles C4'-P-C4' energy: -111.937 flat angles P-C4'-P energy: -67.591 tors. eta vs tors. theta energy: -140.947 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1723.188995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.188995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.065767 (E_RNA) where: Base-Base interactions energy: -1209.921 where: short stacking energy: -511.370 Base-Backbone interact. energy: -0.007 local terms energy: -516.137687 where: bonds (distance) C4'-P energy: -95.670 bonds (distance) P-C4' energy: -101.380 flat angles C4'-P-C4' energy: -100.843 flat angles P-C4'-P energy: -71.004 tors. eta vs tors. theta energy: -147.241 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1671.582481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.582481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.578441 (E_RNA) where: Base-Base interactions energy: -1170.085 where: short stacking energy: -461.213 Base-Backbone interact. energy: -2.685 local terms energy: -500.808831 where: bonds (distance) C4'-P energy: -94.272 bonds (distance) P-C4' energy: -101.263 flat angles C4'-P-C4' energy: -109.036 flat angles P-C4'-P energy: -69.211 tors. eta vs tors. theta energy: -127.027 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1557.112403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.112403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.180817 (E_RNA) where: Base-Base interactions energy: -1087.408 where: short stacking energy: -480.727 Base-Backbone interact. energy: 3.852 local terms energy: -477.624722 where: bonds (distance) C4'-P energy: -96.167 bonds (distance) P-C4' energy: -81.691 flat angles C4'-P-C4' energy: -105.177 flat angles P-C4'-P energy: -69.136 tors. eta vs tors. theta energy: -125.455 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1507.960987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.960987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.567338 (E_RNA) where: Base-Base interactions energy: -1072.806 where: short stacking energy: -428.346 Base-Backbone interact. energy: 5.232 local terms energy: -441.994229 where: bonds (distance) C4'-P energy: -68.825 bonds (distance) P-C4' energy: -90.824 flat angles C4'-P-C4' energy: -96.876 flat angles P-C4'-P energy: -69.708 tors. eta vs tors. theta energy: -115.761 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1467.152144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.152144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.566090 (E_RNA) where: Base-Base interactions energy: -1022.323 where: short stacking energy: -432.238 Base-Backbone interact. energy: -1.069 local terms energy: -454.174593 where: bonds (distance) C4'-P energy: -88.430 bonds (distance) P-C4' energy: -89.713 flat angles C4'-P-C4' energy: -108.216 flat angles P-C4'-P energy: -46.523 tors. eta vs tors. theta energy: -121.293 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1378.430271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.430271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.642526 (E_RNA) where: Base-Base interactions energy: -968.187 where: short stacking energy: -401.559 Base-Backbone interact. energy: 4.834 local terms energy: -417.289303 where: bonds (distance) C4'-P energy: -70.563 bonds (distance) P-C4' energy: -82.708 flat angles C4'-P-C4' energy: -104.885 flat angles P-C4'-P energy: -56.799 tors. eta vs tors. theta energy: -102.335 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1301.071926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.071926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.563231 (E_RNA) where: Base-Base interactions energy: -913.650 where: short stacking energy: -385.855 Base-Backbone interact. energy: -1.242 local terms energy: -395.670754 where: bonds (distance) C4'-P energy: -86.199 bonds (distance) P-C4' energy: -69.301 flat angles C4'-P-C4' energy: -89.192 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -110.440 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1256.288893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.288893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.806516 (E_RNA) where: Base-Base interactions energy: -869.700 where: short stacking energy: -327.963 Base-Backbone interact. energy: -0.381 local terms energy: -395.725882 where: bonds (distance) C4'-P energy: -100.035 bonds (distance) P-C4' energy: -93.164 flat angles C4'-P-C4' energy: -80.124 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -75.110 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1854.116054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.116054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.361231 (E_RNA) where: Base-Base interactions energy: -1297.620 where: short stacking energy: -543.953 Base-Backbone interact. energy: -1.917 local terms energy: -560.824474 where: bonds (distance) C4'-P energy: -115.990 bonds (distance) P-C4' energy: -100.600 flat angles C4'-P-C4' energy: -121.689 flat angles P-C4'-P energy: -74.162 tors. eta vs tors. theta energy: -148.383 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1807.906266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.906266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.956923 (E_RNA) where: Base-Base interactions energy: -1269.203 where: short stacking energy: -528.612 Base-Backbone interact. energy: -3.756 local terms energy: -535.997550 where: bonds (distance) C4'-P energy: -95.594 bonds (distance) P-C4' energy: -107.703 flat angles C4'-P-C4' energy: -110.012 flat angles P-C4'-P energy: -75.944 tors. eta vs tors. theta energy: -146.745 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1693.528972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.528972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.823037 (E_RNA) where: Base-Base interactions energy: -1174.389 where: short stacking energy: -483.287 Base-Backbone interact. energy: -1.579 local terms energy: -518.854869 where: bonds (distance) C4'-P energy: -102.246 bonds (distance) P-C4' energy: -96.584 flat angles C4'-P-C4' energy: -118.700 flat angles P-C4'-P energy: -72.061 tors. eta vs tors. theta energy: -129.263 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1692.395868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.395868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.665052 (E_RNA) where: Base-Base interactions energy: -1173.102 where: short stacking energy: -478.156 Base-Backbone interact. energy: 0.099 local terms energy: -520.661837 where: bonds (distance) C4'-P energy: -99.247 bonds (distance) P-C4' energy: -95.015 flat angles C4'-P-C4' energy: -116.074 flat angles P-C4'-P energy: -73.131 tors. eta vs tors. theta energy: -137.195 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1555.940183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.940183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.876601 (E_RNA) where: Base-Base interactions energy: -1085.141 where: short stacking energy: -447.956 Base-Backbone interact. energy: -5.696 local terms energy: -468.039248 where: bonds (distance) C4'-P energy: -77.248 bonds (distance) P-C4' energy: -76.017 flat angles C4'-P-C4' energy: -112.848 flat angles P-C4'-P energy: -74.489 tors. eta vs tors. theta energy: -127.437 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1559.361248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.361248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.696443 (E_RNA) where: Base-Base interactions energy: -1113.313 where: short stacking energy: -437.040 Base-Backbone interact. energy: 4.282 local terms energy: -451.665894 where: bonds (distance) C4'-P energy: -87.357 bonds (distance) P-C4' energy: -87.851 flat angles C4'-P-C4' energy: -92.738 flat angles P-C4'-P energy: -64.471 tors. eta vs tors. theta energy: -119.250 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1407.212869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.212869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.495891 (E_RNA) where: Base-Base interactions energy: -964.131 where: short stacking energy: -397.719 Base-Backbone interact. energy: -3.673 local terms energy: -440.691810 where: bonds (distance) C4'-P energy: -81.474 bonds (distance) P-C4' energy: -100.013 flat angles C4'-P-C4' energy: -100.940 flat angles P-C4'-P energy: -62.473 tors. eta vs tors. theta energy: -95.792 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1431.792503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.792503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.828567 (E_RNA) where: Base-Base interactions energy: -1010.536 where: short stacking energy: -397.071 Base-Backbone interact. energy: -0.014 local terms energy: -427.279447 where: bonds (distance) C4'-P energy: -72.606 bonds (distance) P-C4' energy: -83.634 flat angles C4'-P-C4' energy: -94.028 flat angles P-C4'-P energy: -56.825 tors. eta vs tors. theta energy: -120.186 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1311.138389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.138389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.671115 (E_RNA) where: Base-Base interactions energy: -908.908 where: short stacking energy: -361.431 Base-Backbone interact. energy: -4.053 local terms energy: -408.709803 where: bonds (distance) C4'-P energy: -80.153 bonds (distance) P-C4' energy: -89.594 flat angles C4'-P-C4' energy: -96.505 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -98.166 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1277.160951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.160951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.425041 (E_RNA) where: Base-Base interactions energy: -862.881 where: short stacking energy: -343.901 Base-Backbone interact. energy: -3.569 local terms energy: -415.975975 where: bonds (distance) C4'-P energy: -77.621 bonds (distance) P-C4' energy: -90.068 flat angles C4'-P-C4' energy: -102.176 flat angles P-C4'-P energy: -58.038 tors. eta vs tors. theta energy: -88.073 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1857.953250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.953250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.354131 (E_RNA) where: Base-Base interactions energy: -1290.133 where: short stacking energy: -561.254 Base-Backbone interact. energy: -0.699 local terms energy: -573.521746 where: bonds (distance) C4'-P energy: -100.486 bonds (distance) P-C4' energy: -105.497 flat angles C4'-P-C4' energy: -116.575 flat angles P-C4'-P energy: -82.088 tors. eta vs tors. theta energy: -168.876 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1840.710828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.710828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.513778 (E_RNA) where: Base-Base interactions energy: -1290.938 where: short stacking energy: -545.925 Base-Backbone interact. energy: -1.639 local terms energy: -549.937026 where: bonds (distance) C4'-P energy: -91.085 bonds (distance) P-C4' energy: -100.729 flat angles C4'-P-C4' energy: -124.156 flat angles P-C4'-P energy: -77.311 tors. eta vs tors. theta energy: -156.656 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1674.613182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.613182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.245746 (E_RNA) where: Base-Base interactions energy: -1163.438 where: short stacking energy: -476.048 Base-Backbone interact. energy: -0.290 local terms energy: -512.517958 where: bonds (distance) C4'-P energy: -99.651 bonds (distance) P-C4' energy: -103.485 flat angles C4'-P-C4' energy: -105.652 flat angles P-C4'-P energy: -65.088 tors. eta vs tors. theta energy: -138.641 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1678.551435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.551435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.531497 (E_RNA) where: Base-Base interactions energy: -1177.290 where: short stacking energy: -497.331 Base-Backbone interact. energy: -0.747 local terms energy: -501.494621 where: bonds (distance) C4'-P energy: -85.876 bonds (distance) P-C4' energy: -103.804 flat angles C4'-P-C4' energy: -101.543 flat angles P-C4'-P energy: -64.663 tors. eta vs tors. theta energy: -145.610 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1550.238441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.238441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.574391 (E_RNA) where: Base-Base interactions energy: -1055.094 where: short stacking energy: -452.858 Base-Backbone interact. energy: 2.336 local terms energy: -499.816221 where: bonds (distance) C4'-P energy: -86.130 bonds (distance) P-C4' energy: -94.233 flat angles C4'-P-C4' energy: -116.044 flat angles P-C4'-P energy: -74.212 tors. eta vs tors. theta energy: -129.198 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1518.420925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.420925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.577697 (E_RNA) where: Base-Base interactions energy: -1069.821 where: short stacking energy: -433.618 Base-Backbone interact. energy: -2.572 local terms energy: -448.184327 where: bonds (distance) C4'-P energy: -87.313 bonds (distance) P-C4' energy: -99.449 flat angles C4'-P-C4' energy: -89.377 flat angles P-C4'-P energy: -67.247 tors. eta vs tors. theta energy: -104.798 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1428.444179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.444179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.478290 (E_RNA) where: Base-Base interactions energy: -990.752 where: short stacking energy: -395.933 Base-Backbone interact. energy: 0.188 local terms energy: -439.913397 where: bonds (distance) C4'-P energy: -91.579 bonds (distance) P-C4' energy: -80.742 flat angles C4'-P-C4' energy: -95.126 flat angles P-C4'-P energy: -73.233 tors. eta vs tors. theta energy: -99.233 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1488.175823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.175823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.437272 (E_RNA) where: Base-Base interactions energy: -1050.040 where: short stacking energy: -432.655 Base-Backbone interact. energy: -1.435 local terms energy: -450.962696 where: bonds (distance) C4'-P energy: -95.566 bonds (distance) P-C4' energy: -63.732 flat angles C4'-P-C4' energy: -101.750 flat angles P-C4'-P energy: -61.276 tors. eta vs tors. theta energy: -128.639 Dist. restrs. and SS energy: 14.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1358.803828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.803828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.054895 (E_RNA) where: Base-Base interactions energy: -957.528 where: short stacking energy: -380.325 Base-Backbone interact. energy: -1.420 local terms energy: -410.106713 where: bonds (distance) C4'-P energy: -79.593 bonds (distance) P-C4' energy: -85.233 flat angles C4'-P-C4' energy: -96.984 flat angles P-C4'-P energy: -47.508 tors. eta vs tors. theta energy: -100.789 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1317.356834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.356834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.965661 (E_RNA) where: Base-Base interactions energy: -891.284 where: short stacking energy: -387.498 Base-Backbone interact. energy: -2.125 local terms energy: -428.556550 where: bonds (distance) C4'-P energy: -94.137 bonds (distance) P-C4' energy: -79.858 flat angles C4'-P-C4' energy: -86.602 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -113.131 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1866.865987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.865987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.167661 (E_RNA) where: Base-Base interactions energy: -1310.079 where: short stacking energy: -543.075 Base-Backbone interact. energy: -1.240 local terms energy: -562.848156 where: bonds (distance) C4'-P energy: -105.860 bonds (distance) P-C4' energy: -90.216 flat angles C4'-P-C4' energy: -124.121 flat angles P-C4'-P energy: -84.454 tors. eta vs tors. theta energy: -158.197 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1819.443271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.443271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.707593 (E_RNA) where: Base-Base interactions energy: -1263.462 where: short stacking energy: -520.100 Base-Backbone interact. energy: -1.549 local terms energy: -555.697145 where: bonds (distance) C4'-P energy: -99.484 bonds (distance) P-C4' energy: -109.300 flat angles C4'-P-C4' energy: -113.831 flat angles P-C4'-P energy: -77.231 tors. eta vs tors. theta energy: -155.851 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1688.541548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.541548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.279282 (E_RNA) where: Base-Base interactions energy: -1156.595 where: short stacking energy: -468.261 Base-Backbone interact. energy: -3.085 local terms energy: -529.598998 where: bonds (distance) C4'-P energy: -96.861 bonds (distance) P-C4' energy: -101.310 flat angles C4'-P-C4' energy: -112.345 flat angles P-C4'-P energy: -82.844 tors. eta vs tors. theta energy: -136.239 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1681.591987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.591987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.710581 (E_RNA) where: Base-Base interactions energy: -1175.958 where: short stacking energy: -480.503 Base-Backbone interact. energy: -1.102 local terms energy: -505.651225 where: bonds (distance) C4'-P energy: -96.852 bonds (distance) P-C4' energy: -93.670 flat angles C4'-P-C4' energy: -99.129 flat angles P-C4'-P energy: -75.345 tors. eta vs tors. theta energy: -140.655 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1513.044656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.044656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.400642 (E_RNA) where: Base-Base interactions energy: -1059.255 where: short stacking energy: -449.155 Base-Backbone interact. energy: -1.726 local terms energy: -455.419407 where: bonds (distance) C4'-P energy: -84.277 bonds (distance) P-C4' energy: -89.704 flat angles C4'-P-C4' energy: -90.141 flat angles P-C4'-P energy: -66.551 tors. eta vs tors. theta energy: -124.748 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1498.270174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.270174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.254072 (E_RNA) where: Base-Base interactions energy: -1073.906 where: short stacking energy: -388.775 Base-Backbone interact. energy: 1.096 local terms energy: -430.444143 where: bonds (distance) C4'-P energy: -70.554 bonds (distance) P-C4' energy: -89.281 flat angles C4'-P-C4' energy: -100.552 flat angles P-C4'-P energy: -59.064 tors. eta vs tors. theta energy: -110.994 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1524.515716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.515716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.384862 (E_RNA) where: Base-Base interactions energy: -1077.159 where: short stacking energy: -450.815 Base-Backbone interact. energy: 5.414 local terms energy: -460.640098 where: bonds (distance) C4'-P energy: -87.389 bonds (distance) P-C4' energy: -80.644 flat angles C4'-P-C4' energy: -99.514 flat angles P-C4'-P energy: -64.437 tors. eta vs tors. theta energy: -128.656 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1376.095009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.095009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.889578 (E_RNA) where: Base-Base interactions energy: -990.484 where: short stacking energy: -392.973 Base-Backbone interact. energy: 0.668 local terms energy: -388.072967 where: bonds (distance) C4'-P energy: -78.273 bonds (distance) P-C4' energy: -82.516 flat angles C4'-P-C4' energy: -86.374 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -104.615 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1330.419444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.419444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.628801 (E_RNA) where: Base-Base interactions energy: -949.712 where: short stacking energy: -373.034 Base-Backbone interact. energy: 1.406 local terms energy: -385.322883 where: bonds (distance) C4'-P energy: -81.863 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -91.826 flat angles P-C4'-P energy: -56.417 tors. eta vs tors. theta energy: -98.957 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1233.616265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.616265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.337979 (E_RNA) where: Base-Base interactions energy: -873.941 where: short stacking energy: -360.362 Base-Backbone interact. energy: -0.672 local terms energy: -376.725452 where: bonds (distance) C4'-P energy: -78.173 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -94.614 flat angles P-C4'-P energy: -62.544 tors. eta vs tors. theta energy: -80.953 Dist. restrs. and SS energy: 17.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1885.168877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.168877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.743815 (E_RNA) where: Base-Base interactions energy: -1322.887 where: short stacking energy: -570.130 Base-Backbone interact. energy: 0.993 local terms energy: -570.849592 where: bonds (distance) C4'-P energy: -106.240 bonds (distance) P-C4' energy: -102.417 flat angles C4'-P-C4' energy: -119.151 flat angles P-C4'-P energy: -82.386 tors. eta vs tors. theta energy: -160.655 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1793.438019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.438019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.126818 (E_RNA) where: Base-Base interactions energy: -1251.766 where: short stacking energy: -504.588 Base-Backbone interact. energy: -0.042 local terms energy: -543.318394 where: bonds (distance) C4'-P energy: -106.363 bonds (distance) P-C4' energy: -100.876 flat angles C4'-P-C4' energy: -112.009 flat angles P-C4'-P energy: -70.544 tors. eta vs tors. theta energy: -153.525 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1713.389274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.389274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.446107 (E_RNA) where: Base-Base interactions energy: -1202.645 where: short stacking energy: -488.938 Base-Backbone interact. energy: -0.745 local terms energy: -511.055837 where: bonds (distance) C4'-P energy: -72.957 bonds (distance) P-C4' energy: -96.413 flat angles C4'-P-C4' energy: -119.433 flat angles P-C4'-P energy: -77.004 tors. eta vs tors. theta energy: -145.249 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1677.112134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.112134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.963290 (E_RNA) where: Base-Base interactions energy: -1161.214 where: short stacking energy: -481.673 Base-Backbone interact. energy: -4.684 local terms energy: -514.065043 where: bonds (distance) C4'-P energy: -94.903 bonds (distance) P-C4' energy: -93.281 flat angles C4'-P-C4' energy: -114.348 flat angles P-C4'-P energy: -68.600 tors. eta vs tors. theta energy: -142.933 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1504.965416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.965416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.062690 (E_RNA) where: Base-Base interactions energy: -1044.252 where: short stacking energy: -434.322 Base-Backbone interact. energy: -1.697 local terms energy: -462.114277 where: bonds (distance) C4'-P energy: -88.623 bonds (distance) P-C4' energy: -96.653 flat angles C4'-P-C4' energy: -99.872 flat angles P-C4'-P energy: -63.458 tors. eta vs tors. theta energy: -113.508 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1547.850676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.850676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.168372 (E_RNA) where: Base-Base interactions energy: -1089.620 where: short stacking energy: -444.424 Base-Backbone interact. energy: -0.660 local terms energy: -458.888117 where: bonds (distance) C4'-P energy: -90.667 bonds (distance) P-C4' energy: -88.562 flat angles C4'-P-C4' energy: -92.863 flat angles P-C4'-P energy: -69.919 tors. eta vs tors. theta energy: -116.878 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1517.544126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.544126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.732649 (E_RNA) where: Base-Base interactions energy: -1080.190 where: short stacking energy: -465.702 Base-Backbone interact. energy: -2.874 local terms energy: -440.668527 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -94.524 flat angles C4'-P-C4' energy: -106.146 flat angles P-C4'-P energy: -65.505 tors. eta vs tors. theta energy: -125.230 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1398.638936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.638936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.428379 (E_RNA) where: Base-Base interactions energy: -986.198 where: short stacking energy: -401.526 Base-Backbone interact. energy: -1.432 local terms energy: -412.798317 where: bonds (distance) C4'-P energy: -73.961 bonds (distance) P-C4' energy: -84.831 flat angles C4'-P-C4' energy: -88.779 flat angles P-C4'-P energy: -63.548 tors. eta vs tors. theta energy: -101.679 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1323.258802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.258802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.091754 (E_RNA) where: Base-Base interactions energy: -924.275 where: short stacking energy: -378.376 Base-Backbone interact. energy: 7.371 local terms energy: -411.187772 where: bonds (distance) C4'-P energy: -72.719 bonds (distance) P-C4' energy: -80.952 flat angles C4'-P-C4' energy: -91.613 flat angles P-C4'-P energy: -62.961 tors. eta vs tors. theta energy: -102.942 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1245.326195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.326195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.821213 (E_RNA) where: Base-Base interactions energy: -888.873 where: short stacking energy: -378.740 Base-Backbone interact. energy: 0.564 local terms energy: -378.512761 where: bonds (distance) C4'-P energy: -87.421 bonds (distance) P-C4' energy: -81.281 flat angles C4'-P-C4' energy: -83.902 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -74.321 Dist. restrs. and SS energy: 21.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1872.508754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.508754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.514403 (E_RNA) where: Base-Base interactions energy: -1283.804 where: short stacking energy: -551.273 Base-Backbone interact. energy: -1.304 local terms energy: -595.406390 where: bonds (distance) C4'-P energy: -123.262 bonds (distance) P-C4' energy: -113.317 flat angles C4'-P-C4' energy: -121.436 flat angles P-C4'-P energy: -74.365 tors. eta vs tors. theta energy: -163.027 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1832.450090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.450090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.366460 (E_RNA) where: Base-Base interactions energy: -1271.191 where: short stacking energy: -532.615 Base-Backbone interact. energy: -1.855 local terms energy: -560.320616 where: bonds (distance) C4'-P energy: -108.495 bonds (distance) P-C4' energy: -110.124 flat angles C4'-P-C4' energy: -119.506 flat angles P-C4'-P energy: -72.690 tors. eta vs tors. theta energy: -149.505 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1700.364424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.364424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.088403 (E_RNA) where: Base-Base interactions energy: -1161.304 where: short stacking energy: -486.064 Base-Backbone interact. energy: -2.007 local terms energy: -538.777939 where: bonds (distance) C4'-P energy: -100.439 bonds (distance) P-C4' energy: -96.192 flat angles C4'-P-C4' energy: -122.253 flat angles P-C4'-P energy: -74.091 tors. eta vs tors. theta energy: -145.804 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1670.202708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.202708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.044402 (E_RNA) where: Base-Base interactions energy: -1160.136 where: short stacking energy: -471.129 Base-Backbone interact. energy: -3.114 local terms energy: -509.794601 where: bonds (distance) C4'-P energy: -91.454 bonds (distance) P-C4' energy: -96.052 flat angles C4'-P-C4' energy: -113.792 flat angles P-C4'-P energy: -73.851 tors. eta vs tors. theta energy: -134.646 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1572.039961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.039961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.751997 (E_RNA) where: Base-Base interactions energy: -1112.581 where: short stacking energy: -467.593 Base-Backbone interact. energy: -1.159 local terms energy: -460.012620 where: bonds (distance) C4'-P energy: -88.169 bonds (distance) P-C4' energy: -90.321 flat angles C4'-P-C4' energy: -93.292 flat angles P-C4'-P energy: -60.944 tors. eta vs tors. theta energy: -127.288 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1469.838316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.838316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.865227 (E_RNA) where: Base-Base interactions energy: -1027.113 where: short stacking energy: -420.062 Base-Backbone interact. energy: -1.360 local terms energy: -443.392091 where: bonds (distance) C4'-P energy: -92.974 bonds (distance) P-C4' energy: -89.060 flat angles C4'-P-C4' energy: -97.865 flat angles P-C4'-P energy: -50.484 tors. eta vs tors. theta energy: -113.010 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1477.120250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.120250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.359062 (E_RNA) where: Base-Base interactions energy: -1053.568 where: short stacking energy: -438.264 Base-Backbone interact. energy: 3.774 local terms energy: -436.564853 where: bonds (distance) C4'-P energy: -76.267 bonds (distance) P-C4' energy: -74.868 flat angles C4'-P-C4' energy: -100.567 flat angles P-C4'-P energy: -65.030 tors. eta vs tors. theta energy: -119.832 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1363.315190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.315190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.808893 (E_RNA) where: Base-Base interactions energy: -959.930 where: short stacking energy: -383.173 Base-Backbone interact. energy: -0.628 local terms energy: -404.250835 where: bonds (distance) C4'-P energy: -76.937 bonds (distance) P-C4' energy: -84.030 flat angles C4'-P-C4' energy: -94.150 flat angles P-C4'-P energy: -67.308 tors. eta vs tors. theta energy: -81.825 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1279.056322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.056322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.179428 (E_RNA) where: Base-Base interactions energy: -887.993 where: short stacking energy: -360.442 Base-Backbone interact. energy: -0.722 local terms energy: -394.464392 where: bonds (distance) C4'-P energy: -83.091 bonds (distance) P-C4' energy: -88.441 flat angles C4'-P-C4' energy: -79.938 flat angles P-C4'-P energy: -60.174 tors. eta vs tors. theta energy: -82.820 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1154.224684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.224684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.874228 (E_RNA) where: Base-Base interactions energy: -844.557 where: short stacking energy: -326.550 Base-Backbone interact. energy: 1.574 local terms energy: -321.890752 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -74.318 flat angles C4'-P-C4' energy: -90.240 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -63.419 Dist. restrs. and SS energy: 10.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1871.405091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.405091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.225225 (E_RNA) where: Base-Base interactions energy: -1312.691 where: short stacking energy: -547.468 Base-Backbone interact. energy: -2.735 local terms energy: -563.799040 where: bonds (distance) C4'-P energy: -110.615 bonds (distance) P-C4' energy: -97.006 flat angles C4'-P-C4' energy: -116.364 flat angles P-C4'-P energy: -79.016 tors. eta vs tors. theta energy: -160.798 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1786.346323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.346323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.597323 (E_RNA) where: Base-Base interactions energy: -1227.273 where: short stacking energy: -516.368 Base-Backbone interact. energy: -1.114 local terms energy: -559.210355 where: bonds (distance) C4'-P energy: -102.228 bonds (distance) P-C4' energy: -114.125 flat angles C4'-P-C4' energy: -124.657 flat angles P-C4'-P energy: -71.889 tors. eta vs tors. theta energy: -146.312 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1710.024948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.024948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.203518 (E_RNA) where: Base-Base interactions energy: -1181.220 where: short stacking energy: -495.907 Base-Backbone interact. energy: -2.593 local terms energy: -527.390231 where: bonds (distance) C4'-P energy: -94.300 bonds (distance) P-C4' energy: -93.200 flat angles C4'-P-C4' energy: -118.393 flat angles P-C4'-P energy: -76.806 tors. eta vs tors. theta energy: -144.692 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1695.415615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.415615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.969272 (E_RNA) where: Base-Base interactions energy: -1163.760 where: short stacking energy: -500.659 Base-Backbone interact. energy: -2.445 local terms energy: -531.764240 where: bonds (distance) C4'-P energy: -92.589 bonds (distance) P-C4' energy: -92.702 flat angles C4'-P-C4' energy: -118.045 flat angles P-C4'-P energy: -78.952 tors. eta vs tors. theta energy: -149.477 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1589.253231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.253231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.638230 (E_RNA) where: Base-Base interactions energy: -1115.436 where: short stacking energy: -459.507 Base-Backbone interact. energy: 7.997 local terms energy: -484.198606 where: bonds (distance) C4'-P energy: -83.851 bonds (distance) P-C4' energy: -90.704 flat angles C4'-P-C4' energy: -97.247 flat angles P-C4'-P energy: -77.746 tors. eta vs tors. theta energy: -134.650 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1511.927134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.927134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.236209 (E_RNA) where: Base-Base interactions energy: -1055.743 where: short stacking energy: -429.369 Base-Backbone interact. energy: 1.990 local terms energy: -465.482680 where: bonds (distance) C4'-P energy: -94.891 bonds (distance) P-C4' energy: -95.575 flat angles C4'-P-C4' energy: -96.938 flat angles P-C4'-P energy: -60.754 tors. eta vs tors. theta energy: -117.324 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1452.247568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.247568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.235471 (E_RNA) where: Base-Base interactions energy: -1012.517 where: short stacking energy: -404.555 Base-Backbone interact. energy: -1.758 local terms energy: -439.961034 where: bonds (distance) C4'-P energy: -72.376 bonds (distance) P-C4' energy: -100.570 flat angles C4'-P-C4' energy: -91.234 flat angles P-C4'-P energy: -66.271 tors. eta vs tors. theta energy: -109.511 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1390.309341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.309341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.068764 (E_RNA) where: Base-Base interactions energy: -964.186 where: short stacking energy: -392.300 Base-Backbone interact. energy: -0.776 local terms energy: -427.106926 where: bonds (distance) C4'-P energy: -84.064 bonds (distance) P-C4' energy: -78.714 flat angles C4'-P-C4' energy: -101.588 flat angles P-C4'-P energy: -62.065 tors. eta vs tors. theta energy: -100.675 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1299.775941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.775941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.128112 (E_RNA) where: Base-Base interactions energy: -897.905 where: short stacking energy: -356.198 Base-Backbone interact. energy: -1.767 local terms energy: -408.456266 where: bonds (distance) C4'-P energy: -85.722 bonds (distance) P-C4' energy: -92.393 flat angles C4'-P-C4' energy: -81.408 flat angles P-C4'-P energy: -51.387 tors. eta vs tors. theta energy: -97.546 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1267.636010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.636010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.665597 (E_RNA) where: Base-Base interactions energy: -853.402 where: short stacking energy: -337.857 Base-Backbone interact. energy: -2.146 local terms energy: -417.116849 where: bonds (distance) C4'-P energy: -87.519 bonds (distance) P-C4' energy: -85.245 flat angles C4'-P-C4' energy: -98.627 flat angles P-C4'-P energy: -51.903 tors. eta vs tors. theta energy: -93.822 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1855.048228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.048228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.467756 (E_RNA) where: Base-Base interactions energy: -1301.640 where: short stacking energy: -539.708 Base-Backbone interact. energy: 0.323 local terms energy: -561.151511 where: bonds (distance) C4'-P energy: -108.995 bonds (distance) P-C4' energy: -98.976 flat angles C4'-P-C4' energy: -114.554 flat angles P-C4'-P energy: -85.447 tors. eta vs tors. theta energy: -153.180 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1815.153893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.153893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.379224 (E_RNA) where: Base-Base interactions energy: -1277.007 where: short stacking energy: -520.550 Base-Backbone interact. energy: -2.785 local terms energy: -536.587520 where: bonds (distance) C4'-P energy: -98.400 bonds (distance) P-C4' energy: -89.893 flat angles C4'-P-C4' energy: -113.589 flat angles P-C4'-P energy: -73.762 tors. eta vs tors. theta energy: -160.942 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1719.381008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.381008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.414724 (E_RNA) where: Base-Base interactions energy: -1195.237 where: short stacking energy: -503.102 Base-Backbone interact. energy: -2.284 local terms energy: -522.893457 where: bonds (distance) C4'-P energy: -91.712 bonds (distance) P-C4' energy: -100.161 flat angles C4'-P-C4' energy: -113.484 flat angles P-C4'-P energy: -75.933 tors. eta vs tors. theta energy: -141.604 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1697.212226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.212226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.896030 (E_RNA) where: Base-Base interactions energy: -1198.532 where: short stacking energy: -510.096 Base-Backbone interact. energy: -2.098 local terms energy: -498.266612 where: bonds (distance) C4'-P energy: -90.836 bonds (distance) P-C4' energy: -93.429 flat angles C4'-P-C4' energy: -110.315 flat angles P-C4'-P energy: -68.572 tors. eta vs tors. theta energy: -135.114 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1636.637863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.637863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.322123 (E_RNA) where: Base-Base interactions energy: -1157.864 where: short stacking energy: -499.876 Base-Backbone interact. energy: 1.685 local terms energy: -482.143252 where: bonds (distance) C4'-P energy: -81.882 bonds (distance) P-C4' energy: -91.057 flat angles C4'-P-C4' energy: -105.906 flat angles P-C4'-P energy: -65.723 tors. eta vs tors. theta energy: -137.576 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1552.585091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.585091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.353924 (E_RNA) where: Base-Base interactions energy: -1046.832 where: short stacking energy: -430.156 Base-Backbone interact. energy: 1.470 local terms energy: -516.991772 where: bonds (distance) C4'-P energy: -106.573 bonds (distance) P-C4' energy: -92.088 flat angles C4'-P-C4' energy: -106.278 flat angles P-C4'-P energy: -74.862 tors. eta vs tors. theta energy: -137.190 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1449.066049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.066049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.861473 (E_RNA) where: Base-Base interactions energy: -1028.026 where: short stacking energy: -415.390 Base-Backbone interact. energy: -1.603 local terms energy: -421.231776 where: bonds (distance) C4'-P energy: -80.938 bonds (distance) P-C4' energy: -75.684 flat angles C4'-P-C4' energy: -98.117 flat angles P-C4'-P energy: -51.327 tors. eta vs tors. theta energy: -115.165 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1373.965803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.965803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.686587 (E_RNA) where: Base-Base interactions energy: -962.559 where: short stacking energy: -398.434 Base-Backbone interact. energy: -0.070 local terms energy: -415.057434 where: bonds (distance) C4'-P energy: -81.475 bonds (distance) P-C4' energy: -83.890 flat angles C4'-P-C4' energy: -88.481 flat angles P-C4'-P energy: -65.416 tors. eta vs tors. theta energy: -95.796 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1344.968497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.968497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.703908 (E_RNA) where: Base-Base interactions energy: -945.561 where: short stacking energy: -384.859 Base-Backbone interact. energy: -3.087 local terms energy: -409.055573 where: bonds (distance) C4'-P energy: -74.168 bonds (distance) P-C4' energy: -85.464 flat angles C4'-P-C4' energy: -85.629 flat angles P-C4'-P energy: -61.246 tors. eta vs tors. theta energy: -102.549 Dist. restrs. and SS energy: 12.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1237.637173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.637173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.945321 (E_RNA) where: Base-Base interactions energy: -874.375 where: short stacking energy: -339.626 Base-Backbone interact. energy: 15.056 local terms energy: -382.626207 where: bonds (distance) C4'-P energy: -74.035 bonds (distance) P-C4' energy: -93.823 flat angles C4'-P-C4' energy: -79.754 flat angles P-C4'-P energy: -60.822 tors. eta vs tors. theta energy: -74.193 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1874.440942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.440942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.253939 (E_RNA) where: Base-Base interactions energy: -1320.265 where: short stacking energy: -548.342 Base-Backbone interact. energy: 2.482 local terms energy: -563.471657 where: bonds (distance) C4'-P energy: -101.399 bonds (distance) P-C4' energy: -101.572 flat angles C4'-P-C4' energy: -120.792 flat angles P-C4'-P energy: -83.066 tors. eta vs tors. theta energy: -156.642 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1815.285010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.285010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.156390 (E_RNA) where: Base-Base interactions energy: -1275.717 where: short stacking energy: -514.781 Base-Backbone interact. energy: -2.523 local terms energy: -537.915549 where: bonds (distance) C4'-P energy: -93.142 bonds (distance) P-C4' energy: -100.757 flat angles C4'-P-C4' energy: -118.479 flat angles P-C4'-P energy: -70.370 tors. eta vs tors. theta energy: -155.168 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1712.979652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.979652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.481247 (E_RNA) where: Base-Base interactions energy: -1179.973 where: short stacking energy: -495.677 Base-Backbone interact. energy: -2.265 local terms energy: -532.243437 where: bonds (distance) C4'-P energy: -101.178 bonds (distance) P-C4' energy: -107.415 flat angles C4'-P-C4' energy: -111.719 flat angles P-C4'-P energy: -77.515 tors. eta vs tors. theta energy: -134.417 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1654.696748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.696748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.157148 (E_RNA) where: Base-Base interactions energy: -1142.297 where: short stacking energy: -481.438 Base-Backbone interact. energy: 2.641 local terms energy: -516.500723 where: bonds (distance) C4'-P energy: -97.270 bonds (distance) P-C4' energy: -96.017 flat angles C4'-P-C4' energy: -110.728 flat angles P-C4'-P energy: -76.912 tors. eta vs tors. theta energy: -135.574 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1598.852642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.852642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.007294 (E_RNA) where: Base-Base interactions energy: -1113.526 where: short stacking energy: -433.338 Base-Backbone interact. energy: -3.076 local terms energy: -483.405112 where: bonds (distance) C4'-P energy: -91.710 bonds (distance) P-C4' energy: -95.440 flat angles C4'-P-C4' energy: -105.953 flat angles P-C4'-P energy: -67.306 tors. eta vs tors. theta energy: -122.996 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1518.320002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.320002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.392104 (E_RNA) where: Base-Base interactions energy: -1049.836 where: short stacking energy: -457.911 Base-Backbone interact. energy: -0.788 local terms energy: -476.768775 where: bonds (distance) C4'-P energy: -82.991 bonds (distance) P-C4' energy: -80.640 flat angles C4'-P-C4' energy: -103.345 flat angles P-C4'-P energy: -65.317 tors. eta vs tors. theta energy: -144.475 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1438.118767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.118767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.148430 (E_RNA) where: Base-Base interactions energy: -1001.079 where: short stacking energy: -395.811 Base-Backbone interact. energy: 1.195 local terms energy: -441.264631 where: bonds (distance) C4'-P energy: -84.492 bonds (distance) P-C4' energy: -84.715 flat angles C4'-P-C4' energy: -87.164 flat angles P-C4'-P energy: -73.400 tors. eta vs tors. theta energy: -111.493 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1362.107901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.107901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.777698 (E_RNA) where: Base-Base interactions energy: -960.289 where: short stacking energy: -390.210 Base-Backbone interact. energy: 6.358 local terms energy: -416.846767 where: bonds (distance) C4'-P energy: -76.554 bonds (distance) P-C4' energy: -86.568 flat angles C4'-P-C4' energy: -81.892 flat angles P-C4'-P energy: -74.423 tors. eta vs tors. theta energy: -97.410 Dist. restrs. and SS energy: 8.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1325.973404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.973404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.490782 (E_RNA) where: Base-Base interactions energy: -943.481 where: short stacking energy: -373.339 Base-Backbone interact. energy: -1.713 local terms energy: -383.297086 where: bonds (distance) C4'-P energy: -69.920 bonds (distance) P-C4' energy: -72.096 flat angles C4'-P-C4' energy: -80.193 flat angles P-C4'-P energy: -67.633 tors. eta vs tors. theta energy: -93.456 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1263.105825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.105825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.957633 (E_RNA) where: Base-Base interactions energy: -885.433 where: short stacking energy: -370.673 Base-Backbone interact. energy: 4.041 local terms energy: -386.565729 where: bonds (distance) C4'-P energy: -62.538 bonds (distance) P-C4' energy: -88.254 flat angles C4'-P-C4' energy: -82.868 flat angles P-C4'-P energy: -53.311 tors. eta vs tors. theta energy: -99.594 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1885.549139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.549139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.162876 (E_RNA) where: Base-Base interactions energy: -1313.218 where: short stacking energy: -556.227 Base-Backbone interact. energy: 0.256 local terms energy: -580.201060 where: bonds (distance) C4'-P energy: -101.556 bonds (distance) P-C4' energy: -106.073 flat angles C4'-P-C4' energy: -122.622 flat angles P-C4'-P energy: -83.592 tors. eta vs tors. theta energy: -166.358 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1846.277142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.277142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.646334 (E_RNA) where: Base-Base interactions energy: -1282.211 where: short stacking energy: -531.006 Base-Backbone interact. energy: -2.177 local terms energy: -563.258505 where: bonds (distance) C4'-P energy: -91.961 bonds (distance) P-C4' energy: -111.429 flat angles C4'-P-C4' energy: -115.850 flat angles P-C4'-P energy: -82.579 tors. eta vs tors. theta energy: -161.440 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1738.845357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.845357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.616414 (E_RNA) where: Base-Base interactions energy: -1187.186 where: short stacking energy: -483.115 Base-Backbone interact. energy: -3.975 local terms energy: -548.455612 where: bonds (distance) C4'-P energy: -99.998 bonds (distance) P-C4' energy: -113.234 flat angles C4'-P-C4' energy: -114.945 flat angles P-C4'-P energy: -69.225 tors. eta vs tors. theta energy: -151.054 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1670.391005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.391005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.544934 (E_RNA) where: Base-Base interactions energy: -1171.091 where: short stacking energy: -470.596 Base-Backbone interact. energy: -2.925 local terms energy: -498.528274 where: bonds (distance) C4'-P energy: -103.474 bonds (distance) P-C4' energy: -97.357 flat angles C4'-P-C4' energy: -109.932 flat angles P-C4'-P energy: -56.532 tors. eta vs tors. theta energy: -131.234 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1584.290037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.290037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.687255 (E_RNA) where: Base-Base interactions energy: -1101.340 where: short stacking energy: -483.127 Base-Backbone interact. energy: -2.812 local terms energy: -488.534629 where: bonds (distance) C4'-P energy: -90.125 bonds (distance) P-C4' energy: -93.532 flat angles C4'-P-C4' energy: -99.753 flat angles P-C4'-P energy: -69.882 tors. eta vs tors. theta energy: -135.243 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1515.876840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.876840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.757113 (E_RNA) where: Base-Base interactions energy: -1074.245 where: short stacking energy: -420.636 Base-Backbone interact. energy: 5.519 local terms energy: -451.031521 where: bonds (distance) C4'-P energy: -86.863 bonds (distance) P-C4' energy: -83.390 flat angles C4'-P-C4' energy: -91.052 flat angles P-C4'-P energy: -74.799 tors. eta vs tors. theta energy: -114.926 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1447.899629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.899629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.170634 (E_RNA) where: Base-Base interactions energy: -991.738 where: short stacking energy: -421.095 Base-Backbone interact. energy: -3.421 local terms energy: -456.012193 where: bonds (distance) C4'-P energy: -85.078 bonds (distance) P-C4' energy: -84.866 flat angles C4'-P-C4' energy: -94.354 flat angles P-C4'-P energy: -70.209 tors. eta vs tors. theta energy: -121.506 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1345.130815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.130815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.202619 (E_RNA) where: Base-Base interactions energy: -951.116 where: short stacking energy: -374.376 Base-Backbone interact. energy: 0.099 local terms energy: -405.184650 where: bonds (distance) C4'-P energy: -86.129 bonds (distance) P-C4' energy: -89.893 flat angles C4'-P-C4' energy: -85.890 flat angles P-C4'-P energy: -48.880 tors. eta vs tors. theta energy: -94.393 Dist. restrs. and SS energy: 11.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1344.573074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.573074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.476058 (E_RNA) where: Base-Base interactions energy: -938.278 where: short stacking energy: -368.818 Base-Backbone interact. energy: -1.396 local terms energy: -407.801535 where: bonds (distance) C4'-P energy: -90.873 bonds (distance) P-C4' energy: -93.812 flat angles C4'-P-C4' energy: -85.997 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -88.908 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1244.711486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.711486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.149850 (E_RNA) where: Base-Base interactions energy: -882.889 where: short stacking energy: -340.797 Base-Backbone interact. energy: -5.595 local terms energy: -360.665826 where: bonds (distance) C4'-P energy: -72.922 bonds (distance) P-C4' energy: -72.543 flat angles C4'-P-C4' energy: -81.808 flat angles P-C4'-P energy: -47.862 tors. eta vs tors. theta energy: -85.531 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1872.158699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.158699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.043040 (E_RNA) where: Base-Base interactions energy: -1322.788 where: short stacking energy: -547.361 Base-Backbone interact. energy: -1.923 local terms energy: -554.331496 where: bonds (distance) C4'-P energy: -102.831 bonds (distance) P-C4' energy: -95.754 flat angles C4'-P-C4' energy: -121.573 flat angles P-C4'-P energy: -78.684 tors. eta vs tors. theta energy: -155.489 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1829.516164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.516164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.593352 (E_RNA) where: Base-Base interactions energy: -1263.579 where: short stacking energy: -534.481 Base-Backbone interact. energy: -0.135 local terms energy: -566.879159 where: bonds (distance) C4'-P energy: -107.533 bonds (distance) P-C4' energy: -108.190 flat angles C4'-P-C4' energy: -121.507 flat angles P-C4'-P energy: -71.010 tors. eta vs tors. theta energy: -158.640 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1735.237992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.237992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.280064 (E_RNA) where: Base-Base interactions energy: -1207.258 where: short stacking energy: -509.896 Base-Backbone interact. energy: 0.810 local terms energy: -530.831969 where: bonds (distance) C4'-P energy: -105.951 bonds (distance) P-C4' energy: -108.456 flat angles C4'-P-C4' energy: -105.297 flat angles P-C4'-P energy: -66.944 tors. eta vs tors. theta energy: -144.184 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1653.070027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.070027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.551160 (E_RNA) where: Base-Base interactions energy: -1160.040 where: short stacking energy: -472.156 Base-Backbone interact. energy: 1.192 local terms energy: -495.702898 where: bonds (distance) C4'-P energy: -93.306 bonds (distance) P-C4' energy: -79.506 flat angles C4'-P-C4' energy: -112.245 flat angles P-C4'-P energy: -69.649 tors. eta vs tors. theta energy: -140.997 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1542.108526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.108526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.378405 (E_RNA) where: Base-Base interactions energy: -1080.175 where: short stacking energy: -435.791 Base-Backbone interact. energy: -3.922 local terms energy: -464.281531 where: bonds (distance) C4'-P energy: -83.560 bonds (distance) P-C4' energy: -89.067 flat angles C4'-P-C4' energy: -98.789 flat angles P-C4'-P energy: -70.390 tors. eta vs tors. theta energy: -122.476 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1518.480812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.480812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.708732 (E_RNA) where: Base-Base interactions energy: -1074.330 where: short stacking energy: -438.404 Base-Backbone interact. energy: 0.700 local terms energy: -447.079020 where: bonds (distance) C4'-P energy: -95.355 bonds (distance) P-C4' energy: -86.025 flat angles C4'-P-C4' energy: -93.382 flat angles P-C4'-P energy: -62.541 tors. eta vs tors. theta energy: -109.776 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1402.030548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.030548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.200642 (E_RNA) where: Base-Base interactions energy: -960.590 where: short stacking energy: -380.664 Base-Backbone interact. energy: 5.457 local terms energy: -449.068076 where: bonds (distance) C4'-P energy: -89.267 bonds (distance) P-C4' energy: -92.519 flat angles C4'-P-C4' energy: -102.358 flat angles P-C4'-P energy: -65.519 tors. eta vs tors. theta energy: -99.405 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1403.702512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.702512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.038579 (E_RNA) where: Base-Base interactions energy: -981.107 where: short stacking energy: -396.795 Base-Backbone interact. energy: 1.978 local terms energy: -428.909690 where: bonds (distance) C4'-P energy: -99.872 bonds (distance) P-C4' energy: -75.562 flat angles C4'-P-C4' energy: -98.722 flat angles P-C4'-P energy: -49.311 tors. eta vs tors. theta energy: -105.444 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1327.531355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.531355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.151226 (E_RNA) where: Base-Base interactions energy: -932.101 where: short stacking energy: -367.936 Base-Backbone interact. energy: -2.285 local terms energy: -402.765729 where: bonds (distance) C4'-P energy: -59.642 bonds (distance) P-C4' energy: -68.222 flat angles C4'-P-C4' energy: -104.281 flat angles P-C4'-P energy: -75.272 tors. eta vs tors. theta energy: -95.349 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1292.919309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.919309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.597720 (E_RNA) where: Base-Base interactions energy: -926.471 where: short stacking energy: -380.444 Base-Backbone interact. energy: -2.199 local terms energy: -369.927513 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -71.152 flat angles C4'-P-C4' energy: -84.119 flat angles P-C4'-P energy: -59.406 tors. eta vs tors. theta energy: -95.507 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1875.123012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.123012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.105513 (E_RNA) where: Base-Base interactions energy: -1314.364 where: short stacking energy: -535.638 Base-Backbone interact. energy: 1.710 local terms energy: -569.451623 where: bonds (distance) C4'-P energy: -106.489 bonds (distance) P-C4' energy: -98.667 flat angles C4'-P-C4' energy: -118.205 flat angles P-C4'-P energy: -95.120 tors. eta vs tors. theta energy: -150.970 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1797.792258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.792258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.920560 (E_RNA) where: Base-Base interactions energy: -1247.529 where: short stacking energy: -513.722 Base-Backbone interact. energy: -2.398 local terms energy: -548.993932 where: bonds (distance) C4'-P energy: -103.276 bonds (distance) P-C4' energy: -101.159 flat angles C4'-P-C4' energy: -118.438 flat angles P-C4'-P energy: -72.959 tors. eta vs tors. theta energy: -153.162 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1712.429303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.429303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.297644 (E_RNA) where: Base-Base interactions energy: -1194.736 where: short stacking energy: -498.189 Base-Backbone interact. energy: -1.985 local terms energy: -516.576743 where: bonds (distance) C4'-P energy: -90.322 bonds (distance) P-C4' energy: -93.762 flat angles C4'-P-C4' energy: -121.919 flat angles P-C4'-P energy: -65.478 tors. eta vs tors. theta energy: -145.094 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1656.680313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.680313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.463135 (E_RNA) where: Base-Base interactions energy: -1172.730 where: short stacking energy: -495.498 Base-Backbone interact. energy: 3.872 local terms energy: -489.605463 where: bonds (distance) C4'-P energy: -88.844 bonds (distance) P-C4' energy: -92.488 flat angles C4'-P-C4' energy: -109.810 flat angles P-C4'-P energy: -66.802 tors. eta vs tors. theta energy: -131.662 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1536.201565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.201565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.793226 (E_RNA) where: Base-Base interactions energy: -1059.135 where: short stacking energy: -448.844 Base-Backbone interact. energy: 5.115 local terms energy: -483.773316 where: bonds (distance) C4'-P energy: -96.101 bonds (distance) P-C4' energy: -99.276 flat angles C4'-P-C4' energy: -97.323 flat angles P-C4'-P energy: -72.666 tors. eta vs tors. theta energy: -118.406 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1516.089848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.089848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.790406 (E_RNA) where: Base-Base interactions energy: -1051.850 where: short stacking energy: -438.225 Base-Backbone interact. energy: -2.459 local terms energy: -466.480953 where: bonds (distance) C4'-P energy: -97.294 bonds (distance) P-C4' energy: -87.878 flat angles C4'-P-C4' energy: -90.548 flat angles P-C4'-P energy: -61.566 tors. eta vs tors. theta energy: -129.194 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1464.505023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.505023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.115531 (E_RNA) where: Base-Base interactions energy: -1018.539 where: short stacking energy: -403.178 Base-Backbone interact. energy: -0.782 local terms energy: -447.794356 where: bonds (distance) C4'-P energy: -80.377 bonds (distance) P-C4' energy: -107.468 flat angles C4'-P-C4' energy: -105.477 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -105.126 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1391.024713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.024713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.298958 (E_RNA) where: Base-Base interactions energy: -963.325 where: short stacking energy: -374.023 Base-Backbone interact. energy: 3.942 local terms energy: -435.916471 where: bonds (distance) C4'-P energy: -92.760 bonds (distance) P-C4' energy: -78.570 flat angles C4'-P-C4' energy: -103.285 flat angles P-C4'-P energy: -67.613 tors. eta vs tors. theta energy: -93.689 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1296.883808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.883808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.081938 (E_RNA) where: Base-Base interactions energy: -940.420 where: short stacking energy: -389.178 Base-Backbone interact. energy: -0.872 local terms energy: -358.789936 where: bonds (distance) C4'-P energy: -68.589 bonds (distance) P-C4' energy: -71.993 flat angles C4'-P-C4' energy: -85.372 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -84.670 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1228.659503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.659503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.689074 (E_RNA) where: Base-Base interactions energy: -848.597 where: short stacking energy: -347.795 Base-Backbone interact. energy: 0.392 local terms energy: -391.483648 where: bonds (distance) C4'-P energy: -74.275 bonds (distance) P-C4' energy: -72.698 flat angles C4'-P-C4' energy: -97.154 flat angles P-C4'-P energy: -54.343 tors. eta vs tors. theta energy: -93.014 Dist. restrs. and SS energy: 11.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1888.714374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.714374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.609794 (E_RNA) where: Base-Base interactions energy: -1326.570 where: short stacking energy: -556.482 Base-Backbone interact. energy: 0.813 local terms energy: -569.853300 where: bonds (distance) C4'-P energy: -102.099 bonds (distance) P-C4' energy: -102.320 flat angles C4'-P-C4' energy: -122.465 flat angles P-C4'-P energy: -85.315 tors. eta vs tors. theta energy: -157.655 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1802.497680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.497680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.581512 (E_RNA) where: Base-Base interactions energy: -1265.992 where: short stacking energy: -535.913 Base-Backbone interact. energy: -2.901 local terms energy: -534.688695 where: bonds (distance) C4'-P energy: -85.724 bonds (distance) P-C4' energy: -107.988 flat angles C4'-P-C4' energy: -105.805 flat angles P-C4'-P energy: -79.063 tors. eta vs tors. theta energy: -156.109 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1731.390256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.390256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.286664 (E_RNA) where: Base-Base interactions energy: -1214.700 where: short stacking energy: -483.111 Base-Backbone interact. energy: 2.739 local terms energy: -522.325428 where: bonds (distance) C4'-P energy: -92.142 bonds (distance) P-C4' energy: -103.010 flat angles C4'-P-C4' energy: -121.117 flat angles P-C4'-P energy: -72.617 tors. eta vs tors. theta energy: -133.440 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1682.101505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.101505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.132763 (E_RNA) where: Base-Base interactions energy: -1204.061 where: short stacking energy: -482.208 Base-Backbone interact. energy: -0.069 local terms energy: -479.003577 where: bonds (distance) C4'-P energy: -87.220 bonds (distance) P-C4' energy: -91.074 flat angles C4'-P-C4' energy: -100.640 flat angles P-C4'-P energy: -66.973 tors. eta vs tors. theta energy: -133.096 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1571.284197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.284197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.904449 (E_RNA) where: Base-Base interactions energy: -1112.995 where: short stacking energy: -435.680 Base-Backbone interact. energy: 3.818 local terms energy: -463.726661 where: bonds (distance) C4'-P energy: -73.101 bonds (distance) P-C4' energy: -102.462 flat angles C4'-P-C4' energy: -99.383 flat angles P-C4'-P energy: -63.296 tors. eta vs tors. theta energy: -125.484 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1598.146139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.146139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.539251 (E_RNA) where: Base-Base interactions energy: -1109.938 where: short stacking energy: -455.870 Base-Backbone interact. energy: -2.199 local terms energy: -490.402589 where: bonds (distance) C4'-P energy: -86.863 bonds (distance) P-C4' energy: -85.894 flat angles C4'-P-C4' energy: -105.697 flat angles P-C4'-P energy: -75.870 tors. eta vs tors. theta energy: -136.079 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1440.180192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.180192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.122450 (E_RNA) where: Base-Base interactions energy: -974.511 where: short stacking energy: -406.716 Base-Backbone interact. energy: -3.486 local terms energy: -464.125180 where: bonds (distance) C4'-P energy: -81.133 bonds (distance) P-C4' energy: -95.675 flat angles C4'-P-C4' energy: -103.724 flat angles P-C4'-P energy: -72.468 tors. eta vs tors. theta energy: -111.125 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1381.329128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.329128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.378964 (E_RNA) where: Base-Base interactions energy: -956.929 where: short stacking energy: -390.332 Base-Backbone interact. energy: 3.497 local terms energy: -429.946451 where: bonds (distance) C4'-P energy: -81.399 bonds (distance) P-C4' energy: -77.815 flat angles C4'-P-C4' energy: -103.888 flat angles P-C4'-P energy: -52.680 tors. eta vs tors. theta energy: -114.164 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1339.959006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.959006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.124298 (E_RNA) where: Base-Base interactions energy: -932.517 where: short stacking energy: -358.388 Base-Backbone interact. energy: 3.659 local terms energy: -418.266432 where: bonds (distance) C4'-P energy: -84.707 bonds (distance) P-C4' energy: -95.631 flat angles C4'-P-C4' energy: -82.194 flat angles P-C4'-P energy: -58.295 tors. eta vs tors. theta energy: -97.440 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1213.022985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.022985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.040941 (E_RNA) where: Base-Base interactions energy: -849.642 where: short stacking energy: -323.722 Base-Backbone interact. energy: -1.800 local terms energy: -370.598813 where: bonds (distance) C4'-P energy: -74.338 bonds (distance) P-C4' energy: -80.011 flat angles C4'-P-C4' energy: -81.549 flat angles P-C4'-P energy: -52.475 tors. eta vs tors. theta energy: -82.225 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1866.160325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.160325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.588801 (E_RNA) where: Base-Base interactions energy: -1305.660 where: short stacking energy: -552.280 Base-Backbone interact. energy: 0.552 local terms energy: -567.481565 where: bonds (distance) C4'-P energy: -112.019 bonds (distance) P-C4' energy: -108.100 flat angles C4'-P-C4' energy: -112.156 flat angles P-C4'-P energy: -82.452 tors. eta vs tors. theta energy: -152.755 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1808.186045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.186045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.905072 (E_RNA) where: Base-Base interactions energy: -1256.630 where: short stacking energy: -534.520 Base-Backbone interact. energy: 1.784 local terms energy: -555.058959 where: bonds (distance) C4'-P energy: -93.257 bonds (distance) P-C4' energy: -106.367 flat angles C4'-P-C4' energy: -116.206 flat angles P-C4'-P energy: -84.162 tors. eta vs tors. theta energy: -155.066 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1711.095024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.095024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.986105 (E_RNA) where: Base-Base interactions energy: -1171.240 where: short stacking energy: -488.177 Base-Backbone interact. energy: 0.584 local terms energy: -542.330710 where: bonds (distance) C4'-P energy: -97.148 bonds (distance) P-C4' energy: -113.273 flat angles C4'-P-C4' energy: -107.997 flat angles P-C4'-P energy: -78.466 tors. eta vs tors. theta energy: -145.446 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1676.791725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.791725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.200486 (E_RNA) where: Base-Base interactions energy: -1191.930 where: short stacking energy: -498.429 Base-Backbone interact. energy: -2.833 local terms energy: -484.436902 where: bonds (distance) C4'-P energy: -76.752 bonds (distance) P-C4' energy: -100.377 flat angles C4'-P-C4' energy: -105.730 flat angles P-C4'-P energy: -62.914 tors. eta vs tors. theta energy: -138.663 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1551.176776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.176776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.048655 (E_RNA) where: Base-Base interactions energy: -1090.803 where: short stacking energy: -438.824 Base-Backbone interact. energy: 0.712 local terms energy: -467.957894 where: bonds (distance) C4'-P energy: -86.558 bonds (distance) P-C4' energy: -91.531 flat angles C4'-P-C4' energy: -102.005 flat angles P-C4'-P energy: -65.994 tors. eta vs tors. theta energy: -121.870 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1551.549706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.549706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.238919 (E_RNA) where: Base-Base interactions energy: -1089.877 where: short stacking energy: -444.958 Base-Backbone interact. energy: -0.914 local terms energy: -467.447101 where: bonds (distance) C4'-P energy: -73.999 bonds (distance) P-C4' energy: -93.891 flat angles C4'-P-C4' energy: -105.488 flat angles P-C4'-P energy: -60.169 tors. eta vs tors. theta energy: -133.901 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1482.287182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.287182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.209606 (E_RNA) where: Base-Base interactions energy: -1004.735 where: short stacking energy: -405.964 Base-Backbone interact. energy: -2.928 local terms energy: -477.546479 where: bonds (distance) C4'-P energy: -84.929 bonds (distance) P-C4' energy: -100.652 flat angles C4'-P-C4' energy: -101.288 flat angles P-C4'-P energy: -76.486 tors. eta vs tors. theta energy: -114.191 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1342.628699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.628699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.016612 (E_RNA) where: Base-Base interactions energy: -955.799 where: short stacking energy: -392.952 Base-Backbone interact. energy: -3.597 local terms energy: -384.620966 where: bonds (distance) C4'-P energy: -71.299 bonds (distance) P-C4' energy: -84.145 flat angles C4'-P-C4' energy: -67.576 flat angles P-C4'-P energy: -66.513 tors. eta vs tors. theta energy: -95.088 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1302.716426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.716426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.572725 (E_RNA) where: Base-Base interactions energy: -918.994 where: short stacking energy: -362.720 Base-Backbone interact. energy: 4.469 local terms energy: -397.047607 where: bonds (distance) C4'-P energy: -83.963 bonds (distance) P-C4' energy: -77.827 flat angles C4'-P-C4' energy: -87.917 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -93.184 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1282.759826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.759826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.010597 (E_RNA) where: Base-Base interactions energy: -889.314 where: short stacking energy: -367.127 Base-Backbone interact. energy: 2.680 local terms energy: -407.376870 where: bonds (distance) C4'-P energy: -80.123 bonds (distance) P-C4' energy: -90.780 flat angles C4'-P-C4' energy: -85.980 flat angles P-C4'-P energy: -50.818 tors. eta vs tors. theta energy: -99.675 Dist. restrs. and SS energy: 11.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1871.055374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.055374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.874060 (E_RNA) where: Base-Base interactions energy: -1284.964 where: short stacking energy: -546.454 Base-Backbone interact. energy: -1.455 local terms energy: -593.455062 where: bonds (distance) C4'-P energy: -110.104 bonds (distance) P-C4' energy: -109.901 flat angles C4'-P-C4' energy: -122.564 flat angles P-C4'-P energy: -83.132 tors. eta vs tors. theta energy: -167.754 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1805.735874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.735874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.927016 (E_RNA) where: Base-Base interactions energy: -1255.269 where: short stacking energy: -528.758 Base-Backbone interact. energy: -1.722 local terms energy: -550.936433 where: bonds (distance) C4'-P energy: -100.145 bonds (distance) P-C4' energy: -106.256 flat angles C4'-P-C4' energy: -114.062 flat angles P-C4'-P energy: -75.216 tors. eta vs tors. theta energy: -155.257 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1743.588774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.588774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.680125 (E_RNA) where: Base-Base interactions energy: -1199.548 where: short stacking energy: -496.025 Base-Backbone interact. energy: -2.595 local terms energy: -543.537421 where: bonds (distance) C4'-P energy: -98.944 bonds (distance) P-C4' energy: -106.823 flat angles C4'-P-C4' energy: -114.349 flat angles P-C4'-P energy: -80.590 tors. eta vs tors. theta energy: -142.832 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1659.294224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.294224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.485082 (E_RNA) where: Base-Base interactions energy: -1154.004 where: short stacking energy: -472.246 Base-Backbone interact. energy: 8.365 local terms energy: -514.845700 where: bonds (distance) C4'-P energy: -90.154 bonds (distance) P-C4' energy: -106.951 flat angles C4'-P-C4' energy: -112.960 flat angles P-C4'-P energy: -69.970 tors. eta vs tors. theta energy: -134.811 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1622.506304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.506304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.486294 (E_RNA) where: Base-Base interactions energy: -1130.966 where: short stacking energy: -477.736 Base-Backbone interact. energy: 1.819 local terms energy: -495.339590 where: bonds (distance) C4'-P energy: -95.611 bonds (distance) P-C4' energy: -98.882 flat angles C4'-P-C4' energy: -104.636 flat angles P-C4'-P energy: -64.045 tors. eta vs tors. theta energy: -132.166 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1542.060046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.060046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.298528 (E_RNA) where: Base-Base interactions energy: -1060.683 where: short stacking energy: -447.389 Base-Backbone interact. energy: -2.495 local terms energy: -485.120164 where: bonds (distance) C4'-P energy: -87.302 bonds (distance) P-C4' energy: -98.487 flat angles C4'-P-C4' energy: -113.893 flat angles P-C4'-P energy: -64.099 tors. eta vs tors. theta energy: -121.340 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1432.907538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.907538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.002426 (E_RNA) where: Base-Base interactions energy: -984.494 where: short stacking energy: -375.683 Base-Backbone interact. energy: -1.807 local terms energy: -452.701742 where: bonds (distance) C4'-P energy: -84.240 bonds (distance) P-C4' energy: -95.122 flat angles C4'-P-C4' energy: -95.195 flat angles P-C4'-P energy: -70.765 tors. eta vs tors. theta energy: -107.380 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1412.114311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.114311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.570020 (E_RNA) where: Base-Base interactions energy: -968.803 where: short stacking energy: -391.136 Base-Backbone interact. energy: -0.409 local terms energy: -448.358012 where: bonds (distance) C4'-P energy: -81.359 bonds (distance) P-C4' energy: -90.366 flat angles C4'-P-C4' energy: -98.366 flat angles P-C4'-P energy: -70.395 tors. eta vs tors. theta energy: -107.872 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1312.090169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.090169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.187580 (E_RNA) where: Base-Base interactions energy: -924.442 where: short stacking energy: -366.107 Base-Backbone interact. energy: 1.563 local terms energy: -391.308358 where: bonds (distance) C4'-P energy: -70.456 bonds (distance) P-C4' energy: -90.635 flat angles C4'-P-C4' energy: -99.030 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -86.140 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1268.013769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.013769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.602881 (E_RNA) where: Base-Base interactions energy: -886.808 where: short stacking energy: -356.321 Base-Backbone interact. energy: 9.326 local terms energy: -394.120637 where: bonds (distance) C4'-P energy: -80.692 bonds (distance) P-C4' energy: -88.401 flat angles C4'-P-C4' energy: -92.539 flat angles P-C4'-P energy: -53.221 tors. eta vs tors. theta energy: -79.268 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1871.650649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.650649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.679966 (E_RNA) where: Base-Base interactions energy: -1301.791 where: short stacking energy: -549.493 Base-Backbone interact. energy: -0.929 local terms energy: -576.960030 where: bonds (distance) C4'-P energy: -91.827 bonds (distance) P-C4' energy: -108.377 flat angles C4'-P-C4' energy: -124.112 flat angles P-C4'-P energy: -77.298 tors. eta vs tors. theta energy: -175.347 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1803.134599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.134599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.995496 (E_RNA) where: Base-Base interactions energy: -1250.283 where: short stacking energy: -517.109 Base-Backbone interact. energy: -1.070 local terms energy: -552.641741 where: bonds (distance) C4'-P energy: -105.757 bonds (distance) P-C4' energy: -92.904 flat angles C4'-P-C4' energy: -120.375 flat angles P-C4'-P energy: -73.126 tors. eta vs tors. theta energy: -160.479 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1724.933205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.933205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.883203 (E_RNA) where: Base-Base interactions energy: -1207.969 where: short stacking energy: -469.618 Base-Backbone interact. energy: 0.726 local terms energy: -518.640661 where: bonds (distance) C4'-P energy: -92.276 bonds (distance) P-C4' energy: -96.377 flat angles C4'-P-C4' energy: -114.558 flat angles P-C4'-P energy: -76.524 tors. eta vs tors. theta energy: -138.905 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1656.974264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.974264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.868015 (E_RNA) where: Base-Base interactions energy: -1140.457 where: short stacking energy: -444.801 Base-Backbone interact. energy: 3.606 local terms energy: -522.017092 where: bonds (distance) C4'-P energy: -107.077 bonds (distance) P-C4' energy: -92.577 flat angles C4'-P-C4' energy: -108.628 flat angles P-C4'-P energy: -80.529 tors. eta vs tors. theta energy: -133.207 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1653.417108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.417108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.356153 (E_RNA) where: Base-Base interactions energy: -1160.097 where: short stacking energy: -499.104 Base-Backbone interact. energy: 0.076 local terms energy: -496.335650 where: bonds (distance) C4'-P energy: -93.250 bonds (distance) P-C4' energy: -101.143 flat angles C4'-P-C4' energy: -99.041 flat angles P-C4'-P energy: -66.562 tors. eta vs tors. theta energy: -136.340 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1524.113230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.113230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.238208 (E_RNA) where: Base-Base interactions energy: -1060.579 where: short stacking energy: -446.331 Base-Backbone interact. energy: -0.885 local terms energy: -466.774830 where: bonds (distance) C4'-P energy: -75.485 bonds (distance) P-C4' energy: -93.066 flat angles C4'-P-C4' energy: -105.219 flat angles P-C4'-P energy: -69.787 tors. eta vs tors. theta energy: -123.217 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1407.084777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.084777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.514043 (E_RNA) where: Base-Base interactions energy: -990.311 where: short stacking energy: -400.127 Base-Backbone interact. energy: -2.857 local terms energy: -418.346615 where: bonds (distance) C4'-P energy: -81.953 bonds (distance) P-C4' energy: -83.939 flat angles C4'-P-C4' energy: -88.707 flat angles P-C4'-P energy: -65.085 tors. eta vs tors. theta energy: -98.663 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1393.810050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.810050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.166499 (E_RNA) where: Base-Base interactions energy: -965.645 where: short stacking energy: -406.893 Base-Backbone interact. energy: -3.592 local terms energy: -426.929559 where: bonds (distance) C4'-P energy: -74.616 bonds (distance) P-C4' energy: -94.471 flat angles C4'-P-C4' energy: -100.405 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -115.738 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1304.913554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.913554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.025543 (E_RNA) where: Base-Base interactions energy: -911.379 where: short stacking energy: -371.226 Base-Backbone interact. energy: 0.101 local terms energy: -397.747904 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -78.133 flat angles C4'-P-C4' energy: -106.052 flat angles P-C4'-P energy: -68.249 tors. eta vs tors. theta energy: -89.459 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1223.046289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.046289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.102282 (E_RNA) where: Base-Base interactions energy: -863.294 where: short stacking energy: -326.802 Base-Backbone interact. energy: 2.047 local terms energy: -369.854977 where: bonds (distance) C4'-P energy: -71.103 bonds (distance) P-C4' energy: -84.469 flat angles C4'-P-C4' energy: -80.538 flat angles P-C4'-P energy: -56.832 tors. eta vs tors. theta energy: -76.913 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1861.403534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.403534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.656904 (E_RNA) where: Base-Base interactions energy: -1307.117 where: short stacking energy: -537.845 Base-Backbone interact. energy: 0.336 local terms energy: -562.875311 where: bonds (distance) C4'-P energy: -105.085 bonds (distance) P-C4' energy: -92.461 flat angles C4'-P-C4' energy: -128.639 flat angles P-C4'-P energy: -81.231 tors. eta vs tors. theta energy: -155.460 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1810.537410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.537410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.131727 (E_RNA) where: Base-Base interactions energy: -1255.161 where: short stacking energy: -525.309 Base-Backbone interact. energy: 0.439 local terms energy: -557.410292 where: bonds (distance) C4'-P energy: -102.180 bonds (distance) P-C4' energy: -101.923 flat angles C4'-P-C4' energy: -123.190 flat angles P-C4'-P energy: -72.702 tors. eta vs tors. theta energy: -157.416 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1714.260493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.260493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.089876 (E_RNA) where: Base-Base interactions energy: -1188.073 where: short stacking energy: -466.833 Base-Backbone interact. energy: -0.232 local terms energy: -526.784707 where: bonds (distance) C4'-P energy: -90.023 bonds (distance) P-C4' energy: -102.569 flat angles C4'-P-C4' energy: -116.993 flat angles P-C4'-P energy: -83.294 tors. eta vs tors. theta energy: -133.906 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1684.698812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.698812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.865598 (E_RNA) where: Base-Base interactions energy: -1177.545 where: short stacking energy: -468.381 Base-Backbone interact. energy: -2.712 local terms energy: -505.608348 where: bonds (distance) C4'-P energy: -93.334 bonds (distance) P-C4' energy: -92.265 flat angles C4'-P-C4' energy: -106.133 flat angles P-C4'-P energy: -85.511 tors. eta vs tors. theta energy: -128.366 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1585.732010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.732010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.000875 (E_RNA) where: Base-Base interactions energy: -1084.143 where: short stacking energy: -422.094 Base-Backbone interact. energy: -1.874 local terms energy: -501.984271 where: bonds (distance) C4'-P energy: -96.900 bonds (distance) P-C4' energy: -100.316 flat angles C4'-P-C4' energy: -112.304 flat angles P-C4'-P energy: -70.915 tors. eta vs tors. theta energy: -121.549 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1523.140268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.140268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.734881 (E_RNA) where: Base-Base interactions energy: -1075.833 where: short stacking energy: -436.578 Base-Backbone interact. energy: 0.036 local terms energy: -452.938032 where: bonds (distance) C4'-P energy: -86.433 bonds (distance) P-C4' energy: -93.357 flat angles C4'-P-C4' energy: -92.328 flat angles P-C4'-P energy: -60.160 tors. eta vs tors. theta energy: -120.660 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1382.202212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.202212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.196845 (E_RNA) where: Base-Base interactions energy: -967.487 where: short stacking energy: -389.687 Base-Backbone interact. energy: 1.090 local terms energy: -420.800108 where: bonds (distance) C4'-P energy: -80.513 bonds (distance) P-C4' energy: -89.435 flat angles C4'-P-C4' energy: -90.991 flat angles P-C4'-P energy: -62.086 tors. eta vs tors. theta energy: -97.775 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1397.950625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.950625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.045861 (E_RNA) where: Base-Base interactions energy: -1003.151 where: short stacking energy: -396.364 Base-Backbone interact. energy: -1.424 local terms energy: -396.470686 where: bonds (distance) C4'-P energy: -83.763 bonds (distance) P-C4' energy: -70.965 flat angles C4'-P-C4' energy: -88.921 flat angles P-C4'-P energy: -63.259 tors. eta vs tors. theta energy: -89.564 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1287.236991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.236991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.916917 (E_RNA) where: Base-Base interactions energy: -879.207 where: short stacking energy: -339.690 Base-Backbone interact. energy: -2.840 local terms energy: -406.869758 where: bonds (distance) C4'-P energy: -81.542 bonds (distance) P-C4' energy: -93.270 flat angles C4'-P-C4' energy: -88.429 flat angles P-C4'-P energy: -55.420 tors. eta vs tors. theta energy: -88.209 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1237.361334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.361334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.628949 (E_RNA) where: Base-Base interactions energy: -882.108 where: short stacking energy: -333.100 Base-Backbone interact. energy: -1.139 local terms energy: -360.381968 where: bonds (distance) C4'-P energy: -73.713 bonds (distance) P-C4' energy: -89.087 flat angles C4'-P-C4' energy: -81.730 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -71.257 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1866.616216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.616216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.420248 (E_RNA) where: Base-Base interactions energy: -1308.071 where: short stacking energy: -549.178 Base-Backbone interact. energy: -0.656 local terms energy: -565.693005 where: bonds (distance) C4'-P energy: -112.002 bonds (distance) P-C4' energy: -100.455 flat angles C4'-P-C4' energy: -119.660 flat angles P-C4'-P energy: -85.097 tors. eta vs tors. theta energy: -148.478 Dist. restrs. and SS energy: 7.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1821.875991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.875991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.510218 (E_RNA) where: Base-Base interactions energy: -1263.922 where: short stacking energy: -510.683 Base-Backbone interact. energy: 0.320 local terms energy: -560.908338 where: bonds (distance) C4'-P energy: -101.578 bonds (distance) P-C4' energy: -103.649 flat angles C4'-P-C4' energy: -117.437 flat angles P-C4'-P energy: -83.816 tors. eta vs tors. theta energy: -154.428 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1740.519433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.519433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.046159 (E_RNA) where: Base-Base interactions energy: -1224.917 where: short stacking energy: -489.007 Base-Backbone interact. energy: -2.982 local terms energy: -514.147224 where: bonds (distance) C4'-P energy: -99.444 bonds (distance) P-C4' energy: -92.753 flat angles C4'-P-C4' energy: -112.143 flat angles P-C4'-P energy: -72.870 tors. eta vs tors. theta energy: -136.938 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1692.609033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.609033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.995325 (E_RNA) where: Base-Base interactions energy: -1163.825 where: short stacking energy: -489.437 Base-Backbone interact. energy: -2.228 local terms energy: -527.942392 where: bonds (distance) C4'-P energy: -94.195 bonds (distance) P-C4' energy: -104.705 flat angles C4'-P-C4' energy: -113.719 flat angles P-C4'-P energy: -79.701 tors. eta vs tors. theta energy: -135.623 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1599.741613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.741613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.176679 (E_RNA) where: Base-Base interactions energy: -1106.674 where: short stacking energy: -466.765 Base-Backbone interact. energy: -0.465 local terms energy: -496.037221 where: bonds (distance) C4'-P energy: -97.682 bonds (distance) P-C4' energy: -90.249 flat angles C4'-P-C4' energy: -103.990 flat angles P-C4'-P energy: -60.160 tors. eta vs tors. theta energy: -143.956 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1535.367376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.367376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.223970 (E_RNA) where: Base-Base interactions energy: -1068.549 where: short stacking energy: -450.731 Base-Backbone interact. energy: -1.740 local terms energy: -471.935277 where: bonds (distance) C4'-P energy: -83.252 bonds (distance) P-C4' energy: -82.710 flat angles C4'-P-C4' energy: -112.324 flat angles P-C4'-P energy: -59.804 tors. eta vs tors. theta energy: -133.846 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1394.323111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.323111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.961585 (E_RNA) where: Base-Base interactions energy: -977.506 where: short stacking energy: -399.202 Base-Backbone interact. energy: -0.141 local terms energy: -422.314829 where: bonds (distance) C4'-P energy: -91.227 bonds (distance) P-C4' energy: -80.273 flat angles C4'-P-C4' energy: -96.972 flat angles P-C4'-P energy: -58.548 tors. eta vs tors. theta energy: -95.294 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1384.982262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.982262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.551383 (E_RNA) where: Base-Base interactions energy: -953.524 where: short stacking energy: -404.067 Base-Backbone interact. energy: -1.648 local terms energy: -435.378942 where: bonds (distance) C4'-P energy: -69.949 bonds (distance) P-C4' energy: -86.126 flat angles C4'-P-C4' energy: -102.110 flat angles P-C4'-P energy: -71.979 tors. eta vs tors. theta energy: -105.216 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1311.571554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.571554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.140942 (E_RNA) where: Base-Base interactions energy: -954.851 where: short stacking energy: -374.136 Base-Backbone interact. energy: 0.742 local terms energy: -360.032125 where: bonds (distance) C4'-P energy: -75.000 bonds (distance) P-C4' energy: -87.593 flat angles C4'-P-C4' energy: -87.349 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -92.512 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1244.645108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.645108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.661804 (E_RNA) where: Base-Base interactions energy: -865.270 where: short stacking energy: -347.821 Base-Backbone interact. energy: -2.141 local terms energy: -384.250710 where: bonds (distance) C4'-P energy: -88.580 bonds (distance) P-C4' energy: -79.450 flat angles C4'-P-C4' energy: -79.723 flat angles P-C4'-P energy: -53.649 tors. eta vs tors. theta energy: -82.849 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1872.845681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.845681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.808332 (E_RNA) where: Base-Base interactions energy: -1339.039 where: short stacking energy: -557.242 Base-Backbone interact. energy: -2.159 local terms energy: -539.609745 where: bonds (distance) C4'-P energy: -92.728 bonds (distance) P-C4' energy: -95.009 flat angles C4'-P-C4' energy: -117.646 flat angles P-C4'-P energy: -77.677 tors. eta vs tors. theta energy: -156.550 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1837.677306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.677306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.285837 (E_RNA) where: Base-Base interactions energy: -1258.827 where: short stacking energy: -539.500 Base-Backbone interact. energy: 0.663 local terms energy: -581.121688 where: bonds (distance) C4'-P energy: -114.052 bonds (distance) P-C4' energy: -116.380 flat angles C4'-P-C4' energy: -119.482 flat angles P-C4'-P energy: -69.266 tors. eta vs tors. theta energy: -161.942 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1718.110267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.110267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.894790 (E_RNA) where: Base-Base interactions energy: -1198.743 where: short stacking energy: -490.892 Base-Backbone interact. energy: -2.126 local terms energy: -518.026051 where: bonds (distance) C4'-P energy: -101.540 bonds (distance) P-C4' energy: -97.085 flat angles C4'-P-C4' energy: -109.634 flat angles P-C4'-P energy: -73.212 tors. eta vs tors. theta energy: -136.555 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1695.494239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.494239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.084091 (E_RNA) where: Base-Base interactions energy: -1175.636 where: short stacking energy: -466.627 Base-Backbone interact. energy: -2.096 local terms energy: -518.352741 where: bonds (distance) C4'-P energy: -92.394 bonds (distance) P-C4' energy: -102.497 flat angles C4'-P-C4' energy: -109.677 flat angles P-C4'-P energy: -74.029 tors. eta vs tors. theta energy: -139.756 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1593.325060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.325060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.464299 (E_RNA) where: Base-Base interactions energy: -1089.990 where: short stacking energy: -444.026 Base-Backbone interact. energy: 1.340 local terms energy: -507.814043 where: bonds (distance) C4'-P energy: -103.170 bonds (distance) P-C4' energy: -100.570 flat angles C4'-P-C4' energy: -96.683 flat angles P-C4'-P energy: -68.016 tors. eta vs tors. theta energy: -139.375 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1548.070544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.070544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.412287 (E_RNA) where: Base-Base interactions energy: -1088.982 where: short stacking energy: -457.116 Base-Backbone interact. energy: 1.913 local terms energy: -465.343670 where: bonds (distance) C4'-P energy: -78.431 bonds (distance) P-C4' energy: -93.344 flat angles C4'-P-C4' energy: -101.045 flat angles P-C4'-P energy: -66.198 tors. eta vs tors. theta energy: -126.326 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1433.397853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.397853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.286446 (E_RNA) where: Base-Base interactions energy: -993.760 where: short stacking energy: -401.235 Base-Backbone interact. energy: -1.746 local terms energy: -441.780775 where: bonds (distance) C4'-P energy: -86.492 bonds (distance) P-C4' energy: -72.544 flat angles C4'-P-C4' energy: -103.088 flat angles P-C4'-P energy: -57.204 tors. eta vs tors. theta energy: -122.453 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1441.652623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.652623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.611135 (E_RNA) where: Base-Base interactions energy: -973.525 where: short stacking energy: -400.442 Base-Backbone interact. energy: -2.827 local terms energy: -472.258925 where: bonds (distance) C4'-P energy: -77.435 bonds (distance) P-C4' energy: -99.776 flat angles C4'-P-C4' energy: -111.859 flat angles P-C4'-P energy: -68.943 tors. eta vs tors. theta energy: -114.246 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1291.832359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.832359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.313563 (E_RNA) where: Base-Base interactions energy: -900.386 where: short stacking energy: -354.975 Base-Backbone interact. energy: -0.751 local terms energy: -397.176085 where: bonds (distance) C4'-P energy: -78.031 bonds (distance) P-C4' energy: -73.907 flat angles C4'-P-C4' energy: -88.695 flat angles P-C4'-P energy: -64.650 tors. eta vs tors. theta energy: -91.894 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1224.665936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.665936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.072169 (E_RNA) where: Base-Base interactions energy: -840.295 where: short stacking energy: -327.044 Base-Backbone interact. energy: -1.924 local terms energy: -390.852933 where: bonds (distance) C4'-P energy: -86.849 bonds (distance) P-C4' energy: -107.188 flat angles C4'-P-C4' energy: -92.143 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -63.789 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1855.896097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.896097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.750970 (E_RNA) where: Base-Base interactions energy: -1300.816 where: short stacking energy: -548.682 Base-Backbone interact. energy: -2.718 local terms energy: -553.217662 where: bonds (distance) C4'-P energy: -109.359 bonds (distance) P-C4' energy: -100.078 flat angles C4'-P-C4' energy: -116.439 flat angles P-C4'-P energy: -70.042 tors. eta vs tors. theta energy: -157.300 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1811.005462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.005462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.901757 (E_RNA) where: Base-Base interactions energy: -1269.026 where: short stacking energy: -521.377 Base-Backbone interact. energy: -1.705 local terms energy: -548.170253 where: bonds (distance) C4'-P energy: -98.433 bonds (distance) P-C4' energy: -103.567 flat angles C4'-P-C4' energy: -113.515 flat angles P-C4'-P energy: -75.327 tors. eta vs tors. theta energy: -157.328 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1700.989743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.989743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.464799 (E_RNA) where: Base-Base interactions energy: -1204.079 where: short stacking energy: -494.103 Base-Backbone interact. energy: -1.441 local terms energy: -496.944724 where: bonds (distance) C4'-P energy: -93.357 bonds (distance) P-C4' energy: -92.374 flat angles C4'-P-C4' energy: -110.279 flat angles P-C4'-P energy: -62.258 tors. eta vs tors. theta energy: -138.677 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1708.514571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.514571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.027419 (E_RNA) where: Base-Base interactions energy: -1199.593 where: short stacking energy: -478.144 Base-Backbone interact. energy: -0.580 local terms energy: -509.853905 where: bonds (distance) C4'-P energy: -93.130 bonds (distance) P-C4' energy: -102.273 flat angles C4'-P-C4' energy: -109.485 flat angles P-C4'-P energy: -60.733 tors. eta vs tors. theta energy: -144.233 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1585.958963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.958963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.174434 (E_RNA) where: Base-Base interactions energy: -1103.120 where: short stacking energy: -443.643 Base-Backbone interact. energy: 2.921 local terms energy: -490.974611 where: bonds (distance) C4'-P energy: -87.842 bonds (distance) P-C4' energy: -93.087 flat angles C4'-P-C4' energy: -103.121 flat angles P-C4'-P energy: -69.853 tors. eta vs tors. theta energy: -137.073 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1514.040535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.040535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.310557 (E_RNA) where: Base-Base interactions energy: -1061.824 where: short stacking energy: -449.506 Base-Backbone interact. energy: -3.028 local terms energy: -455.458862 where: bonds (distance) C4'-P energy: -87.158 bonds (distance) P-C4' energy: -86.264 flat angles C4'-P-C4' energy: -84.612 flat angles P-C4'-P energy: -64.195 tors. eta vs tors. theta energy: -133.229 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1375.585772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.585772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.138489 (E_RNA) where: Base-Base interactions energy: -958.912 where: short stacking energy: -392.066 Base-Backbone interact. energy: 0.495 local terms energy: -421.720869 where: bonds (distance) C4'-P energy: -77.707 bonds (distance) P-C4' energy: -82.729 flat angles C4'-P-C4' energy: -95.498 flat angles P-C4'-P energy: -52.361 tors. eta vs tors. theta energy: -113.426 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1374.753912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.753912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.128800 (E_RNA) where: Base-Base interactions energy: -961.685 where: short stacking energy: -397.460 Base-Backbone interact. energy: -3.173 local terms energy: -417.270753 where: bonds (distance) C4'-P energy: -74.901 bonds (distance) P-C4' energy: -97.797 flat angles C4'-P-C4' energy: -93.601 flat angles P-C4'-P energy: -59.915 tors. eta vs tors. theta energy: -91.057 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1262.157248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.157248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.942272 (E_RNA) where: Base-Base interactions energy: -892.988 where: short stacking energy: -350.789 Base-Backbone interact. energy: -2.659 local terms energy: -373.295011 where: bonds (distance) C4'-P energy: -73.686 bonds (distance) P-C4' energy: -82.423 flat angles C4'-P-C4' energy: -77.026 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -85.866 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1325.920247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.920247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.950540 (E_RNA) where: Base-Base interactions energy: -911.833 where: short stacking energy: -352.799 Base-Backbone interact. energy: -3.720 local terms energy: -416.397853 where: bonds (distance) C4'-P energy: -80.519 bonds (distance) P-C4' energy: -90.990 flat angles C4'-P-C4' energy: -98.254 flat angles P-C4'-P energy: -52.531 tors. eta vs tors. theta energy: -94.103 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1893.190704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.190704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.897494 (E_RNA) where: Base-Base interactions energy: -1306.770 where: short stacking energy: -556.230 Base-Backbone interact. energy: -2.129 local terms energy: -584.998544 where: bonds (distance) C4'-P energy: -112.855 bonds (distance) P-C4' energy: -107.009 flat angles C4'-P-C4' energy: -122.433 flat angles P-C4'-P energy: -81.103 tors. eta vs tors. theta energy: -161.599 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1807.595642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.595642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.145439 (E_RNA) where: Base-Base interactions energy: -1275.512 where: short stacking energy: -525.278 Base-Backbone interact. energy: -1.348 local terms energy: -537.285656 where: bonds (distance) C4'-P energy: -102.837 bonds (distance) P-C4' energy: -103.315 flat angles C4'-P-C4' energy: -96.602 flat angles P-C4'-P energy: -84.235 tors. eta vs tors. theta energy: -150.296 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1681.851444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.851444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.712135 (E_RNA) where: Base-Base interactions energy: -1174.490 where: short stacking energy: -507.182 Base-Backbone interact. energy: 1.876 local terms energy: -511.098785 where: bonds (distance) C4'-P energy: -103.316 bonds (distance) P-C4' energy: -105.761 flat angles C4'-P-C4' energy: -96.147 flat angles P-C4'-P energy: -68.683 tors. eta vs tors. theta energy: -137.191 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1703.012132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.012132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.714228 (E_RNA) where: Base-Base interactions energy: -1190.108 where: short stacking energy: -488.625 Base-Backbone interact. energy: 3.344 local terms energy: -517.949775 where: bonds (distance) C4'-P energy: -98.123 bonds (distance) P-C4' energy: -97.536 flat angles C4'-P-C4' energy: -105.621 flat angles P-C4'-P energy: -72.516 tors. eta vs tors. theta energy: -144.153 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1553.403025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.403025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.758514 (E_RNA) where: Base-Base interactions energy: -1097.624 where: short stacking energy: -463.752 Base-Backbone interact. energy: 0.937 local terms energy: -458.071438 where: bonds (distance) C4'-P energy: -94.463 bonds (distance) P-C4' energy: -93.812 flat angles C4'-P-C4' energy: -91.390 flat angles P-C4'-P energy: -64.830 tors. eta vs tors. theta energy: -113.577 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1521.181487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.181487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.695174 (E_RNA) where: Base-Base interactions energy: -1052.333 where: short stacking energy: -424.977 Base-Backbone interact. energy: -0.896 local terms energy: -474.467063 where: bonds (distance) C4'-P energy: -94.046 bonds (distance) P-C4' energy: -92.646 flat angles C4'-P-C4' energy: -111.276 flat angles P-C4'-P energy: -59.101 tors. eta vs tors. theta energy: -117.397 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1406.911719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.911719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.795587 (E_RNA) where: Base-Base interactions energy: -946.475 where: short stacking energy: -404.931 Base-Backbone interact. energy: 0.002 local terms energy: -467.322443 where: bonds (distance) C4'-P energy: -102.510 bonds (distance) P-C4' energy: -89.853 flat angles C4'-P-C4' energy: -95.282 flat angles P-C4'-P energy: -69.798 tors. eta vs tors. theta energy: -109.880 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1390.820016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.820016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.381697 (E_RNA) where: Base-Base interactions energy: -976.593 where: short stacking energy: -402.989 Base-Backbone interact. energy: 1.260 local terms energy: -424.048616 where: bonds (distance) C4'-P energy: -69.316 bonds (distance) P-C4' energy: -88.652 flat angles C4'-P-C4' energy: -101.400 flat angles P-C4'-P energy: -60.077 tors. eta vs tors. theta energy: -104.603 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1279.983412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.983412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.490893 (E_RNA) where: Base-Base interactions energy: -882.989 where: short stacking energy: -354.154 Base-Backbone interact. energy: -4.803 local terms energy: -398.698517 where: bonds (distance) C4'-P energy: -68.305 bonds (distance) P-C4' energy: -97.023 flat angles C4'-P-C4' energy: -94.521 flat angles P-C4'-P energy: -51.774 tors. eta vs tors. theta energy: -87.076 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1226.972914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.972914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.616207 (E_RNA) where: Base-Base interactions energy: -891.901 where: short stacking energy: -324.049 Base-Backbone interact. energy: -1.477 local terms energy: -341.238015 where: bonds (distance) C4'-P energy: -77.207 bonds (distance) P-C4' energy: -69.810 flat angles C4'-P-C4' energy: -75.325 flat angles P-C4'-P energy: -48.197 tors. eta vs tors. theta energy: -70.699 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1868.972542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.972542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.372229 (E_RNA) where: Base-Base interactions energy: -1332.671 where: short stacking energy: -541.296 Base-Backbone interact. energy: 4.381 local terms energy: -548.081982 where: bonds (distance) C4'-P energy: -103.713 bonds (distance) P-C4' energy: -95.854 flat angles C4'-P-C4' energy: -111.414 flat angles P-C4'-P energy: -89.529 tors. eta vs tors. theta energy: -147.572 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1840.638949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.638949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.831974 (E_RNA) where: Base-Base interactions energy: -1283.150 where: short stacking energy: -541.517 Base-Backbone interact. energy: -0.339 local terms energy: -558.342850 where: bonds (distance) C4'-P energy: -103.318 bonds (distance) P-C4' energy: -100.173 flat angles C4'-P-C4' energy: -115.327 flat angles P-C4'-P energy: -75.304 tors. eta vs tors. theta energy: -164.220 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1706.030929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.030929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.228032 (E_RNA) where: Base-Base interactions energy: -1169.883 where: short stacking energy: -455.063 Base-Backbone interact. energy: 2.011 local terms energy: -539.356369 where: bonds (distance) C4'-P energy: -93.254 bonds (distance) P-C4' energy: -119.919 flat angles C4'-P-C4' energy: -112.222 flat angles P-C4'-P energy: -76.225 tors. eta vs tors. theta energy: -137.736 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1662.587945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.587945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.195756 (E_RNA) where: Base-Base interactions energy: -1154.006 where: short stacking energy: -472.034 Base-Backbone interact. energy: -2.286 local terms energy: -507.903891 where: bonds (distance) C4'-P energy: -92.654 bonds (distance) P-C4' energy: -104.192 flat angles C4'-P-C4' energy: -114.886 flat angles P-C4'-P energy: -72.349 tors. eta vs tors. theta energy: -123.822 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1583.002905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.002905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.289975 (E_RNA) where: Base-Base interactions energy: -1120.523 where: short stacking energy: -465.020 Base-Backbone interact. energy: 1.405 local terms energy: -469.172214 where: bonds (distance) C4'-P energy: -87.325 bonds (distance) P-C4' energy: -88.854 flat angles C4'-P-C4' energy: -100.924 flat angles P-C4'-P energy: -70.330 tors. eta vs tors. theta energy: -121.740 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1533.531684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.531684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.554409 (E_RNA) where: Base-Base interactions energy: -1054.606 where: short stacking energy: -434.292 Base-Backbone interact. energy: -1.127 local terms energy: -483.821383 where: bonds (distance) C4'-P energy: -86.305 bonds (distance) P-C4' energy: -94.809 flat angles C4'-P-C4' energy: -107.673 flat angles P-C4'-P energy: -73.253 tors. eta vs tors. theta energy: -121.781 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1459.076081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.076081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.830542 (E_RNA) where: Base-Base interactions energy: -1008.408 where: short stacking energy: -425.603 Base-Backbone interact. energy: 2.332 local terms energy: -456.754166 where: bonds (distance) C4'-P energy: -90.912 bonds (distance) P-C4' energy: -80.538 flat angles C4'-P-C4' energy: -103.146 flat angles P-C4'-P energy: -67.585 tors. eta vs tors. theta energy: -114.573 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1379.736904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.736904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.881002 (E_RNA) where: Base-Base interactions energy: -935.836 where: short stacking energy: -400.004 Base-Backbone interact. energy: -2.629 local terms energy: -447.416071 where: bonds (distance) C4'-P energy: -91.239 bonds (distance) P-C4' energy: -101.521 flat angles C4'-P-C4' energy: -92.386 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -112.682 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1258.996583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.996583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.137531 (E_RNA) where: Base-Base interactions energy: -862.779 where: short stacking energy: -327.097 Base-Backbone interact. energy: 1.739 local terms energy: -404.096965 where: bonds (distance) C4'-P energy: -88.363 bonds (distance) P-C4' energy: -80.976 flat angles C4'-P-C4' energy: -98.176 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -82.694 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1228.145822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.145822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.083476 (E_RNA) where: Base-Base interactions energy: -857.033 where: short stacking energy: -329.063 Base-Backbone interact. energy: -4.761 local terms energy: -368.289250 where: bonds (distance) C4'-P energy: -65.763 bonds (distance) P-C4' energy: -89.252 flat angles C4'-P-C4' energy: -82.988 flat angles P-C4'-P energy: -53.090 tors. eta vs tors. theta energy: -77.197 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1863.236881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.236881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.710168 (E_RNA) where: Base-Base interactions energy: -1295.127 where: short stacking energy: -538.866 Base-Backbone interact. energy: 2.252 local terms energy: -576.835175 where: bonds (distance) C4'-P energy: -105.191 bonds (distance) P-C4' energy: -101.251 flat angles C4'-P-C4' energy: -119.437 flat angles P-C4'-P energy: -83.618 tors. eta vs tors. theta energy: -167.338 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1820.776147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.776147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.150808 (E_RNA) where: Base-Base interactions energy: -1261.632 where: short stacking energy: -521.366 Base-Backbone interact. energy: -0.759 local terms energy: -559.760299 where: bonds (distance) C4'-P energy: -101.726 bonds (distance) P-C4' energy: -92.374 flat angles C4'-P-C4' energy: -118.713 flat angles P-C4'-P energy: -86.368 tors. eta vs tors. theta energy: -160.580 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1734.319645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.319645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.442895 (E_RNA) where: Base-Base interactions energy: -1200.874 where: short stacking energy: -498.359 Base-Backbone interact. energy: -2.671 local terms energy: -532.898340 where: bonds (distance) C4'-P energy: -91.192 bonds (distance) P-C4' energy: -97.596 flat angles C4'-P-C4' energy: -123.497 flat angles P-C4'-P energy: -76.151 tors. eta vs tors. theta energy: -144.462 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1687.073343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.073343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.386390 (E_RNA) where: Base-Base interactions energy: -1180.559 where: short stacking energy: -506.239 Base-Backbone interact. energy: 2.805 local terms energy: -510.632068 where: bonds (distance) C4'-P energy: -92.703 bonds (distance) P-C4' energy: -100.296 flat angles C4'-P-C4' energy: -98.989 flat angles P-C4'-P energy: -72.307 tors. eta vs tors. theta energy: -146.337 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1564.804420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.804420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.461736 (E_RNA) where: Base-Base interactions energy: -1066.798 where: short stacking energy: -446.519 Base-Backbone interact. energy: -1.629 local terms energy: -504.034223 where: bonds (distance) C4'-P energy: -101.413 bonds (distance) P-C4' energy: -100.991 flat angles C4'-P-C4' energy: -106.096 flat angles P-C4'-P energy: -73.873 tors. eta vs tors. theta energy: -121.662 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1552.099208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.099208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.540126 (E_RNA) where: Base-Base interactions energy: -1092.907 where: short stacking energy: -454.443 Base-Backbone interact. energy: 2.535 local terms energy: -463.168600 where: bonds (distance) C4'-P energy: -97.230 bonds (distance) P-C4' energy: -90.317 flat angles C4'-P-C4' energy: -101.516 flat angles P-C4'-P energy: -53.196 tors. eta vs tors. theta energy: -120.910 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1463.077499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.077499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.238649 (E_RNA) where: Base-Base interactions energy: -999.912 where: short stacking energy: -407.457 Base-Backbone interact. energy: -1.652 local terms energy: -464.674905 where: bonds (distance) C4'-P energy: -94.009 bonds (distance) P-C4' energy: -93.474 flat angles C4'-P-C4' energy: -98.773 flat angles P-C4'-P energy: -64.669 tors. eta vs tors. theta energy: -113.749 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1379.391329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.391329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.581746 (E_RNA) where: Base-Base interactions energy: -955.211 where: short stacking energy: -378.463 Base-Backbone interact. energy: -0.360 local terms energy: -428.010444 where: bonds (distance) C4'-P energy: -76.871 bonds (distance) P-C4' energy: -89.887 flat angles C4'-P-C4' energy: -98.066 flat angles P-C4'-P energy: -58.981 tors. eta vs tors. theta energy: -104.205 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1295.226050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.226050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.246719 (E_RNA) where: Base-Base interactions energy: -915.402 where: short stacking energy: -334.619 Base-Backbone interact. energy: -2.402 local terms energy: -383.443047 where: bonds (distance) C4'-P energy: -78.310 bonds (distance) P-C4' energy: -86.337 flat angles C4'-P-C4' energy: -89.132 flat angles P-C4'-P energy: -58.663 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1288.024498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.024498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.798396 (E_RNA) where: Base-Base interactions energy: -907.827 where: short stacking energy: -376.204 Base-Backbone interact. energy: -1.020 local terms energy: -381.951056 where: bonds (distance) C4'-P energy: -74.145 bonds (distance) P-C4' energy: -73.193 flat angles C4'-P-C4' energy: -81.707 flat angles P-C4'-P energy: -46.137 tors. eta vs tors. theta energy: -106.769 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1878.930851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.930851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.097988 (E_RNA) where: Base-Base interactions energy: -1309.948 where: short stacking energy: -545.946 Base-Backbone interact. energy: -0.489 local terms energy: -574.660642 where: bonds (distance) C4'-P energy: -111.811 bonds (distance) P-C4' energy: -93.360 flat angles C4'-P-C4' energy: -122.571 flat angles P-C4'-P energy: -80.880 tors. eta vs tors. theta energy: -166.038 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1841.612113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.612113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.613636 (E_RNA) where: Base-Base interactions energy: -1276.389 where: short stacking energy: -542.322 Base-Backbone interact. energy: -0.807 local terms energy: -565.417514 where: bonds (distance) C4'-P energy: -97.453 bonds (distance) P-C4' energy: -103.905 flat angles C4'-P-C4' energy: -120.657 flat angles P-C4'-P energy: -83.688 tors. eta vs tors. theta energy: -159.714 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1720.130947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.130947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.532331 (E_RNA) where: Base-Base interactions energy: -1218.708 where: short stacking energy: -480.684 Base-Backbone interact. energy: -2.257 local terms energy: -499.567136 where: bonds (distance) C4'-P energy: -83.916 bonds (distance) P-C4' energy: -93.143 flat angles C4'-P-C4' energy: -115.015 flat angles P-C4'-P energy: -76.312 tors. eta vs tors. theta energy: -131.180 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1698.948733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.948733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.085572 (E_RNA) where: Base-Base interactions energy: -1203.314 where: short stacking energy: -483.306 Base-Backbone interact. energy: -3.192 local terms energy: -493.579994 where: bonds (distance) C4'-P energy: -90.608 bonds (distance) P-C4' energy: -99.175 flat angles C4'-P-C4' energy: -96.113 flat angles P-C4'-P energy: -63.223 tors. eta vs tors. theta energy: -144.461 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1592.806278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.806278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.145847 (E_RNA) where: Base-Base interactions energy: -1124.596 where: short stacking energy: -464.618 Base-Backbone interact. energy: 0.488 local terms energy: -474.037737 where: bonds (distance) C4'-P energy: -90.310 bonds (distance) P-C4' energy: -77.254 flat angles C4'-P-C4' energy: -105.796 flat angles P-C4'-P energy: -69.708 tors. eta vs tors. theta energy: -130.970 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1563.822429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.822429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.991618 (E_RNA) where: Base-Base interactions energy: -1099.869 where: short stacking energy: -448.050 Base-Backbone interact. energy: 2.338 local terms energy: -470.460752 where: bonds (distance) C4'-P energy: -82.163 bonds (distance) P-C4' energy: -92.223 flat angles C4'-P-C4' energy: -106.328 flat angles P-C4'-P energy: -65.554 tors. eta vs tors. theta energy: -124.193 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1458.040732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.040732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.043861 (E_RNA) where: Base-Base interactions energy: -1017.041 where: short stacking energy: -397.907 Base-Backbone interact. energy: -2.506 local terms energy: -440.496916 where: bonds (distance) C4'-P energy: -82.024 bonds (distance) P-C4' energy: -91.416 flat angles C4'-P-C4' energy: -98.807 flat angles P-C4'-P energy: -56.748 tors. eta vs tors. theta energy: -111.502 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1383.731241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.731241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.503328 (E_RNA) where: Base-Base interactions energy: -950.629 where: short stacking energy: -377.843 Base-Backbone interact. energy: -4.492 local terms energy: -433.382943 where: bonds (distance) C4'-P energy: -72.702 bonds (distance) P-C4' energy: -85.113 flat angles C4'-P-C4' energy: -97.832 flat angles P-C4'-P energy: -71.210 tors. eta vs tors. theta energy: -106.526 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1250.777121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.777121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.196943 (E_RNA) where: Base-Base interactions energy: -868.303 where: short stacking energy: -334.192 Base-Backbone interact. energy: 0.577 local terms energy: -390.471448 where: bonds (distance) C4'-P energy: -68.340 bonds (distance) P-C4' energy: -84.989 flat angles C4'-P-C4' energy: -99.143 flat angles P-C4'-P energy: -58.595 tors. eta vs tors. theta energy: -79.404 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1247.861502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.861502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.449186 (E_RNA) where: Base-Base interactions energy: -875.323 where: short stacking energy: -363.363 Base-Backbone interact. energy: 4.007 local terms energy: -380.132916 where: bonds (distance) C4'-P energy: -85.139 bonds (distance) P-C4' energy: -79.901 flat angles C4'-P-C4' energy: -75.396 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -90.277 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1832.153298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.153298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.184549 (E_RNA) where: Base-Base interactions energy: -1281.992 where: short stacking energy: -535.504 Base-Backbone interact. energy: -2.165 local terms energy: -555.027800 where: bonds (distance) C4'-P energy: -99.536 bonds (distance) P-C4' energy: -99.910 flat angles C4'-P-C4' energy: -121.308 flat angles P-C4'-P energy: -82.709 tors. eta vs tors. theta energy: -151.565 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1829.029478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.029478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.864050 (E_RNA) where: Base-Base interactions energy: -1274.752 where: short stacking energy: -541.256 Base-Backbone interact. energy: 0.491 local terms energy: -556.603679 where: bonds (distance) C4'-P energy: -112.681 bonds (distance) P-C4' energy: -87.706 flat angles C4'-P-C4' energy: -117.665 flat angles P-C4'-P energy: -79.662 tors. eta vs tors. theta energy: -158.890 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1753.238875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.238875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.434434 (E_RNA) where: Base-Base interactions energy: -1233.346 where: short stacking energy: -512.925 Base-Backbone interact. energy: 0.119 local terms energy: -522.207073 where: bonds (distance) C4'-P energy: -93.941 bonds (distance) P-C4' energy: -104.500 flat angles C4'-P-C4' energy: -108.602 flat angles P-C4'-P energy: -73.897 tors. eta vs tors. theta energy: -141.268 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1710.969689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.969689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.618936 (E_RNA) where: Base-Base interactions energy: -1187.905 where: short stacking energy: -488.197 Base-Backbone interact. energy: -1.325 local terms energy: -523.388777 where: bonds (distance) C4'-P energy: -100.925 bonds (distance) P-C4' energy: -106.648 flat angles C4'-P-C4' energy: -104.490 flat angles P-C4'-P energy: -74.961 tors. eta vs tors. theta energy: -136.366 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1596.214550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.214550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.091842 (E_RNA) where: Base-Base interactions energy: -1109.476 where: short stacking energy: -453.542 Base-Backbone interact. energy: -3.812 local terms energy: -487.804522 where: bonds (distance) C4'-P energy: -96.942 bonds (distance) P-C4' energy: -90.913 flat angles C4'-P-C4' energy: -112.100 flat angles P-C4'-P energy: -71.385 tors. eta vs tors. theta energy: -116.464 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1540.718924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.718924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.537986 (E_RNA) where: Base-Base interactions energy: -1094.773 where: short stacking energy: -441.262 Base-Backbone interact. energy: 4.324 local terms energy: -454.089639 where: bonds (distance) C4'-P energy: -78.820 bonds (distance) P-C4' energy: -92.504 flat angles C4'-P-C4' energy: -93.419 flat angles P-C4'-P energy: -67.149 tors. eta vs tors. theta energy: -122.197 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1469.336585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.336585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.075727 (E_RNA) where: Base-Base interactions energy: -1030.169 where: short stacking energy: -413.571 Base-Backbone interact. energy: -3.714 local terms energy: -439.192676 where: bonds (distance) C4'-P energy: -77.945 bonds (distance) P-C4' energy: -90.213 flat angles C4'-P-C4' energy: -100.832 flat angles P-C4'-P energy: -64.915 tors. eta vs tors. theta energy: -105.288 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1362.250630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.250630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.696447 (E_RNA) where: Base-Base interactions energy: -961.396 where: short stacking energy: -388.745 Base-Backbone interact. energy: 3.881 local terms energy: -410.181254 where: bonds (distance) C4'-P energy: -84.294 bonds (distance) P-C4' energy: -95.042 flat angles C4'-P-C4' energy: -86.137 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -98.893 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1317.304839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.304839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.509233 (E_RNA) where: Base-Base interactions energy: -945.729 where: short stacking energy: -366.334 Base-Backbone interact. energy: 1.961 local terms energy: -377.740947 where: bonds (distance) C4'-P energy: -79.025 bonds (distance) P-C4' energy: -83.237 flat angles C4'-P-C4' energy: -83.239 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -89.033 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1205.776736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.776736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.827531 (E_RNA) where: Base-Base interactions energy: -831.627 where: short stacking energy: -333.187 Base-Backbone interact. energy: 4.276 local terms energy: -389.476452 where: bonds (distance) C4'-P energy: -79.788 bonds (distance) P-C4' energy: -94.712 flat angles C4'-P-C4' energy: -82.221 flat angles P-C4'-P energy: -55.774 tors. eta vs tors. theta energy: -76.982 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1868.711052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.711052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.477213 (E_RNA) where: Base-Base interactions energy: -1311.517 where: short stacking energy: -553.897 Base-Backbone interact. energy: 1.165 local terms energy: -560.125005 where: bonds (distance) C4'-P energy: -101.801 bonds (distance) P-C4' energy: -108.262 flat angles C4'-P-C4' energy: -111.797 flat angles P-C4'-P energy: -72.310 tors. eta vs tors. theta energy: -165.955 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1804.269361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.269361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.569074 (E_RNA) where: Base-Base interactions energy: -1247.523 where: short stacking energy: -529.755 Base-Backbone interact. energy: 1.117 local terms energy: -565.163193 where: bonds (distance) C4'-P energy: -99.787 bonds (distance) P-C4' energy: -113.555 flat angles C4'-P-C4' energy: -123.559 flat angles P-C4'-P energy: -75.113 tors. eta vs tors. theta energy: -153.149 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1745.531988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.531988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.298197 (E_RNA) where: Base-Base interactions energy: -1216.121 where: short stacking energy: -498.241 Base-Backbone interact. energy: -1.900 local terms energy: -529.277089 where: bonds (distance) C4'-P energy: -89.171 bonds (distance) P-C4' energy: -113.818 flat angles C4'-P-C4' energy: -113.324 flat angles P-C4'-P energy: -73.190 tors. eta vs tors. theta energy: -139.775 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1675.616887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.616887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.874053 (E_RNA) where: Base-Base interactions energy: -1179.222 where: short stacking energy: -452.111 Base-Backbone interact. energy: -1.763 local terms energy: -495.888457 where: bonds (distance) C4'-P energy: -93.398 bonds (distance) P-C4' energy: -99.003 flat angles C4'-P-C4' energy: -98.919 flat angles P-C4'-P energy: -80.502 tors. eta vs tors. theta energy: -124.066 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1597.591987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.591987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.419429 (E_RNA) where: Base-Base interactions energy: -1112.612 where: short stacking energy: -445.288 Base-Backbone interact. energy: 5.173 local terms energy: -491.980187 where: bonds (distance) C4'-P energy: -86.671 bonds (distance) P-C4' energy: -101.810 flat angles C4'-P-C4' energy: -103.386 flat angles P-C4'-P energy: -64.328 tors. eta vs tors. theta energy: -135.785 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1547.971507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.971507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.784262 (E_RNA) where: Base-Base interactions energy: -1102.241 where: short stacking energy: -451.663 Base-Backbone interact. energy: 0.830 local terms energy: -456.373650 where: bonds (distance) C4'-P energy: -87.962 bonds (distance) P-C4' energy: -93.086 flat angles C4'-P-C4' energy: -90.627 flat angles P-C4'-P energy: -61.807 tors. eta vs tors. theta energy: -122.891 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1434.946789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.946789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.623570 (E_RNA) where: Base-Base interactions energy: -975.444 where: short stacking energy: -414.470 Base-Backbone interact. energy: -3.872 local terms energy: -461.307401 where: bonds (distance) C4'-P energy: -92.869 bonds (distance) P-C4' energy: -97.692 flat angles C4'-P-C4' energy: -94.218 flat angles P-C4'-P energy: -53.998 tors. eta vs tors. theta energy: -122.530 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1424.558514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.558514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.819100 (E_RNA) where: Base-Base interactions energy: -976.460 where: short stacking energy: -404.583 Base-Backbone interact. energy: -1.612 local terms energy: -449.747311 where: bonds (distance) C4'-P energy: -77.553 bonds (distance) P-C4' energy: -96.610 flat angles C4'-P-C4' energy: -100.542 flat angles P-C4'-P energy: -64.510 tors. eta vs tors. theta energy: -110.532 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1299.830637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.830637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.964480 (E_RNA) where: Base-Base interactions energy: -897.619 where: short stacking energy: -368.914 Base-Backbone interact. energy: 6.235 local terms energy: -419.580102 where: bonds (distance) C4'-P energy: -82.175 bonds (distance) P-C4' energy: -91.863 flat angles C4'-P-C4' energy: -92.255 flat angles P-C4'-P energy: -60.799 tors. eta vs tors. theta energy: -92.488 Dist. restrs. and SS energy: 11.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1206.324875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.324875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.093999 (E_RNA) where: Base-Base interactions energy: -835.464 where: short stacking energy: -329.793 Base-Backbone interact. energy: -0.766 local terms energy: -377.863893 where: bonds (distance) C4'-P energy: -83.291 bonds (distance) P-C4' energy: -76.357 flat angles C4'-P-C4' energy: -98.425 flat angles P-C4'-P energy: -50.749 tors. eta vs tors. theta energy: -69.042 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1856.144385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.144385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.370332 (E_RNA) where: Base-Base interactions energy: -1279.659 where: short stacking energy: -548.165 Base-Backbone interact. energy: -2.317 local terms energy: -576.394749 where: bonds (distance) C4'-P energy: -98.135 bonds (distance) P-C4' energy: -114.213 flat angles C4'-P-C4' energy: -124.041 flat angles P-C4'-P energy: -79.520 tors. eta vs tors. theta energy: -160.486 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1823.463276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.463276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.668281 (E_RNA) where: Base-Base interactions energy: -1267.997 where: short stacking energy: -550.315 Base-Backbone interact. energy: -2.019 local terms energy: -561.652789 where: bonds (distance) C4'-P energy: -92.952 bonds (distance) P-C4' energy: -113.316 flat angles C4'-P-C4' energy: -113.557 flat angles P-C4'-P energy: -84.749 tors. eta vs tors. theta energy: -157.078 Dist. restrs. and SS energy: 8.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1722.415768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.415768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.152400 (E_RNA) where: Base-Base interactions energy: -1204.738 where: short stacking energy: -500.498 Base-Backbone interact. energy: 2.942 local terms energy: -522.357093 where: bonds (distance) C4'-P energy: -104.915 bonds (distance) P-C4' energy: -87.734 flat angles C4'-P-C4' energy: -110.060 flat angles P-C4'-P energy: -84.963 tors. eta vs tors. theta energy: -134.685 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1701.697893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.697893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.824609 (E_RNA) where: Base-Base interactions energy: -1200.769 where: short stacking energy: -508.254 Base-Backbone interact. energy: -2.236 local terms energy: -499.820031 where: bonds (distance) C4'-P energy: -81.571 bonds (distance) P-C4' energy: -102.017 flat angles C4'-P-C4' energy: -103.698 flat angles P-C4'-P energy: -74.395 tors. eta vs tors. theta energy: -138.139 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1585.320119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.320119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.431469 (E_RNA) where: Base-Base interactions energy: -1114.264 where: short stacking energy: -461.958 Base-Backbone interact. energy: -0.305 local terms energy: -474.862516 where: bonds (distance) C4'-P energy: -82.953 bonds (distance) P-C4' energy: -88.249 flat angles C4'-P-C4' energy: -100.347 flat angles P-C4'-P energy: -67.366 tors. eta vs tors. theta energy: -135.947 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1566.181011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.181011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.726593 (E_RNA) where: Base-Base interactions energy: -1071.996 where: short stacking energy: -430.043 Base-Backbone interact. energy: -0.648 local terms energy: -502.082930 where: bonds (distance) C4'-P energy: -96.964 bonds (distance) P-C4' energy: -101.429 flat angles C4'-P-C4' energy: -106.247 flat angles P-C4'-P energy: -65.904 tors. eta vs tors. theta energy: -131.538 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1450.380740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.380740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.772477 (E_RNA) where: Base-Base interactions energy: -1010.999 where: short stacking energy: -415.063 Base-Backbone interact. energy: -1.242 local terms energy: -441.531514 where: bonds (distance) C4'-P energy: -74.641 bonds (distance) P-C4' energy: -83.788 flat angles C4'-P-C4' energy: -104.206 flat angles P-C4'-P energy: -58.431 tors. eta vs tors. theta energy: -120.464 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1392.286745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.286745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.589159 (E_RNA) where: Base-Base interactions energy: -993.016 where: short stacking energy: -395.484 Base-Backbone interact. energy: 2.638 local terms energy: -405.211298 where: bonds (distance) C4'-P energy: -65.750 bonds (distance) P-C4' energy: -92.849 flat angles C4'-P-C4' energy: -99.865 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -98.889 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1343.440734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.440734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.958328 (E_RNA) where: Base-Base interactions energy: -962.622 where: short stacking energy: -368.891 Base-Backbone interact. energy: 0.958 local terms energy: -392.294219 where: bonds (distance) C4'-P energy: -62.086 bonds (distance) P-C4' energy: -87.530 flat angles C4'-P-C4' energy: -90.401 flat angles P-C4'-P energy: -50.674 tors. eta vs tors. theta energy: -101.602 Dist. restrs. and SS energy: 10.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1238.134645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.134645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.047655 (E_RNA) where: Base-Base interactions energy: -866.423 where: short stacking energy: -322.078 Base-Backbone interact. energy: -0.352 local terms energy: -380.272494 where: bonds (distance) C4'-P energy: -72.311 bonds (distance) P-C4' energy: -98.189 flat angles C4'-P-C4' energy: -83.415 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -79.643 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 502 Temperature: 0.900000 Total energy: -1867.538321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.538321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.055960 (E_RNA) where: Base-Base interactions energy: -1292.743 where: short stacking energy: -548.078 Base-Backbone interact. energy: -2.643 local terms energy: -573.670475 where: bonds (distance) C4'-P energy: -108.164 bonds (distance) P-C4' energy: -102.957 flat angles C4'-P-C4' energy: -127.186 flat angles P-C4'-P energy: -79.558 tors. eta vs tors. theta energy: -155.804 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 502 Temperature: 0.950000 Total energy: -1833.413389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.413389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.780863 (E_RNA) where: Base-Base interactions energy: -1300.553 where: short stacking energy: -546.760 Base-Backbone interact. energy: -1.566 local terms energy: -538.661881 where: bonds (distance) C4'-P energy: -105.120 bonds (distance) P-C4' energy: -86.755 flat angles C4'-P-C4' energy: -112.357 flat angles P-C4'-P energy: -80.526 tors. eta vs tors. theta energy: -153.903 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 502 Temperature: 1.000000 Total energy: -1718.893063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.893063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.945037 (E_RNA) where: Base-Base interactions energy: -1198.458 where: short stacking energy: -492.348 Base-Backbone interact. energy: 0.056 local terms energy: -522.542668 where: bonds (distance) C4'-P energy: -100.941 bonds (distance) P-C4' energy: -97.241 flat angles C4'-P-C4' energy: -114.100 flat angles P-C4'-P energy: -70.950 tors. eta vs tors. theta energy: -139.311 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 502 Temperature: 1.050000 Total energy: -1665.046842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.046842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.819040 (E_RNA) where: Base-Base interactions energy: -1175.916 where: short stacking energy: -478.508 Base-Backbone interact. energy: 1.352 local terms energy: -492.255509 where: bonds (distance) C4'-P energy: -86.350 bonds (distance) P-C4' energy: -99.009 flat angles C4'-P-C4' energy: -99.096 flat angles P-C4'-P energy: -72.087 tors. eta vs tors. theta energy: -135.712 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 502 Temperature: 1.100000 Total energy: -1591.512550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.512550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.823734 (E_RNA) where: Base-Base interactions energy: -1119.847 where: short stacking energy: -456.564 Base-Backbone interact. energy: 0.391 local terms energy: -477.368560 where: bonds (distance) C4'-P energy: -98.238 bonds (distance) P-C4' energy: -90.600 flat angles C4'-P-C4' energy: -101.880 flat angles P-C4'-P energy: -62.552 tors. eta vs tors. theta energy: -124.099 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 502 Temperature: 1.150000 Total energy: -1550.228945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.228945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.567540 (E_RNA) where: Base-Base interactions energy: -1078.570 where: short stacking energy: -422.532 Base-Backbone interact. energy: -2.727 local terms energy: -476.270521 where: bonds (distance) C4'-P energy: -86.809 bonds (distance) P-C4' energy: -89.685 flat angles C4'-P-C4' energy: -107.920 flat angles P-C4'-P energy: -68.342 tors. eta vs tors. theta energy: -123.515 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 502 Temperature: 1.200000 Total energy: -1406.466999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.466999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.072736 (E_RNA) where: Base-Base interactions energy: -976.424 where: short stacking energy: -394.094 Base-Backbone interact. energy: -4.228 local terms energy: -431.421012 where: bonds (distance) C4'-P energy: -87.253 bonds (distance) P-C4' energy: -93.877 flat angles C4'-P-C4' energy: -100.543 flat angles P-C4'-P energy: -53.071 tors. eta vs tors. theta energy: -96.677 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 502 Temperature: 1.250000 Total energy: -1382.319585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.319585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.920641 (E_RNA) where: Base-Base interactions energy: -983.749 where: short stacking energy: -393.663 Base-Backbone interact. energy: -2.484 local terms energy: -404.687695 where: bonds (distance) C4'-P energy: -73.091 bonds (distance) P-C4' energy: -84.463 flat angles C4'-P-C4' energy: -80.667 flat angles P-C4'-P energy: -59.728 tors. eta vs tors. theta energy: -106.738 Dist. restrs. and SS energy: 8.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 502 Temperature: 1.300000 Total energy: -1293.509836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.509836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.948098 (E_RNA) where: Base-Base interactions energy: -896.871 where: short stacking energy: -341.986 Base-Backbone interact. energy: 1.293 local terms energy: -408.369530 where: bonds (distance) C4'-P energy: -99.057 bonds (distance) P-C4' energy: -87.208 flat angles C4'-P-C4' energy: -89.538 flat angles P-C4'-P energy: -51.110 tors. eta vs tors. theta energy: -81.457 Dist. restrs. and SS energy: 10.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 502 Temperature: 1.350000 Total energy: -1211.010084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.010084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.330851 (E_RNA) where: Base-Base interactions energy: -871.579 where: short stacking energy: -340.019 Base-Backbone interact. energy: 0.608 local terms energy: -347.358899 where: bonds (distance) C4'-P energy: -78.360 bonds (distance) P-C4' energy: -74.255 flat angles C4'-P-C4' energy: -73.181 flat angles P-C4'-P energy: -49.779 tors. eta vs tors. theta energy: -71.784 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 503 Temperature: 0.900000 Total energy: -1865.159944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.159944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.632284 (E_RNA) where: Base-Base interactions energy: -1291.248 where: short stacking energy: -550.232 Base-Backbone interact. energy: -0.399 local terms energy: -574.985102 where: bonds (distance) C4'-P energy: -99.198 bonds (distance) P-C4' energy: -96.339 flat angles C4'-P-C4' energy: -126.917 flat angles P-C4'-P energy: -85.197 tors. eta vs tors. theta energy: -167.334 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 503 Temperature: 0.950000 Total energy: -1820.166759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.166759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.788887 (E_RNA) where: Base-Base interactions energy: -1263.255 where: short stacking energy: -543.156 Base-Backbone interact. energy: -2.283 local terms energy: -561.250604 where: bonds (distance) C4'-P energy: -101.649 bonds (distance) P-C4' energy: -109.219 flat angles C4'-P-C4' energy: -113.316 flat angles P-C4'-P energy: -82.169 tors. eta vs tors. theta energy: -154.897 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 503 Temperature: 1.000000 Total energy: -1728.145886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.145886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.851108 (E_RNA) where: Base-Base interactions energy: -1198.693 where: short stacking energy: -506.013 Base-Backbone interact. energy: -2.184 local terms energy: -527.974971 where: bonds (distance) C4'-P energy: -86.883 bonds (distance) P-C4' energy: -105.244 flat angles C4'-P-C4' energy: -111.864 flat angles P-C4'-P energy: -79.743 tors. eta vs tors. theta energy: -144.240 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 503 Temperature: 1.050000 Total energy: -1683.347457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.347457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.199762 (E_RNA) where: Base-Base interactions energy: -1177.223 where: short stacking energy: -486.182 Base-Backbone interact. energy: 0.498 local terms energy: -508.473827 where: bonds (distance) C4'-P energy: -94.743 bonds (distance) P-C4' energy: -94.494 flat angles C4'-P-C4' energy: -108.600 flat angles P-C4'-P energy: -74.761 tors. eta vs tors. theta energy: -135.876 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 503 Temperature: 1.100000 Total energy: -1598.098709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.098709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.721218 (E_RNA) where: Base-Base interactions energy: -1110.752 where: short stacking energy: -432.269 Base-Backbone interact. energy: -0.556 local terms energy: -489.413225 where: bonds (distance) C4'-P energy: -85.682 bonds (distance) P-C4' energy: -106.503 flat angles C4'-P-C4' energy: -103.696 flat angles P-C4'-P energy: -70.366 tors. eta vs tors. theta energy: -123.167 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 503 Temperature: 1.150000 Total energy: -1535.170676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.170676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.543527 (E_RNA) where: Base-Base interactions energy: -1070.821 where: short stacking energy: -420.942 Base-Backbone interact. energy: -2.000 local terms energy: -471.722429 where: bonds (distance) C4'-P energy: -105.517 bonds (distance) P-C4' energy: -83.329 flat angles C4'-P-C4' energy: -99.946 flat angles P-C4'-P energy: -68.897 tors. eta vs tors. theta energy: -114.034 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 503 Temperature: 1.200000 Total energy: -1436.983002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.983002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.442786 (E_RNA) where: Base-Base interactions energy: -1012.718 where: short stacking energy: -406.042 Base-Backbone interact. energy: -1.319 local terms energy: -429.405369 where: bonds (distance) C4'-P energy: -77.333 bonds (distance) P-C4' energy: -93.952 flat angles C4'-P-C4' energy: -90.578 flat angles P-C4'-P energy: -66.868 tors. eta vs tors. theta energy: -100.673 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 503 Temperature: 1.250000 Total energy: -1397.278859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.278859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.228367 (E_RNA) where: Base-Base interactions energy: -942.973 where: short stacking energy: -397.516 Base-Backbone interact. energy: -1.278 local terms energy: -459.977073 where: bonds (distance) C4'-P energy: -91.018 bonds (distance) P-C4' energy: -92.572 flat angles C4'-P-C4' energy: -102.489 flat angles P-C4'-P energy: -59.023 tors. eta vs tors. theta energy: -114.875 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 503 Temperature: 1.300000 Total energy: -1294.611090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.611090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.036445 (E_RNA) where: Base-Base interactions energy: -897.358 where: short stacking energy: -339.880 Base-Backbone interact. energy: 1.697 local terms energy: -403.375695 where: bonds (distance) C4'-P energy: -85.268 bonds (distance) P-C4' energy: -96.984 flat angles C4'-P-C4' energy: -81.166 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -94.209 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 503 Temperature: 1.350000 Total energy: -1241.833833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.833833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.990933 (E_RNA) where: Base-Base interactions energy: -865.013 where: short stacking energy: -343.173 Base-Backbone interact. energy: 0.080 local terms energy: -383.057845 where: bonds (distance) C4'-P energy: -86.563 bonds (distance) P-C4' energy: -86.540 flat angles C4'-P-C4' energy: -90.415 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -79.830 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 504 Temperature: 0.900000 Total energy: -1851.645321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.645321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.382014 (E_RNA) where: Base-Base interactions energy: -1271.762 where: short stacking energy: -543.759 Base-Backbone interact. energy: -1.425 local terms energy: -579.195227 where: bonds (distance) C4'-P energy: -105.332 bonds (distance) P-C4' energy: -117.466 flat angles C4'-P-C4' energy: -127.097 flat angles P-C4'-P energy: -72.288 tors. eta vs tors. theta energy: -157.012 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 504 Temperature: 0.950000 Total energy: -1814.086869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.086869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.985087 (E_RNA) where: Base-Base interactions energy: -1258.642 where: short stacking energy: -534.717 Base-Backbone interact. energy: -2.283 local terms energy: -560.059288 where: bonds (distance) C4'-P energy: -105.260 bonds (distance) P-C4' energy: -96.683 flat angles C4'-P-C4' energy: -115.687 flat angles P-C4'-P energy: -81.141 tors. eta vs tors. theta energy: -161.288 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 504 Temperature: 1.000000 Total energy: -1711.988754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.988754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.938196 (E_RNA) where: Base-Base interactions energy: -1185.862 where: short stacking energy: -478.298 Base-Backbone interact. energy: -0.244 local terms energy: -526.831876 where: bonds (distance) C4'-P energy: -93.998 bonds (distance) P-C4' energy: -107.842 flat angles C4'-P-C4' energy: -109.443 flat angles P-C4'-P energy: -74.475 tors. eta vs tors. theta energy: -141.073 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 504 Temperature: 1.050000 Total energy: -1729.823683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.823683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.013290 (E_RNA) where: Base-Base interactions energy: -1194.835 where: short stacking energy: -498.332 Base-Backbone interact. energy: 0.115 local terms energy: -537.292841 where: bonds (distance) C4'-P energy: -84.038 bonds (distance) P-C4' energy: -109.554 flat angles C4'-P-C4' energy: -108.890 flat angles P-C4'-P energy: -76.137 tors. eta vs tors. theta energy: -158.672 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 504 Temperature: 1.100000 Total energy: -1604.639205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.639205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.309875 (E_RNA) where: Base-Base interactions energy: -1093.248 where: short stacking energy: -430.671 Base-Backbone interact. energy: -0.556 local terms energy: -512.505777 where: bonds (distance) C4'-P energy: -110.460 bonds (distance) P-C4' energy: -98.951 flat angles C4'-P-C4' energy: -102.377 flat angles P-C4'-P energy: -72.563 tors. eta vs tors. theta energy: -128.156 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 504 Temperature: 1.150000 Total energy: -1538.170394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.170394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.094081 (E_RNA) where: Base-Base interactions energy: -1062.085 where: short stacking energy: -432.418 Base-Backbone interact. energy: -0.879 local terms energy: -480.129880 where: bonds (distance) C4'-P energy: -99.642 bonds (distance) P-C4' energy: -93.890 flat angles C4'-P-C4' energy: -107.130 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -129.638 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 504 Temperature: 1.200000 Total energy: -1464.391617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.391617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.924080 (E_RNA) where: Base-Base interactions energy: -1015.007 where: short stacking energy: -392.159 Base-Backbone interact. energy: -1.161 local terms energy: -451.756349 where: bonds (distance) C4'-P energy: -87.072 bonds (distance) P-C4' energy: -92.562 flat angles C4'-P-C4' energy: -107.239 flat angles P-C4'-P energy: -57.548 tors. eta vs tors. theta energy: -107.336 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 504 Temperature: 1.250000 Total energy: -1386.657979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.657979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.226120 (E_RNA) where: Base-Base interactions energy: -944.272 where: short stacking energy: -384.712 Base-Backbone interact. energy: -0.841 local terms energy: -446.113585 where: bonds (distance) C4'-P energy: -87.112 bonds (distance) P-C4' energy: -102.049 flat angles C4'-P-C4' energy: -88.963 flat angles P-C4'-P energy: -62.338 tors. eta vs tors. theta energy: -105.651 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 504 Temperature: 1.300000 Total energy: -1313.981827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.981827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.708117 (E_RNA) where: Base-Base interactions energy: -905.134 where: short stacking energy: -364.932 Base-Backbone interact. energy: -0.586 local terms energy: -413.988293 where: bonds (distance) C4'-P energy: -92.030 bonds (distance) P-C4' energy: -79.059 flat angles C4'-P-C4' energy: -95.715 flat angles P-C4'-P energy: -49.532 tors. eta vs tors. theta energy: -97.652 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 504 Temperature: 1.350000 Total energy: -1254.861742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.861742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.011430 (E_RNA) where: Base-Base interactions energy: -868.805 where: short stacking energy: -331.565 Base-Backbone interact. energy: -0.201 local terms energy: -388.005972 where: bonds (distance) C4'-P energy: -75.984 bonds (distance) P-C4' energy: -98.519 flat angles C4'-P-C4' energy: -95.712 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 505 Temperature: 0.900000 Total energy: -1869.038155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.038155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.265108 (E_RNA) where: Base-Base interactions energy: -1292.455 where: short stacking energy: -535.722 Base-Backbone interact. energy: -2.037 local terms energy: -575.772788 where: bonds (distance) C4'-P energy: -107.865 bonds (distance) P-C4' energy: -108.325 flat angles C4'-P-C4' energy: -122.871 flat angles P-C4'-P energy: -81.552 tors. eta vs tors. theta energy: -155.158 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 505 Temperature: 0.950000 Total energy: -1821.912892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.912892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.497095 (E_RNA) where: Base-Base interactions energy: -1291.537 where: short stacking energy: -559.617 Base-Backbone interact. energy: 5.864 local terms energy: -543.824721 where: bonds (distance) C4'-P energy: -91.471 bonds (distance) P-C4' energy: -106.616 flat angles C4'-P-C4' energy: -114.358 flat angles P-C4'-P energy: -76.285 tors. eta vs tors. theta energy: -155.095 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 505 Temperature: 1.000000 Total energy: -1730.545391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.545391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.315828 (E_RNA) where: Base-Base interactions energy: -1189.104 where: short stacking energy: -482.459 Base-Backbone interact. energy: 0.541 local terms energy: -542.753202 where: bonds (distance) C4'-P energy: -99.040 bonds (distance) P-C4' energy: -108.452 flat angles C4'-P-C4' energy: -114.826 flat angles P-C4'-P energy: -76.815 tors. eta vs tors. theta energy: -143.620 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 505 Temperature: 1.050000 Total energy: -1732.720364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.720364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.417536 (E_RNA) where: Base-Base interactions energy: -1203.049 where: short stacking energy: -483.430 Base-Backbone interact. energy: -1.352 local terms energy: -530.015997 where: bonds (distance) C4'-P energy: -80.029 bonds (distance) P-C4' energy: -106.131 flat angles C4'-P-C4' energy: -121.477 flat angles P-C4'-P energy: -76.946 tors. eta vs tors. theta energy: -145.433 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 505 Temperature: 1.100000 Total energy: -1609.103506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.103506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.324263 (E_RNA) where: Base-Base interactions energy: -1135.330 where: short stacking energy: -450.439 Base-Backbone interact. energy: 0.021 local terms energy: -476.015086 where: bonds (distance) C4'-P energy: -90.447 bonds (distance) P-C4' energy: -89.449 flat angles C4'-P-C4' energy: -99.246 flat angles P-C4'-P energy: -69.354 tors. eta vs tors. theta energy: -127.519 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 505 Temperature: 1.150000 Total energy: -1549.527308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.527308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.543136 (E_RNA) where: Base-Base interactions energy: -1087.193 where: short stacking energy: -438.568 Base-Backbone interact. energy: -0.663 local terms energy: -466.687655 where: bonds (distance) C4'-P energy: -92.405 bonds (distance) P-C4' energy: -86.537 flat angles C4'-P-C4' energy: -96.094 flat angles P-C4'-P energy: -72.940 tors. eta vs tors. theta energy: -118.711 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 505 Temperature: 1.200000 Total energy: -1429.698769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.698769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.589600 (E_RNA) where: Base-Base interactions energy: -1017.980 where: short stacking energy: -396.098 Base-Backbone interact. energy: -0.904 local terms energy: -414.705734 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -86.165 flat angles C4'-P-C4' energy: -77.323 flat angles P-C4'-P energy: -68.554 tors. eta vs tors. theta energy: -112.710 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 505 Temperature: 1.250000 Total energy: -1362.767459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.767459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.339377 (E_RNA) where: Base-Base interactions energy: -914.012 where: short stacking energy: -379.109 Base-Backbone interact. energy: -0.403 local terms energy: -452.923571 where: bonds (distance) C4'-P energy: -100.403 bonds (distance) P-C4' energy: -95.366 flat angles C4'-P-C4' energy: -94.773 flat angles P-C4'-P energy: -61.288 tors. eta vs tors. theta energy: -101.094 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 505 Temperature: 1.300000 Total energy: -1295.493472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.493472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.159143 (E_RNA) where: Base-Base interactions energy: -895.270 where: short stacking energy: -381.077 Base-Backbone interact. energy: -1.060 local terms energy: -402.829260 where: bonds (distance) C4'-P energy: -71.524 bonds (distance) P-C4' energy: -79.708 flat angles C4'-P-C4' energy: -91.043 flat angles P-C4'-P energy: -59.267 tors. eta vs tors. theta energy: -101.287 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 505 Temperature: 1.350000 Total energy: -1230.494706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.494706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.740879 (E_RNA) where: Base-Base interactions energy: -886.268 where: short stacking energy: -341.049 Base-Backbone interact. energy: -0.353 local terms energy: -347.119513 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -98.060 flat angles C4'-P-C4' energy: -73.213 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -74.764 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 506 Temperature: 0.900000 Total energy: -1838.010413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.010413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.979100 (E_RNA) where: Base-Base interactions energy: -1268.760 where: short stacking energy: -553.105 Base-Backbone interact. energy: 3.729 local terms energy: -580.947769 where: bonds (distance) C4'-P energy: -105.182 bonds (distance) P-C4' energy: -109.792 flat angles C4'-P-C4' energy: -116.115 flat angles P-C4'-P energy: -82.531 tors. eta vs tors. theta energy: -167.327 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 506 Temperature: 0.950000 Total energy: -1842.138923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.138923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.219963 (E_RNA) where: Base-Base interactions energy: -1288.456 where: short stacking energy: -553.308 Base-Backbone interact. energy: -1.618 local terms energy: -553.145489 where: bonds (distance) C4'-P energy: -100.647 bonds (distance) P-C4' energy: -103.254 flat angles C4'-P-C4' energy: -122.105 flat angles P-C4'-P energy: -71.226 tors. eta vs tors. theta energy: -155.913 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 506 Temperature: 1.000000 Total energy: -1724.200518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.200518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.931322 (E_RNA) where: Base-Base interactions energy: -1193.108 where: short stacking energy: -507.189 Base-Backbone interact. energy: -3.231 local terms energy: -529.591717 where: bonds (distance) C4'-P energy: -90.092 bonds (distance) P-C4' energy: -92.031 flat angles C4'-P-C4' energy: -111.101 flat angles P-C4'-P energy: -83.219 tors. eta vs tors. theta energy: -153.149 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 506 Temperature: 1.050000 Total energy: -1700.544522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.544522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.685681 (E_RNA) where: Base-Base interactions energy: -1217.497 where: short stacking energy: -503.696 Base-Backbone interact. energy: 1.490 local terms energy: -485.679300 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -91.103 flat angles C4'-P-C4' energy: -107.896 flat angles P-C4'-P energy: -75.703 tors. eta vs tors. theta energy: -141.221 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 506 Temperature: 1.100000 Total energy: -1601.621391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.621391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.107283 (E_RNA) where: Base-Base interactions energy: -1104.299 where: short stacking energy: -474.329 Base-Backbone interact. energy: -2.099 local terms energy: -496.709369 where: bonds (distance) C4'-P energy: -79.008 bonds (distance) P-C4' energy: -107.260 flat angles C4'-P-C4' energy: -113.377 flat angles P-C4'-P energy: -66.556 tors. eta vs tors. theta energy: -130.509 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 506 Temperature: 1.150000 Total energy: -1549.716145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.716145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.574657 (E_RNA) where: Base-Base interactions energy: -1088.265 where: short stacking energy: -450.878 Base-Backbone interact. energy: -3.007 local terms energy: -465.302688 where: bonds (distance) C4'-P energy: -96.372 bonds (distance) P-C4' energy: -82.214 flat angles C4'-P-C4' energy: -104.147 flat angles P-C4'-P energy: -59.726 tors. eta vs tors. theta energy: -122.844 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 506 Temperature: 1.200000 Total energy: -1444.209665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.209665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.120859 (E_RNA) where: Base-Base interactions energy: -1015.378 where: short stacking energy: -410.194 Base-Backbone interact. energy: 4.380 local terms energy: -436.122272 where: bonds (distance) C4'-P energy: -75.188 bonds (distance) P-C4' energy: -79.633 flat angles C4'-P-C4' energy: -94.511 flat angles P-C4'-P energy: -71.821 tors. eta vs tors. theta energy: -114.970 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 506 Temperature: 1.250000 Total energy: -1362.130414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.130414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.797475 (E_RNA) where: Base-Base interactions energy: -951.865 where: short stacking energy: -386.270 Base-Backbone interact. energy: 0.411 local terms energy: -417.343422 where: bonds (distance) C4'-P energy: -76.549 bonds (distance) P-C4' energy: -91.209 flat angles C4'-P-C4' energy: -93.517 flat angles P-C4'-P energy: -50.745 tors. eta vs tors. theta energy: -105.323 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 506 Temperature: 1.300000 Total energy: -1298.162669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.162669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.847098 (E_RNA) where: Base-Base interactions energy: -902.001 where: short stacking energy: -365.626 Base-Backbone interact. energy: 0.016 local terms energy: -399.861937 where: bonds (distance) C4'-P energy: -76.624 bonds (distance) P-C4' energy: -68.338 flat angles C4'-P-C4' energy: -98.164 flat angles P-C4'-P energy: -61.465 tors. eta vs tors. theta energy: -95.271 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 506 Temperature: 1.350000 Total energy: -1177.859418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.859418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.413382 (E_RNA) where: Base-Base interactions energy: -834.385 where: short stacking energy: -344.184 Base-Backbone interact. energy: -0.765 local terms energy: -349.262757 where: bonds (distance) C4'-P energy: -76.451 bonds (distance) P-C4' energy: -78.358 flat angles C4'-P-C4' energy: -86.129 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -73.191 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 507 Temperature: 0.900000 Total energy: -1862.387631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.387631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.946601 (E_RNA) where: Base-Base interactions energy: -1283.584 where: short stacking energy: -557.936 Base-Backbone interact. energy: -2.379 local terms energy: -584.983327 where: bonds (distance) C4'-P energy: -107.872 bonds (distance) P-C4' energy: -105.224 flat angles C4'-P-C4' energy: -116.562 flat angles P-C4'-P energy: -91.375 tors. eta vs tors. theta energy: -163.951 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 507 Temperature: 0.950000 Total energy: -1812.222643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.222643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.111173 (E_RNA) where: Base-Base interactions energy: -1249.815 where: short stacking energy: -534.633 Base-Backbone interact. energy: -2.128 local terms energy: -561.168129 where: bonds (distance) C4'-P energy: -102.320 bonds (distance) P-C4' energy: -114.159 flat angles C4'-P-C4' energy: -111.238 flat angles P-C4'-P energy: -86.453 tors. eta vs tors. theta energy: -146.998 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 507 Temperature: 1.000000 Total energy: -1696.227504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.227504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.167047 (E_RNA) where: Base-Base interactions energy: -1145.591 where: short stacking energy: -485.521 Base-Backbone interact. energy: 2.500 local terms energy: -555.075964 where: bonds (distance) C4'-P energy: -110.544 bonds (distance) P-C4' energy: -106.331 flat angles C4'-P-C4' energy: -110.358 flat angles P-C4'-P energy: -85.159 tors. eta vs tors. theta energy: -142.684 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 507 Temperature: 1.050000 Total energy: -1663.059826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.059826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.145962 (E_RNA) where: Base-Base interactions energy: -1160.505 where: short stacking energy: -462.581 Base-Backbone interact. energy: -1.975 local terms energy: -501.666302 where: bonds (distance) C4'-P energy: -108.649 bonds (distance) P-C4' energy: -82.636 flat angles C4'-P-C4' energy: -107.344 flat angles P-C4'-P energy: -66.104 tors. eta vs tors. theta energy: -136.933 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 507 Temperature: 1.100000 Total energy: -1595.168532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.168532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.813576 (E_RNA) where: Base-Base interactions energy: -1097.846 where: short stacking energy: -454.861 Base-Backbone interact. energy: -2.776 local terms energy: -498.192018 where: bonds (distance) C4'-P energy: -99.541 bonds (distance) P-C4' energy: -88.679 flat angles C4'-P-C4' energy: -112.838 flat angles P-C4'-P energy: -67.097 tors. eta vs tors. theta energy: -130.038 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 507 Temperature: 1.150000 Total energy: -1482.270939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.270939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.482231 (E_RNA) where: Base-Base interactions energy: -1031.454 where: short stacking energy: -418.817 Base-Backbone interact. energy: 1.403 local terms energy: -454.431051 where: bonds (distance) C4'-P energy: -88.206 bonds (distance) P-C4' energy: -85.824 flat angles C4'-P-C4' energy: -102.863 flat angles P-C4'-P energy: -65.450 tors. eta vs tors. theta energy: -112.088 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 507 Temperature: 1.200000 Total energy: -1511.017152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.017152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.816675 (E_RNA) where: Base-Base interactions energy: -1040.388 where: short stacking energy: -434.040 Base-Backbone interact. energy: -1.358 local terms energy: -477.070130 where: bonds (distance) C4'-P energy: -89.530 bonds (distance) P-C4' energy: -88.954 flat angles C4'-P-C4' energy: -104.099 flat angles P-C4'-P energy: -76.303 tors. eta vs tors. theta energy: -118.183 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 507 Temperature: 1.250000 Total energy: -1338.789572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.789572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.648329 (E_RNA) where: Base-Base interactions energy: -914.171 where: short stacking energy: -373.423 Base-Backbone interact. energy: 1.202 local terms energy: -431.679246 where: bonds (distance) C4'-P energy: -88.417 bonds (distance) P-C4' energy: -109.661 flat angles C4'-P-C4' energy: -85.139 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -97.914 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 507 Temperature: 1.300000 Total energy: -1305.209697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.209697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.748195 (E_RNA) where: Base-Base interactions energy: -898.740 where: short stacking energy: -337.373 Base-Backbone interact. energy: -4.090 local terms energy: -406.918529 where: bonds (distance) C4'-P energy: -69.584 bonds (distance) P-C4' energy: -111.583 flat angles C4'-P-C4' energy: -84.392 flat angles P-C4'-P energy: -56.200 tors. eta vs tors. theta energy: -85.159 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 507 Temperature: 1.350000 Total energy: -1220.547184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.547184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.871858 (E_RNA) where: Base-Base interactions energy: -865.877 where: short stacking energy: -343.442 Base-Backbone interact. energy: -2.261 local terms energy: -364.733856 where: bonds (distance) C4'-P energy: -81.281 bonds (distance) P-C4' energy: -79.166 flat angles C4'-P-C4' energy: -94.682 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -66.724 Dist. restrs. and SS energy: 12.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 508 Temperature: 0.900000 Total energy: -1855.934796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.934796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.223959 (E_RNA) where: Base-Base interactions energy: -1297.018 where: short stacking energy: -543.762 Base-Backbone interact. energy: -0.000 local terms energy: -566.205018 where: bonds (distance) C4'-P energy: -107.247 bonds (distance) P-C4' energy: -114.171 flat angles C4'-P-C4' energy: -118.907 flat angles P-C4'-P energy: -68.631 tors. eta vs tors. theta energy: -157.249 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 508 Temperature: 0.950000 Total energy: -1815.320018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.320018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.198916 (E_RNA) where: Base-Base interactions energy: -1257.480 where: short stacking energy: -542.556 Base-Backbone interact. energy: -1.230 local terms energy: -558.489096 where: bonds (distance) C4'-P energy: -102.015 bonds (distance) P-C4' energy: -98.297 flat angles C4'-P-C4' energy: -115.378 flat angles P-C4'-P energy: -83.426 tors. eta vs tors. theta energy: -159.373 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 508 Temperature: 1.000000 Total energy: -1736.793909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.793909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.974178 (E_RNA) where: Base-Base interactions energy: -1192.409 where: short stacking energy: -507.423 Base-Backbone interact. energy: -1.454 local terms energy: -544.112090 where: bonds (distance) C4'-P energy: -90.029 bonds (distance) P-C4' energy: -101.762 flat angles C4'-P-C4' energy: -104.211 flat angles P-C4'-P energy: -89.930 tors. eta vs tors. theta energy: -158.181 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 508 Temperature: 1.050000 Total energy: -1670.281302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.281302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.833227 (E_RNA) where: Base-Base interactions energy: -1173.949 where: short stacking energy: -463.751 Base-Backbone interact. energy: 0.388 local terms energy: -498.271871 where: bonds (distance) C4'-P energy: -84.539 bonds (distance) P-C4' energy: -93.021 flat angles C4'-P-C4' energy: -111.213 flat angles P-C4'-P energy: -64.617 tors. eta vs tors. theta energy: -144.882 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 508 Temperature: 1.100000 Total energy: -1619.422105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.422105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.248842 (E_RNA) where: Base-Base interactions energy: -1119.059 where: short stacking energy: -452.349 Base-Backbone interact. energy: 0.022 local terms energy: -502.212126 where: bonds (distance) C4'-P energy: -99.827 bonds (distance) P-C4' energy: -97.447 flat angles C4'-P-C4' energy: -116.862 flat angles P-C4'-P energy: -65.714 tors. eta vs tors. theta energy: -122.363 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 508 Temperature: 1.150000 Total energy: -1509.881939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.881939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.786616 (E_RNA) where: Base-Base interactions energy: -1061.726 where: short stacking energy: -438.826 Base-Backbone interact. energy: -0.334 local terms energy: -451.726996 where: bonds (distance) C4'-P energy: -86.361 bonds (distance) P-C4' energy: -85.700 flat angles C4'-P-C4' energy: -85.971 flat angles P-C4'-P energy: -66.053 tors. eta vs tors. theta energy: -127.642 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 508 Temperature: 1.200000 Total energy: -1529.529656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.529656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.464618 (E_RNA) where: Base-Base interactions energy: -1089.454 where: short stacking energy: -445.569 Base-Backbone interact. energy: -4.368 local terms energy: -441.642096 where: bonds (distance) C4'-P energy: -68.991 bonds (distance) P-C4' energy: -82.626 flat angles C4'-P-C4' energy: -100.760 flat angles P-C4'-P energy: -69.358 tors. eta vs tors. theta energy: -119.907 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 508 Temperature: 1.250000 Total energy: -1348.747986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.747986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.095184 (E_RNA) where: Base-Base interactions energy: -925.602 where: short stacking energy: -380.226 Base-Backbone interact. energy: 4.091 local terms energy: -446.583607 where: bonds (distance) C4'-P energy: -99.641 bonds (distance) P-C4' energy: -107.973 flat angles C4'-P-C4' energy: -86.505 flat angles P-C4'-P energy: -60.006 tors. eta vs tors. theta energy: -92.459 Dist. restrs. and SS energy: 19.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 508 Temperature: 1.300000 Total energy: -1279.847105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.847105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.947268 (E_RNA) where: Base-Base interactions energy: -894.657 where: short stacking energy: -340.704 Base-Backbone interact. energy: 2.546 local terms energy: -392.836445 where: bonds (distance) C4'-P energy: -72.782 bonds (distance) P-C4' energy: -77.022 flat angles C4'-P-C4' energy: -92.412 flat angles P-C4'-P energy: -62.648 tors. eta vs tors. theta energy: -87.972 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 508 Temperature: 1.350000 Total energy: -1198.557481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.557481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.875966 (E_RNA) where: Base-Base interactions energy: -843.680 where: short stacking energy: -338.184 Base-Backbone interact. energy: -0.480 local terms energy: -357.715743 where: bonds (distance) C4'-P energy: -72.298 bonds (distance) P-C4' energy: -83.546 flat angles C4'-P-C4' energy: -77.392 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -85.132 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 509 Temperature: 0.900000 Total energy: -1866.047987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.047987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.337996 (E_RNA) where: Base-Base interactions energy: -1313.927 where: short stacking energy: -549.132 Base-Backbone interact. energy: 1.574 local terms energy: -560.984671 where: bonds (distance) C4'-P energy: -104.942 bonds (distance) P-C4' energy: -104.605 flat angles C4'-P-C4' energy: -117.740 flat angles P-C4'-P energy: -78.306 tors. eta vs tors. theta energy: -155.392 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 509 Temperature: 0.950000 Total energy: -1799.770979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.770979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.273431 (E_RNA) where: Base-Base interactions energy: -1246.770 where: short stacking energy: -530.425 Base-Backbone interact. energy: -4.158 local terms energy: -550.345679 where: bonds (distance) C4'-P energy: -96.823 bonds (distance) P-C4' energy: -97.917 flat angles C4'-P-C4' energy: -118.283 flat angles P-C4'-P energy: -77.123 tors. eta vs tors. theta energy: -160.200 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 509 Temperature: 1.000000 Total energy: -1760.421725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.421725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.475825 (E_RNA) where: Base-Base interactions energy: -1233.573 where: short stacking energy: -530.458 Base-Backbone interact. energy: 2.186 local terms energy: -531.088845 where: bonds (distance) C4'-P energy: -86.800 bonds (distance) P-C4' energy: -108.423 flat angles C4'-P-C4' energy: -111.096 flat angles P-C4'-P energy: -76.460 tors. eta vs tors. theta energy: -148.310 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 509 Temperature: 1.050000 Total energy: -1664.734866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.734866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.095489 (E_RNA) where: Base-Base interactions energy: -1146.760 where: short stacking energy: -457.827 Base-Backbone interact. energy: -2.856 local terms energy: -516.479767 where: bonds (distance) C4'-P energy: -81.779 bonds (distance) P-C4' energy: -96.430 flat angles C4'-P-C4' energy: -122.281 flat angles P-C4'-P energy: -82.391 tors. eta vs tors. theta energy: -133.599 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 509 Temperature: 1.100000 Total energy: -1683.668638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.668638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.638951 (E_RNA) where: Base-Base interactions energy: -1188.116 where: short stacking energy: -485.539 Base-Backbone interact. energy: 2.147 local terms energy: -501.670141 where: bonds (distance) C4'-P energy: -81.945 bonds (distance) P-C4' energy: -104.274 flat angles C4'-P-C4' energy: -105.615 flat angles P-C4'-P energy: -62.438 tors. eta vs tors. theta energy: -147.399 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 509 Temperature: 1.150000 Total energy: -1554.017880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.017880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.232109 (E_RNA) where: Base-Base interactions energy: -1086.687 where: short stacking energy: -423.413 Base-Backbone interact. energy: 0.414 local terms energy: -470.959157 where: bonds (distance) C4'-P energy: -86.985 bonds (distance) P-C4' energy: -98.628 flat angles C4'-P-C4' energy: -112.039 flat angles P-C4'-P energy: -59.762 tors. eta vs tors. theta energy: -113.545 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 509 Temperature: 1.200000 Total energy: -1463.324016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.324016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.661753 (E_RNA) where: Base-Base interactions energy: -1019.323 where: short stacking energy: -419.476 Base-Backbone interact. energy: -1.655 local terms energy: -448.683801 where: bonds (distance) C4'-P energy: -80.470 bonds (distance) P-C4' energy: -91.277 flat angles C4'-P-C4' energy: -98.365 flat angles P-C4'-P energy: -60.262 tors. eta vs tors. theta energy: -118.309 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 509 Temperature: 1.250000 Total energy: -1358.098469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.098469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.948795 (E_RNA) where: Base-Base interactions energy: -972.282 where: short stacking energy: -383.991 Base-Backbone interact. energy: -0.927 local terms energy: -392.739544 where: bonds (distance) C4'-P energy: -76.780 bonds (distance) P-C4' energy: -84.050 flat angles C4'-P-C4' energy: -87.879 flat angles P-C4'-P energy: -53.172 tors. eta vs tors. theta energy: -90.858 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 509 Temperature: 1.300000 Total energy: -1306.565762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.565762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.682293 (E_RNA) where: Base-Base interactions energy: -901.141 where: short stacking energy: -359.577 Base-Backbone interact. energy: 0.487 local terms energy: -412.028074 where: bonds (distance) C4'-P energy: -80.746 bonds (distance) P-C4' energy: -88.642 flat angles C4'-P-C4' energy: -79.122 flat angles P-C4'-P energy: -67.339 tors. eta vs tors. theta energy: -96.179 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 509 Temperature: 1.350000 Total energy: -1193.528741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.528741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.523752 (E_RNA) where: Base-Base interactions energy: -853.781 where: short stacking energy: -326.771 Base-Backbone interact. energy: -0.290 local terms energy: -342.453036 where: bonds (distance) C4'-P energy: -79.738 bonds (distance) P-C4' energy: -77.425 flat angles C4'-P-C4' energy: -76.075 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -76.790 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 510 Temperature: 0.900000 Total energy: -1853.195337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.195337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.240002 (E_RNA) where: Base-Base interactions energy: -1300.486 where: short stacking energy: -557.451 Base-Backbone interact. energy: -0.454 local terms energy: -560.299861 where: bonds (distance) C4'-P energy: -98.115 bonds (distance) P-C4' energy: -102.525 flat angles C4'-P-C4' energy: -121.590 flat angles P-C4'-P energy: -77.750 tors. eta vs tors. theta energy: -160.320 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 510 Temperature: 0.950000 Total energy: -1780.962548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.962548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.381627 (E_RNA) where: Base-Base interactions energy: -1204.537 where: short stacking energy: -513.902 Base-Backbone interact. energy: -3.317 local terms energy: -574.527837 where: bonds (distance) C4'-P energy: -112.408 bonds (distance) P-C4' energy: -109.686 flat angles C4'-P-C4' energy: -123.218 flat angles P-C4'-P energy: -71.878 tors. eta vs tors. theta energy: -157.338 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 510 Temperature: 1.000000 Total energy: -1777.947042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.947042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.261457 (E_RNA) where: Base-Base interactions energy: -1248.627 where: short stacking energy: -522.747 Base-Backbone interact. energy: 0.212 local terms energy: -530.846097 where: bonds (distance) C4'-P energy: -102.941 bonds (distance) P-C4' energy: -93.350 flat angles C4'-P-C4' energy: -118.111 flat angles P-C4'-P energy: -61.158 tors. eta vs tors. theta energy: -155.286 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 510 Temperature: 1.050000 Total energy: -1680.254192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.254192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.228035 (E_RNA) where: Base-Base interactions energy: -1155.444 where: short stacking energy: -472.437 Base-Backbone interact. energy: -2.773 local terms energy: -524.011526 where: bonds (distance) C4'-P energy: -84.279 bonds (distance) P-C4' energy: -110.890 flat angles C4'-P-C4' energy: -114.102 flat angles P-C4'-P energy: -69.904 tors. eta vs tors. theta energy: -144.836 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 510 Temperature: 1.100000 Total energy: -1654.386358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.386358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.461155 (E_RNA) where: Base-Base interactions energy: -1157.620 where: short stacking energy: -482.138 Base-Backbone interact. energy: -2.542 local terms energy: -496.299417 where: bonds (distance) C4'-P energy: -101.230 bonds (distance) P-C4' energy: -93.758 flat angles C4'-P-C4' energy: -104.156 flat angles P-C4'-P energy: -59.473 tors. eta vs tors. theta energy: -137.682 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 510 Temperature: 1.150000 Total energy: -1524.754517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.754517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.374845 (E_RNA) where: Base-Base interactions energy: -1059.074 where: short stacking energy: -430.470 Base-Backbone interact. energy: -2.999 local terms energy: -466.301672 where: bonds (distance) C4'-P energy: -88.693 bonds (distance) P-C4' energy: -82.513 flat angles C4'-P-C4' energy: -112.586 flat angles P-C4'-P energy: -70.313 tors. eta vs tors. theta energy: -112.197 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 510 Temperature: 1.200000 Total energy: -1530.832531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.832531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.906383 (E_RNA) where: Base-Base interactions energy: -1073.565 where: short stacking energy: -444.198 Base-Backbone interact. energy: 0.851 local terms energy: -465.193334 where: bonds (distance) C4'-P energy: -90.700 bonds (distance) P-C4' energy: -91.123 flat angles C4'-P-C4' energy: -98.271 flat angles P-C4'-P energy: -58.016 tors. eta vs tors. theta energy: -127.084 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 510 Temperature: 1.250000 Total energy: -1347.794961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.794961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.688528 (E_RNA) where: Base-Base interactions energy: -946.725 where: short stacking energy: -382.925 Base-Backbone interact. energy: -0.019 local terms energy: -406.944138 where: bonds (distance) C4'-P energy: -77.934 bonds (distance) P-C4' energy: -89.273 flat angles C4'-P-C4' energy: -98.411 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -95.379 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 510 Temperature: 1.300000 Total energy: -1341.097327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.097327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.110800 (E_RNA) where: Base-Base interactions energy: -934.346 where: short stacking energy: -360.883 Base-Backbone interact. energy: 4.886 local terms energy: -414.650922 where: bonds (distance) C4'-P energy: -72.894 bonds (distance) P-C4' energy: -80.181 flat angles C4'-P-C4' energy: -100.364 flat angles P-C4'-P energy: -53.951 tors. eta vs tors. theta energy: -107.261 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 510 Temperature: 1.350000 Total energy: -1227.631379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.631379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.871782 (E_RNA) where: Base-Base interactions energy: -843.888 where: short stacking energy: -348.956 Base-Backbone interact. energy: 1.187 local terms energy: -393.170421 where: bonds (distance) C4'-P energy: -98.651 bonds (distance) P-C4' energy: -81.921 flat angles C4'-P-C4' energy: -72.229 flat angles P-C4'-P energy: -52.223 tors. eta vs tors. theta energy: -88.147 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 511 Temperature: 0.900000 Total energy: -1858.613442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.613442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.672061 (E_RNA) where: Base-Base interactions energy: -1261.478 where: short stacking energy: -553.751 Base-Backbone interact. energy: -2.455 local terms energy: -601.738559 where: bonds (distance) C4'-P energy: -109.331 bonds (distance) P-C4' energy: -118.299 flat angles C4'-P-C4' energy: -117.379 flat angles P-C4'-P energy: -88.446 tors. eta vs tors. theta energy: -168.284 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 511 Temperature: 0.950000 Total energy: -1769.941256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.941256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.898900 (E_RNA) where: Base-Base interactions energy: -1216.426 where: short stacking energy: -519.194 Base-Backbone interact. energy: -1.391 local terms energy: -553.081611 where: bonds (distance) C4'-P energy: -95.304 bonds (distance) P-C4' energy: -104.796 flat angles C4'-P-C4' energy: -115.873 flat angles P-C4'-P energy: -82.996 tors. eta vs tors. theta energy: -154.113 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 511 Temperature: 1.000000 Total energy: -1760.241010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.241010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.575646 (E_RNA) where: Base-Base interactions energy: -1222.112 where: short stacking energy: -525.839 Base-Backbone interact. energy: 1.706 local terms energy: -542.170195 where: bonds (distance) C4'-P energy: -104.025 bonds (distance) P-C4' energy: -101.196 flat angles C4'-P-C4' energy: -114.029 flat angles P-C4'-P energy: -69.029 tors. eta vs tors. theta energy: -153.891 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 511 Temperature: 1.050000 Total energy: -1657.858516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.858516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.243449 (E_RNA) where: Base-Base interactions energy: -1171.453 where: short stacking energy: -480.383 Base-Backbone interact. energy: -3.165 local terms energy: -484.625457 where: bonds (distance) C4'-P energy: -87.577 bonds (distance) P-C4' energy: -86.167 flat angles C4'-P-C4' energy: -112.266 flat angles P-C4'-P energy: -54.973 tors. eta vs tors. theta energy: -143.642 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 511 Temperature: 1.100000 Total energy: -1628.415564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.415564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.535401 (E_RNA) where: Base-Base interactions energy: -1159.834 where: short stacking energy: -461.590 Base-Backbone interact. energy: 2.053 local terms energy: -472.754364 where: bonds (distance) C4'-P energy: -73.481 bonds (distance) P-C4' energy: -98.946 flat angles C4'-P-C4' energy: -102.483 flat angles P-C4'-P energy: -67.346 tors. eta vs tors. theta energy: -130.499 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 511 Temperature: 1.150000 Total energy: -1541.665517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.665517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.229090 (E_RNA) where: Base-Base interactions energy: -1081.186 where: short stacking energy: -446.527 Base-Backbone interact. energy: -2.194 local terms energy: -462.849167 where: bonds (distance) C4'-P energy: -104.377 bonds (distance) P-C4' energy: -65.792 flat angles C4'-P-C4' energy: -105.703 flat angles P-C4'-P energy: -56.867 tors. eta vs tors. theta energy: -130.109 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 511 Temperature: 1.200000 Total energy: -1479.463829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.463829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.323258 (E_RNA) where: Base-Base interactions energy: -1020.543 where: short stacking energy: -419.711 Base-Backbone interact. energy: -3.519 local terms energy: -459.261210 where: bonds (distance) C4'-P energy: -87.328 bonds (distance) P-C4' energy: -104.240 flat angles C4'-P-C4' energy: -108.690 flat angles P-C4'-P energy: -52.648 tors. eta vs tors. theta energy: -106.355 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 511 Temperature: 1.250000 Total energy: -1358.019761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.019761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.342140 (E_RNA) where: Base-Base interactions energy: -961.426 where: short stacking energy: -377.849 Base-Backbone interact. energy: -2.042 local terms energy: -407.873497 where: bonds (distance) C4'-P energy: -60.522 bonds (distance) P-C4' energy: -83.804 flat angles C4'-P-C4' energy: -104.130 flat angles P-C4'-P energy: -63.679 tors. eta vs tors. theta energy: -95.738 Dist. restrs. and SS energy: 13.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 511 Temperature: 1.300000 Total energy: -1318.575164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.575164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.993138 (E_RNA) where: Base-Base interactions energy: -917.608 where: short stacking energy: -393.978 Base-Backbone interact. energy: -0.934 local terms energy: -403.450230 where: bonds (distance) C4'-P energy: -88.413 bonds (distance) P-C4' energy: -74.691 flat angles C4'-P-C4' energy: -81.406 flat angles P-C4'-P energy: -49.903 tors. eta vs tors. theta energy: -109.037 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 511 Temperature: 1.350000 Total energy: -1241.383579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.383579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.387019 (E_RNA) where: Base-Base interactions energy: -889.171 where: short stacking energy: -335.274 Base-Backbone interact. energy: -1.267 local terms energy: -356.948718 where: bonds (distance) C4'-P energy: -64.141 bonds (distance) P-C4' energy: -72.789 flat angles C4'-P-C4' energy: -86.381 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -90.846 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 512 Temperature: 0.900000 Total energy: -1862.021166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.021166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.678994 (E_RNA) where: Base-Base interactions energy: -1307.467 where: short stacking energy: -581.502 Base-Backbone interact. energy: -0.862 local terms energy: -560.350759 where: bonds (distance) C4'-P energy: -92.046 bonds (distance) P-C4' energy: -110.835 flat angles C4'-P-C4' energy: -119.942 flat angles P-C4'-P energy: -79.026 tors. eta vs tors. theta energy: -158.501 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 512 Temperature: 0.950000 Total energy: -1776.384815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.384815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.865719 (E_RNA) where: Base-Base interactions energy: -1230.032 where: short stacking energy: -508.443 Base-Backbone interact. energy: -2.739 local terms energy: -544.094912 where: bonds (distance) C4'-P energy: -94.000 bonds (distance) P-C4' energy: -100.263 flat angles C4'-P-C4' energy: -118.405 flat angles P-C4'-P energy: -73.201 tors. eta vs tors. theta energy: -158.225 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 512 Temperature: 1.000000 Total energy: -1743.378520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.378520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.514022 (E_RNA) where: Base-Base interactions energy: -1218.657 where: short stacking energy: -505.476 Base-Backbone interact. energy: -3.374 local terms energy: -522.483482 where: bonds (distance) C4'-P energy: -92.739 bonds (distance) P-C4' energy: -103.351 flat angles C4'-P-C4' energy: -109.682 flat angles P-C4'-P energy: -74.548 tors. eta vs tors. theta energy: -142.163 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 512 Temperature: 1.050000 Total energy: -1661.442581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.442581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.095177 (E_RNA) where: Base-Base interactions energy: -1145.279 where: short stacking energy: -465.747 Base-Backbone interact. energy: -1.983 local terms energy: -515.833535 where: bonds (distance) C4'-P energy: -101.574 bonds (distance) P-C4' energy: -105.323 flat angles C4'-P-C4' energy: -101.953 flat angles P-C4'-P energy: -74.313 tors. eta vs tors. theta energy: -132.671 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 512 Temperature: 1.100000 Total energy: -1584.808579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.808579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.035635 (E_RNA) where: Base-Base interactions energy: -1092.067 where: short stacking energy: -444.672 Base-Backbone interact. energy: -2.642 local terms energy: -493.326407 where: bonds (distance) C4'-P energy: -84.206 bonds (distance) P-C4' energy: -110.603 flat angles C4'-P-C4' energy: -108.253 flat angles P-C4'-P energy: -69.579 tors. eta vs tors. theta energy: -120.685 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 512 Temperature: 1.150000 Total energy: -1599.460835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.460835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.915601 (E_RNA) where: Base-Base interactions energy: -1110.507 where: short stacking energy: -463.034 Base-Backbone interact. energy: -0.539 local terms energy: -495.870334 where: bonds (distance) C4'-P energy: -80.737 bonds (distance) P-C4' energy: -93.102 flat angles C4'-P-C4' energy: -104.706 flat angles P-C4'-P energy: -78.655 tors. eta vs tors. theta energy: -138.671 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 512 Temperature: 1.200000 Total energy: -1471.925765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.925765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.916622 (E_RNA) where: Base-Base interactions energy: -1007.195 where: short stacking energy: -395.944 Base-Backbone interact. energy: -1.329 local terms energy: -465.393477 where: bonds (distance) C4'-P energy: -103.047 bonds (distance) P-C4' energy: -87.075 flat angles C4'-P-C4' energy: -102.045 flat angles P-C4'-P energy: -58.140 tors. eta vs tors. theta energy: -115.087 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 512 Temperature: 1.250000 Total energy: -1382.230505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.230505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.686960 (E_RNA) where: Base-Base interactions energy: -961.497 where: short stacking energy: -400.745 Base-Backbone interact. energy: -1.414 local terms energy: -429.776448 where: bonds (distance) C4'-P energy: -88.018 bonds (distance) P-C4' energy: -94.097 flat angles C4'-P-C4' energy: -84.882 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -106.678 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 512 Temperature: 1.300000 Total energy: -1285.855379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.855379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.205733 (E_RNA) where: Base-Base interactions energy: -900.658 where: short stacking energy: -338.832 Base-Backbone interact. energy: 0.435 local terms energy: -392.983137 where: bonds (distance) C4'-P energy: -79.042 bonds (distance) P-C4' energy: -87.822 flat angles C4'-P-C4' energy: -88.873 flat angles P-C4'-P energy: -63.484 tors. eta vs tors. theta energy: -73.763 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 512 Temperature: 1.350000 Total energy: -1258.206743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.206743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.371110 (E_RNA) where: Base-Base interactions energy: -867.435 where: short stacking energy: -347.104 Base-Backbone interact. energy: 1.660 local terms energy: -403.596072 where: bonds (distance) C4'-P energy: -76.883 bonds (distance) P-C4' energy: -84.708 flat angles C4'-P-C4' energy: -97.777 flat angles P-C4'-P energy: -56.399 tors. eta vs tors. theta energy: -87.829 Dist. restrs. and SS energy: 11.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 513 Temperature: 0.900000 Total energy: -1846.450549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.450549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.714986 (E_RNA) where: Base-Base interactions energy: -1275.159 where: short stacking energy: -547.236 Base-Backbone interact. energy: -2.033 local terms energy: -576.522759 where: bonds (distance) C4'-P energy: -105.879 bonds (distance) P-C4' energy: -105.520 flat angles C4'-P-C4' energy: -119.367 flat angles P-C4'-P energy: -87.639 tors. eta vs tors. theta energy: -158.118 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 513 Temperature: 0.950000 Total energy: -1790.913511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.913511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.360819 (E_RNA) where: Base-Base interactions energy: -1225.787 where: short stacking energy: -518.408 Base-Backbone interact. energy: -1.782 local terms energy: -564.791356 where: bonds (distance) C4'-P energy: -98.018 bonds (distance) P-C4' energy: -103.188 flat angles C4'-P-C4' energy: -123.273 flat angles P-C4'-P energy: -91.741 tors. eta vs tors. theta energy: -148.571 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 513 Temperature: 1.000000 Total energy: -1745.528831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.528831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.418362 (E_RNA) where: Base-Base interactions energy: -1225.953 where: short stacking energy: -524.636 Base-Backbone interact. energy: -0.641 local terms energy: -520.824573 where: bonds (distance) C4'-P energy: -94.124 bonds (distance) P-C4' energy: -86.286 flat angles C4'-P-C4' energy: -109.485 flat angles P-C4'-P energy: -74.378 tors. eta vs tors. theta energy: -156.551 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 513 Temperature: 1.050000 Total energy: -1706.061082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.061082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.413194 (E_RNA) where: Base-Base interactions energy: -1200.279 where: short stacking energy: -485.976 Base-Backbone interact. energy: -3.743 local terms energy: -503.390961 where: bonds (distance) C4'-P energy: -83.408 bonds (distance) P-C4' energy: -97.973 flat angles C4'-P-C4' energy: -112.283 flat angles P-C4'-P energy: -73.843 tors. eta vs tors. theta energy: -135.885 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 513 Temperature: 1.100000 Total energy: -1630.618325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.618325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.140920 (E_RNA) where: Base-Base interactions energy: -1125.404 where: short stacking energy: -460.999 Base-Backbone interact. energy: -0.949 local terms energy: -505.788196 where: bonds (distance) C4'-P energy: -100.397 bonds (distance) P-C4' energy: -99.657 flat angles C4'-P-C4' energy: -106.086 flat angles P-C4'-P energy: -67.488 tors. eta vs tors. theta energy: -132.160 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 513 Temperature: 1.150000 Total energy: -1567.136328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.136328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.763570 (E_RNA) where: Base-Base interactions energy: -1075.731 where: short stacking energy: -434.115 Base-Backbone interact. energy: -2.830 local terms energy: -495.203040 where: bonds (distance) C4'-P energy: -91.861 bonds (distance) P-C4' energy: -88.351 flat angles C4'-P-C4' energy: -108.513 flat angles P-C4'-P energy: -69.009 tors. eta vs tors. theta energy: -137.469 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 513 Temperature: 1.200000 Total energy: -1458.946117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.946117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.630718 (E_RNA) where: Base-Base interactions energy: -1008.139 where: short stacking energy: -403.826 Base-Backbone interact. energy: -1.686 local terms energy: -451.806514 where: bonds (distance) C4'-P energy: -80.716 bonds (distance) P-C4' energy: -86.935 flat angles C4'-P-C4' energy: -105.016 flat angles P-C4'-P energy: -76.049 tors. eta vs tors. theta energy: -103.090 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 513 Temperature: 1.250000 Total energy: -1361.507579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.507579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.894554 (E_RNA) where: Base-Base interactions energy: -946.471 where: short stacking energy: -389.759 Base-Backbone interact. energy: 6.804 local terms energy: -434.227465 where: bonds (distance) C4'-P energy: -80.275 bonds (distance) P-C4' energy: -93.008 flat angles C4'-P-C4' energy: -94.321 flat angles P-C4'-P energy: -68.540 tors. eta vs tors. theta energy: -98.083 Dist. restrs. and SS energy: 12.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 513 Temperature: 1.300000 Total energy: -1252.368871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.368871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.646020 (E_RNA) where: Base-Base interactions energy: -870.064 where: short stacking energy: -346.029 Base-Backbone interact. energy: -4.165 local terms energy: -386.417403 where: bonds (distance) C4'-P energy: -67.413 bonds (distance) P-C4' energy: -80.822 flat angles C4'-P-C4' energy: -97.028 flat angles P-C4'-P energy: -57.521 tors. eta vs tors. theta energy: -83.634 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 513 Temperature: 1.350000 Total energy: -1259.011211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.011211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.099105 (E_RNA) where: Base-Base interactions energy: -887.371 where: short stacking energy: -328.232 Base-Backbone interact. energy: 3.776 local terms energy: -385.504409 where: bonds (distance) C4'-P energy: -72.429 bonds (distance) P-C4' energy: -79.104 flat angles C4'-P-C4' energy: -95.510 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -91.290 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 514 Temperature: 0.900000 Total energy: -1863.714255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.714255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.163980 (E_RNA) where: Base-Base interactions energy: -1298.121 where: short stacking energy: -559.012 Base-Backbone interact. energy: -0.379 local terms energy: -573.664227 where: bonds (distance) C4'-P energy: -98.787 bonds (distance) P-C4' energy: -102.302 flat angles C4'-P-C4' energy: -117.262 flat angles P-C4'-P energy: -99.139 tors. eta vs tors. theta energy: -156.174 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 514 Temperature: 0.950000 Total energy: -1791.638103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.638103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.644533 (E_RNA) where: Base-Base interactions energy: -1228.836 where: short stacking energy: -523.300 Base-Backbone interact. energy: -2.579 local terms energy: -563.229136 where: bonds (distance) C4'-P energy: -110.512 bonds (distance) P-C4' energy: -94.568 flat angles C4'-P-C4' energy: -128.808 flat angles P-C4'-P energy: -83.978 tors. eta vs tors. theta energy: -145.363 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 514 Temperature: 1.000000 Total energy: -1774.338749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.338749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.527378 (E_RNA) where: Base-Base interactions energy: -1241.122 where: short stacking energy: -523.967 Base-Backbone interact. energy: -3.716 local terms energy: -530.689849 where: bonds (distance) C4'-P energy: -84.768 bonds (distance) P-C4' energy: -99.303 flat angles C4'-P-C4' energy: -114.842 flat angles P-C4'-P energy: -80.467 tors. eta vs tors. theta energy: -151.309 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 514 Temperature: 1.050000 Total energy: -1681.563082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.563082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.653973 (E_RNA) where: Base-Base interactions energy: -1174.246 where: short stacking energy: -488.703 Base-Backbone interact. energy: -0.232 local terms energy: -508.176172 where: bonds (distance) C4'-P energy: -92.507 bonds (distance) P-C4' energy: -100.279 flat angles C4'-P-C4' energy: -105.046 flat angles P-C4'-P energy: -65.547 tors. eta vs tors. theta energy: -144.797 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 514 Temperature: 1.100000 Total energy: -1579.403339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.403339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.818156 (E_RNA) where: Base-Base interactions energy: -1104.304 where: short stacking energy: -425.613 Base-Backbone interact. energy: 1.192 local terms energy: -478.706967 where: bonds (distance) C4'-P energy: -99.725 bonds (distance) P-C4' energy: -91.443 flat angles C4'-P-C4' energy: -91.286 flat angles P-C4'-P energy: -80.069 tors. eta vs tors. theta energy: -116.184 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 514 Temperature: 1.150000 Total energy: -1532.980505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.980505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.490422 (E_RNA) where: Base-Base interactions energy: -1054.702 where: short stacking energy: -430.618 Base-Backbone interact. energy: -3.791 local terms energy: -481.997723 where: bonds (distance) C4'-P energy: -87.159 bonds (distance) P-C4' energy: -89.371 flat angles C4'-P-C4' energy: -111.863 flat angles P-C4'-P energy: -65.028 tors. eta vs tors. theta energy: -128.577 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 514 Temperature: 1.200000 Total energy: -1457.357543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.357543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.110914 (E_RNA) where: Base-Base interactions energy: -1013.510 where: short stacking energy: -416.731 Base-Backbone interact. energy: -0.502 local terms energy: -446.098499 where: bonds (distance) C4'-P energy: -83.694 bonds (distance) P-C4' energy: -85.929 flat angles C4'-P-C4' energy: -99.411 flat angles P-C4'-P energy: -62.497 tors. eta vs tors. theta energy: -114.567 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 514 Temperature: 1.250000 Total energy: -1293.543702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.543702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.972920 (E_RNA) where: Base-Base interactions energy: -901.526 where: short stacking energy: -348.353 Base-Backbone interact. energy: 1.578 local terms energy: -405.024307 where: bonds (distance) C4'-P energy: -80.228 bonds (distance) P-C4' energy: -82.030 flat angles C4'-P-C4' energy: -88.568 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -105.396 Dist. restrs. and SS energy: 11.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 514 Temperature: 1.300000 Total energy: -1338.976178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.976178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.036335 (E_RNA) where: Base-Base interactions energy: -924.395 where: short stacking energy: -356.784 Base-Backbone interact. energy: -3.510 local terms energy: -415.130869 where: bonds (distance) C4'-P energy: -73.678 bonds (distance) P-C4' energy: -81.150 flat angles C4'-P-C4' energy: -106.382 flat angles P-C4'-P energy: -55.365 tors. eta vs tors. theta energy: -98.556 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 514 Temperature: 1.350000 Total energy: -1246.569907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.569907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.372476 (E_RNA) where: Base-Base interactions energy: -876.876 where: short stacking energy: -353.049 Base-Backbone interact. energy: -1.554 local terms energy: -380.942404 where: bonds (distance) C4'-P energy: -88.226 bonds (distance) P-C4' energy: -75.238 flat angles C4'-P-C4' energy: -87.863 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -90.637 Dist. restrs. and SS energy: 12.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 515 Temperature: 0.900000 Total energy: -1876.487243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.487243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.884550 (E_RNA) where: Base-Base interactions energy: -1307.462 where: short stacking energy: -544.361 Base-Backbone interact. energy: -1.978 local terms energy: -573.444368 where: bonds (distance) C4'-P energy: -96.670 bonds (distance) P-C4' energy: -112.801 flat angles C4'-P-C4' energy: -123.780 flat angles P-C4'-P energy: -83.100 tors. eta vs tors. theta energy: -157.094 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 515 Temperature: 0.950000 Total energy: -1759.110349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.110349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.192716 (E_RNA) where: Base-Base interactions energy: -1229.588 where: short stacking energy: -509.071 Base-Backbone interact. energy: -4.673 local terms energy: -527.931821 where: bonds (distance) C4'-P energy: -87.460 bonds (distance) P-C4' energy: -106.575 flat angles C4'-P-C4' energy: -121.563 flat angles P-C4'-P energy: -68.205 tors. eta vs tors. theta energy: -144.129 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 515 Temperature: 1.000000 Total energy: -1766.387909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.387909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.603869 (E_RNA) where: Base-Base interactions energy: -1225.604 where: short stacking energy: -519.691 Base-Backbone interact. energy: -3.136 local terms energy: -539.863193 where: bonds (distance) C4'-P energy: -90.553 bonds (distance) P-C4' energy: -110.929 flat angles C4'-P-C4' energy: -114.150 flat angles P-C4'-P energy: -79.994 tors. eta vs tors. theta energy: -144.237 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 515 Temperature: 1.050000 Total energy: -1703.003193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.003193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.989793 (E_RNA) where: Base-Base interactions energy: -1172.012 where: short stacking energy: -499.365 Base-Backbone interact. energy: -3.059 local terms energy: -528.918537 where: bonds (distance) C4'-P energy: -89.376 bonds (distance) P-C4' energy: -96.420 flat angles C4'-P-C4' energy: -116.483 flat angles P-C4'-P energy: -73.481 tors. eta vs tors. theta energy: -153.159 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 515 Temperature: 1.100000 Total energy: -1596.849632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.849632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.324175 (E_RNA) where: Base-Base interactions energy: -1146.509 where: short stacking energy: -471.063 Base-Backbone interact. energy: -0.245 local terms energy: -453.570100 where: bonds (distance) C4'-P energy: -87.829 bonds (distance) P-C4' energy: -70.519 flat angles C4'-P-C4' energy: -112.277 flat angles P-C4'-P energy: -60.810 tors. eta vs tors. theta energy: -122.135 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 515 Temperature: 1.150000 Total energy: -1501.194657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.194657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.759698 (E_RNA) where: Base-Base interactions energy: -1034.270 where: short stacking energy: -422.284 Base-Backbone interact. energy: -5.535 local terms energy: -462.954937 where: bonds (distance) C4'-P energy: -66.635 bonds (distance) P-C4' energy: -98.177 flat angles C4'-P-C4' energy: -109.228 flat angles P-C4'-P energy: -69.711 tors. eta vs tors. theta energy: -119.204 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 515 Temperature: 1.200000 Total energy: -1507.117226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.117226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.285146 (E_RNA) where: Base-Base interactions energy: -1056.940 where: short stacking energy: -428.909 Base-Backbone interact. energy: -0.393 local terms energy: -455.951556 where: bonds (distance) C4'-P energy: -77.175 bonds (distance) P-C4' energy: -83.319 flat angles C4'-P-C4' energy: -96.992 flat angles P-C4'-P energy: -75.755 tors. eta vs tors. theta energy: -122.711 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 515 Temperature: 1.250000 Total energy: -1384.451147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.451147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.120467 (E_RNA) where: Base-Base interactions energy: -998.389 where: short stacking energy: -404.949 Base-Backbone interact. energy: 2.723 local terms energy: -397.454421 where: bonds (distance) C4'-P energy: -77.257 bonds (distance) P-C4' energy: -84.293 flat angles C4'-P-C4' energy: -88.847 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -103.962 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 515 Temperature: 1.300000 Total energy: -1288.060854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.060854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.534372 (E_RNA) where: Base-Base interactions energy: -908.866 where: short stacking energy: -364.370 Base-Backbone interact. energy: 7.541 local terms energy: -401.209499 where: bonds (distance) C4'-P energy: -78.442 bonds (distance) P-C4' energy: -85.534 flat angles C4'-P-C4' energy: -91.519 flat angles P-C4'-P energy: -54.096 tors. eta vs tors. theta energy: -91.619 Dist. restrs. and SS energy: 14.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 515 Temperature: 1.350000 Total energy: -1223.507493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.507493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.493107 (E_RNA) where: Base-Base interactions energy: -891.308 where: short stacking energy: -346.496 Base-Backbone interact. energy: 3.149 local terms energy: -340.334988 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -70.797 flat angles C4'-P-C4' energy: -92.185 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -71.786 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 516 Temperature: 0.900000 Total energy: -1890.360453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.360453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.072951 (E_RNA) where: Base-Base interactions energy: -1327.001 where: short stacking energy: -565.750 Base-Backbone interact. energy: -1.456 local terms energy: -568.616064 where: bonds (distance) C4'-P energy: -94.746 bonds (distance) P-C4' energy: -102.152 flat angles C4'-P-C4' energy: -128.305 flat angles P-C4'-P energy: -81.080 tors. eta vs tors. theta energy: -162.333 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 516 Temperature: 0.950000 Total energy: -1799.610527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.610527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.371347 (E_RNA) where: Base-Base interactions energy: -1272.714 where: short stacking energy: -524.749 Base-Backbone interact. energy: 1.327 local terms energy: -529.984859 where: bonds (distance) C4'-P energy: -101.902 bonds (distance) P-C4' energy: -93.120 flat angles C4'-P-C4' energy: -120.161 flat angles P-C4'-P energy: -68.636 tors. eta vs tors. theta energy: -146.166 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 516 Temperature: 1.000000 Total energy: -1740.020691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.020691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.934721 (E_RNA) where: Base-Base interactions energy: -1204.448 where: short stacking energy: -517.712 Base-Backbone interact. energy: -2.857 local terms energy: -533.629391 where: bonds (distance) C4'-P energy: -96.948 bonds (distance) P-C4' energy: -93.793 flat angles C4'-P-C4' energy: -120.124 flat angles P-C4'-P energy: -75.729 tors. eta vs tors. theta energy: -147.035 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 516 Temperature: 1.050000 Total energy: -1708.966797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.966797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.306436 (E_RNA) where: Base-Base interactions energy: -1180.467 where: short stacking energy: -507.880 Base-Backbone interact. energy: -1.035 local terms energy: -529.804259 where: bonds (distance) C4'-P energy: -87.262 bonds (distance) P-C4' energy: -107.698 flat angles C4'-P-C4' energy: -106.477 flat angles P-C4'-P energy: -80.236 tors. eta vs tors. theta energy: -148.131 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 516 Temperature: 1.100000 Total energy: -1615.501024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.501024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.835144 (E_RNA) where: Base-Base interactions energy: -1129.484 where: short stacking energy: -456.027 Base-Backbone interact. energy: -4.206 local terms energy: -484.144803 where: bonds (distance) C4'-P energy: -91.024 bonds (distance) P-C4' energy: -96.481 flat angles C4'-P-C4' energy: -106.884 flat angles P-C4'-P energy: -63.884 tors. eta vs tors. theta energy: -125.872 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 516 Temperature: 1.150000 Total energy: -1457.117037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.117037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.024276 (E_RNA) where: Base-Base interactions energy: -1019.188 where: short stacking energy: -397.569 Base-Backbone interact. energy: -1.356 local terms energy: -439.480467 where: bonds (distance) C4'-P energy: -100.094 bonds (distance) P-C4' energy: -84.339 flat angles C4'-P-C4' energy: -95.221 flat angles P-C4'-P energy: -56.276 tors. eta vs tors. theta energy: -103.550 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 516 Temperature: 1.200000 Total energy: -1476.355465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.355465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.931105 (E_RNA) where: Base-Base interactions energy: -1030.848 where: short stacking energy: -412.109 Base-Backbone interact. energy: -0.863 local terms energy: -453.220255 where: bonds (distance) C4'-P energy: -81.673 bonds (distance) P-C4' energy: -88.773 flat angles C4'-P-C4' energy: -94.773 flat angles P-C4'-P energy: -62.751 tors. eta vs tors. theta energy: -125.251 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 516 Temperature: 1.250000 Total energy: -1308.665031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.665031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.577768 (E_RNA) where: Base-Base interactions energy: -902.793 where: short stacking energy: -358.644 Base-Backbone interact. energy: -3.251 local terms energy: -409.533502 where: bonds (distance) C4'-P energy: -81.545 bonds (distance) P-C4' energy: -88.277 flat angles C4'-P-C4' energy: -101.603 flat angles P-C4'-P energy: -54.739 tors. eta vs tors. theta energy: -83.370 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 516 Temperature: 1.300000 Total energy: -1259.709283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.709283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.706035 (E_RNA) where: Base-Base interactions energy: -869.685 where: short stacking energy: -338.760 Base-Backbone interact. energy: 0.769 local terms energy: -404.790819 where: bonds (distance) C4'-P energy: -91.176 bonds (distance) P-C4' energy: -96.910 flat angles C4'-P-C4' energy: -91.375 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -87.905 Dist. restrs. and SS energy: 13.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 516 Temperature: 1.350000 Total energy: -1239.806614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.806614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.340616 (E_RNA) where: Base-Base interactions energy: -863.827 where: short stacking energy: -348.809 Base-Backbone interact. energy: 0.299 local terms energy: -387.812618 where: bonds (distance) C4'-P energy: -75.848 bonds (distance) P-C4' energy: -83.593 flat angles C4'-P-C4' energy: -90.086 flat angles P-C4'-P energy: -51.982 tors. eta vs tors. theta energy: -86.304 Dist. restrs. and SS energy: 11.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 517 Temperature: 0.900000 Total energy: -1885.797818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.797818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.431862 (E_RNA) where: Base-Base interactions energy: -1303.075 where: short stacking energy: -563.519 Base-Backbone interact. energy: -2.448 local terms energy: -587.909132 where: bonds (distance) C4'-P energy: -103.643 bonds (distance) P-C4' energy: -118.439 flat angles C4'-P-C4' energy: -128.570 flat angles P-C4'-P energy: -81.561 tors. eta vs tors. theta energy: -155.695 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 517 Temperature: 0.950000 Total energy: -1824.208645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.208645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.875627 (E_RNA) where: Base-Base interactions energy: -1271.106 where: short stacking energy: -526.588 Base-Backbone interact. energy: -2.731 local terms energy: -552.038761 where: bonds (distance) C4'-P energy: -107.789 bonds (distance) P-C4' energy: -101.028 flat angles C4'-P-C4' energy: -111.808 flat angles P-C4'-P energy: -82.203 tors. eta vs tors. theta energy: -149.211 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 517 Temperature: 1.000000 Total energy: -1749.242374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.242374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.369878 (E_RNA) where: Base-Base interactions energy: -1224.694 where: short stacking energy: -510.321 Base-Backbone interact. energy: -3.597 local terms energy: -523.079361 where: bonds (distance) C4'-P energy: -89.458 bonds (distance) P-C4' energy: -94.948 flat angles C4'-P-C4' energy: -115.590 flat angles P-C4'-P energy: -77.294 tors. eta vs tors. theta energy: -145.789 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 517 Temperature: 1.050000 Total energy: -1702.483440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.483440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.579830 (E_RNA) where: Base-Base interactions energy: -1196.835 where: short stacking energy: -505.390 Base-Backbone interact. energy: -3.788 local terms energy: -505.956628 where: bonds (distance) C4'-P energy: -89.901 bonds (distance) P-C4' energy: -96.010 flat angles C4'-P-C4' energy: -107.883 flat angles P-C4'-P energy: -66.050 tors. eta vs tors. theta energy: -146.113 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 517 Temperature: 1.100000 Total energy: -1653.877574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.877574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.328807 (E_RNA) where: Base-Base interactions energy: -1142.912 where: short stacking energy: -483.391 Base-Backbone interact. energy: 0.125 local terms energy: -513.542077 where: bonds (distance) C4'-P energy: -88.890 bonds (distance) P-C4' energy: -107.483 flat angles C4'-P-C4' energy: -107.725 flat angles P-C4'-P energy: -65.964 tors. eta vs tors. theta energy: -143.480 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 517 Temperature: 1.150000 Total energy: -1542.897610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.897610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.691623 (E_RNA) where: Base-Base interactions energy: -1065.234 where: short stacking energy: -451.221 Base-Backbone interact. energy: -1.013 local terms energy: -485.444824 where: bonds (distance) C4'-P energy: -87.719 bonds (distance) P-C4' energy: -99.943 flat angles C4'-P-C4' energy: -105.391 flat angles P-C4'-P energy: -59.256 tors. eta vs tors. theta energy: -133.136 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 517 Temperature: 1.200000 Total energy: -1411.201341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.201341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.720525 (E_RNA) where: Base-Base interactions energy: -1005.243 where: short stacking energy: -392.611 Base-Backbone interact. energy: 4.081 local terms energy: -411.557805 where: bonds (distance) C4'-P energy: -91.172 bonds (distance) P-C4' energy: -73.806 flat angles C4'-P-C4' energy: -90.289 flat angles P-C4'-P energy: -59.070 tors. eta vs tors. theta energy: -97.221 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 517 Temperature: 1.250000 Total energy: -1328.435822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.435822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.435123 (E_RNA) where: Base-Base interactions energy: -929.707 where: short stacking energy: -379.599 Base-Backbone interact. energy: -1.003 local terms energy: -405.725733 where: bonds (distance) C4'-P energy: -85.697 bonds (distance) P-C4' energy: -81.801 flat angles C4'-P-C4' energy: -92.026 flat angles P-C4'-P energy: -56.597 tors. eta vs tors. theta energy: -89.605 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 517 Temperature: 1.300000 Total energy: -1298.687065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.687065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.586939 (E_RNA) where: Base-Base interactions energy: -907.904 where: short stacking energy: -381.280 Base-Backbone interact. energy: -2.956 local terms energy: -400.726917 where: bonds (distance) C4'-P energy: -69.427 bonds (distance) P-C4' energy: -78.890 flat angles C4'-P-C4' energy: -94.533 flat angles P-C4'-P energy: -52.150 tors. eta vs tors. theta energy: -105.727 Dist. restrs. and SS energy: 12.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 517 Temperature: 1.350000 Total energy: -1272.449260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.449260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.988396 (E_RNA) where: Base-Base interactions energy: -884.324 where: short stacking energy: -345.823 Base-Backbone interact. energy: -1.252 local terms energy: -395.412356 where: bonds (distance) C4'-P energy: -89.833 bonds (distance) P-C4' energy: -81.575 flat angles C4'-P-C4' energy: -88.069 flat angles P-C4'-P energy: -55.464 tors. eta vs tors. theta energy: -80.471 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 518 Temperature: 0.900000 Total energy: -1872.956800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.956800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.563406 (E_RNA) where: Base-Base interactions energy: -1301.891 where: short stacking energy: -565.921 Base-Backbone interact. energy: 2.099 local terms energy: -579.770753 where: bonds (distance) C4'-P energy: -100.139 bonds (distance) P-C4' energy: -113.891 flat angles C4'-P-C4' energy: -120.640 flat angles P-C4'-P energy: -84.775 tors. eta vs tors. theta energy: -160.326 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 518 Temperature: 0.950000 Total energy: -1804.965669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.965669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.749808 (E_RNA) where: Base-Base interactions energy: -1272.681 where: short stacking energy: -533.533 Base-Backbone interact. energy: -1.116 local terms energy: -531.952586 where: bonds (distance) C4'-P energy: -102.610 bonds (distance) P-C4' energy: -103.799 flat angles C4'-P-C4' energy: -121.880 flat angles P-C4'-P energy: -71.763 tors. eta vs tors. theta energy: -131.901 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 518 Temperature: 1.000000 Total energy: -1748.651018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.651018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.967476 (E_RNA) where: Base-Base interactions energy: -1216.957 where: short stacking energy: -516.412 Base-Backbone interact. energy: -1.196 local terms energy: -531.814438 where: bonds (distance) C4'-P energy: -92.136 bonds (distance) P-C4' energy: -83.943 flat angles C4'-P-C4' energy: -113.864 flat angles P-C4'-P energy: -82.048 tors. eta vs tors. theta energy: -159.824 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 518 Temperature: 1.050000 Total energy: -1709.027941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.027941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.058387 (E_RNA) where: Base-Base interactions energy: -1207.981 where: short stacking energy: -495.134 Base-Backbone interact. energy: -2.143 local terms energy: -499.934347 where: bonds (distance) C4'-P energy: -102.417 bonds (distance) P-C4' energy: -77.140 flat angles C4'-P-C4' energy: -102.332 flat angles P-C4'-P energy: -73.657 tors. eta vs tors. theta energy: -144.388 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 518 Temperature: 1.100000 Total energy: -1656.582260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.582260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.202152 (E_RNA) where: Base-Base interactions energy: -1161.585 where: short stacking energy: -490.027 Base-Backbone interact. energy: -3.763 local terms energy: -493.854922 where: bonds (distance) C4'-P energy: -88.543 bonds (distance) P-C4' energy: -94.600 flat angles C4'-P-C4' energy: -108.350 flat angles P-C4'-P energy: -55.971 tors. eta vs tors. theta energy: -146.392 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 518 Temperature: 1.150000 Total energy: -1548.453387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.453387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.038739 (E_RNA) where: Base-Base interactions energy: -1094.132 where: short stacking energy: -457.043 Base-Backbone interact. energy: 1.067 local terms energy: -465.973570 where: bonds (distance) C4'-P energy: -95.870 bonds (distance) P-C4' energy: -90.268 flat angles C4'-P-C4' energy: -96.311 flat angles P-C4'-P energy: -53.173 tors. eta vs tors. theta energy: -130.351 Dist. restrs. and SS energy: 10.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 518 Temperature: 1.200000 Total energy: -1427.575850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.575850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.371764 (E_RNA) where: Base-Base interactions energy: -1009.088 where: short stacking energy: -413.047 Base-Backbone interact. energy: -0.666 local terms energy: -420.617753 where: bonds (distance) C4'-P energy: -74.402 bonds (distance) P-C4' energy: -77.810 flat angles C4'-P-C4' energy: -110.553 flat angles P-C4'-P energy: -60.400 tors. eta vs tors. theta energy: -97.453 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 518 Temperature: 1.250000 Total energy: -1370.266563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.266563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.958337 (E_RNA) where: Base-Base interactions energy: -976.035 where: short stacking energy: -373.716 Base-Backbone interact. energy: 6.209 local terms energy: -410.131897 where: bonds (distance) C4'-P energy: -73.380 bonds (distance) P-C4' energy: -83.916 flat angles C4'-P-C4' energy: -89.169 flat angles P-C4'-P energy: -67.433 tors. eta vs tors. theta energy: -96.234 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 518 Temperature: 1.300000 Total energy: -1294.840577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.840577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.220332 (E_RNA) where: Base-Base interactions energy: -907.291 where: short stacking energy: -362.457 Base-Backbone interact. energy: 4.387 local terms energy: -407.316990 where: bonds (distance) C4'-P energy: -80.961 bonds (distance) P-C4' energy: -86.156 flat angles C4'-P-C4' energy: -81.744 flat angles P-C4'-P energy: -58.697 tors. eta vs tors. theta energy: -99.759 Dist. restrs. and SS energy: 15.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 518 Temperature: 1.350000 Total energy: -1234.402228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.402228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.548755 (E_RNA) where: Base-Base interactions energy: -868.311 where: short stacking energy: -316.318 Base-Backbone interact. energy: 2.202 local terms energy: -378.439604 where: bonds (distance) C4'-P energy: -90.778 bonds (distance) P-C4' energy: -85.577 flat angles C4'-P-C4' energy: -85.591 flat angles P-C4'-P energy: -48.838 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 519 Temperature: 0.900000 Total energy: -1871.854180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.854180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.738532 (E_RNA) where: Base-Base interactions energy: -1299.516 where: short stacking energy: -574.770 Base-Backbone interact. energy: -0.695 local terms energy: -578.527375 where: bonds (distance) C4'-P energy: -99.736 bonds (distance) P-C4' energy: -98.642 flat angles C4'-P-C4' energy: -125.620 flat angles P-C4'-P energy: -93.193 tors. eta vs tors. theta energy: -161.337 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 519 Temperature: 0.950000 Total energy: -1789.467994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.467994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.559429 (E_RNA) where: Base-Base interactions energy: -1249.969 where: short stacking energy: -507.641 Base-Backbone interact. energy: 0.091 local terms energy: -540.681256 where: bonds (distance) C4'-P energy: -92.742 bonds (distance) P-C4' energy: -103.271 flat angles C4'-P-C4' energy: -119.136 flat angles P-C4'-P energy: -83.690 tors. eta vs tors. theta energy: -141.843 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 519 Temperature: 1.000000 Total energy: -1703.021079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.021079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.516526 (E_RNA) where: Base-Base interactions energy: -1176.670 where: short stacking energy: -484.659 Base-Backbone interact. energy: -2.656 local terms energy: -526.190942 where: bonds (distance) C4'-P energy: -81.677 bonds (distance) P-C4' energy: -98.335 flat angles C4'-P-C4' energy: -118.095 flat angles P-C4'-P energy: -75.944 tors. eta vs tors. theta energy: -152.140 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 519 Temperature: 1.050000 Total energy: -1629.278569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.278569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.782277 (E_RNA) where: Base-Base interactions energy: -1130.346 where: short stacking energy: -471.869 Base-Backbone interact. energy: -1.772 local terms energy: -498.664977 where: bonds (distance) C4'-P energy: -84.544 bonds (distance) P-C4' energy: -104.123 flat angles C4'-P-C4' energy: -114.583 flat angles P-C4'-P energy: -69.821 tors. eta vs tors. theta energy: -125.595 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 519 Temperature: 1.100000 Total energy: -1648.668298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.668298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.688697 (E_RNA) where: Base-Base interactions energy: -1168.249 where: short stacking energy: -456.616 Base-Backbone interact. energy: -2.598 local terms energy: -479.840776 where: bonds (distance) C4'-P energy: -77.981 bonds (distance) P-C4' energy: -98.692 flat angles C4'-P-C4' energy: -112.358 flat angles P-C4'-P energy: -63.925 tors. eta vs tors. theta energy: -126.885 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 519 Temperature: 1.150000 Total energy: -1561.057233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.057233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.082510 (E_RNA) where: Base-Base interactions energy: -1097.547 where: short stacking energy: -469.568 Base-Backbone interact. energy: 0.276 local terms energy: -473.810965 where: bonds (distance) C4'-P energy: -71.586 bonds (distance) P-C4' energy: -101.505 flat angles C4'-P-C4' energy: -104.916 flat angles P-C4'-P energy: -70.315 tors. eta vs tors. theta energy: -125.490 Dist. restrs. and SS energy: 10.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 519 Temperature: 1.200000 Total energy: -1403.467765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.467765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.136559 (E_RNA) where: Base-Base interactions energy: -969.979 where: short stacking energy: -368.483 Base-Backbone interact. energy: 1.440 local terms energy: -438.597381 where: bonds (distance) C4'-P energy: -99.702 bonds (distance) P-C4' energy: -93.124 flat angles C4'-P-C4' energy: -95.283 flat angles P-C4'-P energy: -63.213 tors. eta vs tors. theta energy: -87.275 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 519 Temperature: 1.250000 Total energy: -1346.556077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.556077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.619597 (E_RNA) where: Base-Base interactions energy: -921.150 where: short stacking energy: -365.926 Base-Backbone interact. energy: -1.634 local terms energy: -430.835409 where: bonds (distance) C4'-P energy: -78.368 bonds (distance) P-C4' energy: -101.327 flat angles C4'-P-C4' energy: -107.777 flat angles P-C4'-P energy: -59.997 tors. eta vs tors. theta energy: -83.366 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 519 Temperature: 1.300000 Total energy: -1302.347617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.347617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.290928 (E_RNA) where: Base-Base interactions energy: -925.209 where: short stacking energy: -393.817 Base-Backbone interact. energy: -1.675 local terms energy: -383.407000 where: bonds (distance) C4'-P energy: -67.623 bonds (distance) P-C4' energy: -74.448 flat angles C4'-P-C4' energy: -81.553 flat angles P-C4'-P energy: -58.886 tors. eta vs tors. theta energy: -100.897 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 519 Temperature: 1.350000 Total energy: -1260.247734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.247734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.830975 (E_RNA) where: Base-Base interactions energy: -908.591 where: short stacking energy: -364.106 Base-Backbone interact. energy: 0.659 local terms energy: -372.899641 where: bonds (distance) C4'-P energy: -71.195 bonds (distance) P-C4' energy: -74.395 flat angles C4'-P-C4' energy: -76.318 flat angles P-C4'-P energy: -55.642 tors. eta vs tors. theta energy: -95.350 Dist. restrs. and SS energy: 20.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 520 Temperature: 0.900000 Total energy: -1868.818297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.818297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.093289 (E_RNA) where: Base-Base interactions energy: -1306.763 where: short stacking energy: -578.850 Base-Backbone interact. energy: -3.224 local terms energy: -566.105554 where: bonds (distance) C4'-P energy: -100.605 bonds (distance) P-C4' energy: -99.940 flat angles C4'-P-C4' energy: -115.763 flat angles P-C4'-P energy: -80.521 tors. eta vs tors. theta energy: -169.277 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 520 Temperature: 0.950000 Total energy: -1830.116963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.116963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.239897 (E_RNA) where: Base-Base interactions energy: -1270.960 where: short stacking energy: -507.380 Base-Backbone interact. energy: -3.251 local terms energy: -557.029328 where: bonds (distance) C4'-P energy: -110.913 bonds (distance) P-C4' energy: -103.021 flat angles C4'-P-C4' energy: -113.311 flat angles P-C4'-P energy: -81.182 tors. eta vs tors. theta energy: -148.603 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 520 Temperature: 1.000000 Total energy: -1679.462875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.462875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.982942 (E_RNA) where: Base-Base interactions energy: -1185.686 where: short stacking energy: -485.309 Base-Backbone interact. energy: -0.435 local terms energy: -494.862093 where: bonds (distance) C4'-P energy: -91.581 bonds (distance) P-C4' energy: -103.372 flat angles C4'-P-C4' energy: -115.881 flat angles P-C4'-P energy: -59.338 tors. eta vs tors. theta energy: -124.690 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 520 Temperature: 1.050000 Total energy: -1708.173943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.173943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.731562 (E_RNA) where: Base-Base interactions energy: -1180.607 where: short stacking energy: -513.510 Base-Backbone interact. energy: -1.310 local terms energy: -527.814723 where: bonds (distance) C4'-P energy: -92.320 bonds (distance) P-C4' energy: -98.128 flat angles C4'-P-C4' energy: -114.134 flat angles P-C4'-P energy: -72.827 tors. eta vs tors. theta energy: -150.406 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 520 Temperature: 1.100000 Total energy: -1595.312702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.312702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.559440 (E_RNA) where: Base-Base interactions energy: -1116.190 where: short stacking energy: -438.877 Base-Backbone interact. energy: -2.836 local terms energy: -477.532608 where: bonds (distance) C4'-P energy: -98.916 bonds (distance) P-C4' energy: -90.822 flat angles C4'-P-C4' energy: -107.250 flat angles P-C4'-P energy: -54.960 tors. eta vs tors. theta energy: -125.586 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 520 Temperature: 1.150000 Total energy: -1545.716244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.716244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.726038 (E_RNA) where: Base-Base interactions energy: -1089.356 where: short stacking energy: -426.558 Base-Backbone interact. energy: -2.179 local terms energy: -463.191181 where: bonds (distance) C4'-P energy: -83.931 bonds (distance) P-C4' energy: -82.513 flat angles C4'-P-C4' energy: -101.758 flat angles P-C4'-P energy: -77.647 tors. eta vs tors. theta energy: -117.342 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 520 Temperature: 1.200000 Total energy: -1432.366766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.366766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.593724 (E_RNA) where: Base-Base interactions energy: -999.366 where: short stacking energy: -406.348 Base-Backbone interact. energy: -1.402 local terms energy: -434.825748 where: bonds (distance) C4'-P energy: -73.484 bonds (distance) P-C4' energy: -90.497 flat angles C4'-P-C4' energy: -94.245 flat angles P-C4'-P energy: -75.277 tors. eta vs tors. theta energy: -101.323 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 520 Temperature: 1.250000 Total energy: -1321.897535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.897535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.884680 (E_RNA) where: Base-Base interactions energy: -914.556 where: short stacking energy: -362.224 Base-Backbone interact. energy: 0.707 local terms energy: -418.035707 where: bonds (distance) C4'-P energy: -93.736 bonds (distance) P-C4' energy: -73.600 flat angles C4'-P-C4' energy: -98.122 flat angles P-C4'-P energy: -59.808 tors. eta vs tors. theta energy: -92.769 Dist. restrs. and SS energy: 9.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 520 Temperature: 1.300000 Total energy: -1329.827383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.827383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.939977 (E_RNA) where: Base-Base interactions energy: -901.353 where: short stacking energy: -370.464 Base-Backbone interact. energy: -0.610 local terms energy: -433.976730 where: bonds (distance) C4'-P energy: -89.808 bonds (distance) P-C4' energy: -90.091 flat angles C4'-P-C4' energy: -83.350 flat angles P-C4'-P energy: -64.636 tors. eta vs tors. theta energy: -106.092 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 520 Temperature: 1.350000 Total energy: -1233.037736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.037736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.744120 (E_RNA) where: Base-Base interactions energy: -878.058 where: short stacking energy: -362.313 Base-Backbone interact. energy: 3.580 local terms energy: -371.265261 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -78.813 flat angles C4'-P-C4' energy: -88.304 flat angles P-C4'-P energy: -56.162 tors. eta vs tors. theta energy: -84.620 Dist. restrs. and SS energy: 12.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 521 Temperature: 0.900000 Total energy: -1854.220791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.220791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.963215 (E_RNA) where: Base-Base interactions energy: -1283.569 where: short stacking energy: -563.260 Base-Backbone interact. energy: -3.226 local terms energy: -575.167987 where: bonds (distance) C4'-P energy: -98.956 bonds (distance) P-C4' energy: -102.449 flat angles C4'-P-C4' energy: -120.931 flat angles P-C4'-P energy: -82.651 tors. eta vs tors. theta energy: -170.180 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 521 Temperature: 0.950000 Total energy: -1825.872964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.872964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.754051 (E_RNA) where: Base-Base interactions energy: -1285.096 where: short stacking energy: -521.520 Base-Backbone interact. energy: -3.179 local terms energy: -538.478952 where: bonds (distance) C4'-P energy: -93.852 bonds (distance) P-C4' energy: -104.033 flat angles C4'-P-C4' energy: -120.721 flat angles P-C4'-P energy: -70.953 tors. eta vs tors. theta energy: -148.920 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 521 Temperature: 1.000000 Total energy: -1676.864197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.864197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.967380 (E_RNA) where: Base-Base interactions energy: -1155.244 where: short stacking energy: -484.426 Base-Backbone interact. energy: -4.678 local terms energy: -520.045276 where: bonds (distance) C4'-P energy: -95.401 bonds (distance) P-C4' energy: -106.649 flat angles C4'-P-C4' energy: -117.379 flat angles P-C4'-P energy: -70.922 tors. eta vs tors. theta energy: -129.695 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 521 Temperature: 1.050000 Total energy: -1649.816637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.816637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.981031 (E_RNA) where: Base-Base interactions energy: -1138.369 where: short stacking energy: -493.464 Base-Backbone interact. energy: 4.082 local terms energy: -517.693871 where: bonds (distance) C4'-P energy: -91.761 bonds (distance) P-C4' energy: -95.341 flat angles C4'-P-C4' energy: -102.671 flat angles P-C4'-P energy: -76.801 tors. eta vs tors. theta energy: -151.120 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 521 Temperature: 1.100000 Total energy: -1581.807203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.807203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.705197 (E_RNA) where: Base-Base interactions energy: -1124.963 where: short stacking energy: -444.878 Base-Backbone interact. energy: -4.516 local terms energy: -454.225818 where: bonds (distance) C4'-P energy: -78.525 bonds (distance) P-C4' energy: -84.629 flat angles C4'-P-C4' energy: -105.971 flat angles P-C4'-P energy: -53.417 tors. eta vs tors. theta energy: -131.684 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 521 Temperature: 1.150000 Total energy: -1524.427045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.427045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.121682 (E_RNA) where: Base-Base interactions energy: -1043.045 where: short stacking energy: -430.697 Base-Backbone interact. energy: 0.789 local terms energy: -490.865130 where: bonds (distance) C4'-P energy: -96.194 bonds (distance) P-C4' energy: -97.343 flat angles C4'-P-C4' energy: -103.530 flat angles P-C4'-P energy: -62.031 tors. eta vs tors. theta energy: -131.767 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 521 Temperature: 1.200000 Total energy: -1427.616130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.616130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.948754 (E_RNA) where: Base-Base interactions energy: -989.971 where: short stacking energy: -423.275 Base-Backbone interact. energy: -2.942 local terms energy: -445.035781 where: bonds (distance) C4'-P energy: -78.074 bonds (distance) P-C4' energy: -96.982 flat angles C4'-P-C4' energy: -97.332 flat angles P-C4'-P energy: -70.083 tors. eta vs tors. theta energy: -102.565 Dist. restrs. and SS energy: 10.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 521 Temperature: 1.250000 Total energy: -1354.927248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.927248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.592727 (E_RNA) where: Base-Base interactions energy: -919.317 where: short stacking energy: -351.692 Base-Backbone interact. energy: 1.824 local terms energy: -446.099622 where: bonds (distance) C4'-P energy: -102.043 bonds (distance) P-C4' energy: -96.179 flat angles C4'-P-C4' energy: -97.125 flat angles P-C4'-P energy: -62.126 tors. eta vs tors. theta energy: -88.626 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 521 Temperature: 1.300000 Total energy: -1275.927738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.927738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.556659 (E_RNA) where: Base-Base interactions energy: -882.128 where: short stacking energy: -338.525 Base-Backbone interact. energy: 5.985 local terms energy: -411.413790 where: bonds (distance) C4'-P energy: -73.376 bonds (distance) P-C4' energy: -81.204 flat angles C4'-P-C4' energy: -96.795 flat angles P-C4'-P energy: -66.043 tors. eta vs tors. theta energy: -93.996 Dist. restrs. and SS energy: 11.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 521 Temperature: 1.350000 Total energy: -1229.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.105614 (E_RNA) where: Base-Base interactions energy: -861.572 where: short stacking energy: -322.699 Base-Backbone interact. energy: -2.732 local terms energy: -373.801769 where: bonds (distance) C4'-P energy: -60.478 bonds (distance) P-C4' energy: -90.530 flat angles C4'-P-C4' energy: -95.406 flat angles P-C4'-P energy: -50.530 tors. eta vs tors. theta energy: -76.858 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 522 Temperature: 0.900000 Total energy: -1880.060205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.060205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.383849 (E_RNA) where: Base-Base interactions energy: -1315.190 where: short stacking energy: -572.880 Base-Backbone interact. energy: -2.559 local terms energy: -569.634726 where: bonds (distance) C4'-P energy: -112.469 bonds (distance) P-C4' energy: -108.155 flat angles C4'-P-C4' energy: -110.348 flat angles P-C4'-P energy: -78.648 tors. eta vs tors. theta energy: -160.014 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 522 Temperature: 0.950000 Total energy: -1827.847381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.847381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.781416 (E_RNA) where: Base-Base interactions energy: -1277.748 where: short stacking energy: -525.017 Base-Backbone interact. energy: 3.007 local terms energy: -554.041059 where: bonds (distance) C4'-P energy: -108.961 bonds (distance) P-C4' energy: -106.087 flat angles C4'-P-C4' energy: -116.291 flat angles P-C4'-P energy: -75.078 tors. eta vs tors. theta energy: -147.624 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 522 Temperature: 1.000000 Total energy: -1712.486787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.486787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.039056 (E_RNA) where: Base-Base interactions energy: -1202.428 where: short stacking energy: -486.895 Base-Backbone interact. energy: -2.251 local terms energy: -508.360628 where: bonds (distance) C4'-P energy: -88.541 bonds (distance) P-C4' energy: -103.289 flat angles C4'-P-C4' energy: -116.867 flat angles P-C4'-P energy: -68.618 tors. eta vs tors. theta energy: -131.045 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 522 Temperature: 1.050000 Total energy: -1682.016717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.016717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.695980 (E_RNA) where: Base-Base interactions energy: -1160.206 where: short stacking energy: -505.037 Base-Backbone interact. energy: 0.838 local terms energy: -523.328625 where: bonds (distance) C4'-P energy: -93.230 bonds (distance) P-C4' energy: -90.768 flat angles C4'-P-C4' energy: -108.915 flat angles P-C4'-P energy: -76.973 tors. eta vs tors. theta energy: -153.442 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 522 Temperature: 1.100000 Total energy: -1621.979499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.979499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.094324 (E_RNA) where: Base-Base interactions energy: -1150.315 where: short stacking energy: -462.912 Base-Backbone interact. energy: -0.799 local terms energy: -472.980617 where: bonds (distance) C4'-P energy: -77.750 bonds (distance) P-C4' energy: -95.814 flat angles C4'-P-C4' energy: -108.154 flat angles P-C4'-P energy: -63.989 tors. eta vs tors. theta energy: -127.273 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 522 Temperature: 1.150000 Total energy: -1537.379788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.379788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.822870 (E_RNA) where: Base-Base interactions energy: -1065.487 where: short stacking energy: -437.810 Base-Backbone interact. energy: -2.943 local terms energy: -479.392990 where: bonds (distance) C4'-P energy: -90.584 bonds (distance) P-C4' energy: -87.796 flat angles C4'-P-C4' energy: -101.022 flat angles P-C4'-P energy: -71.196 tors. eta vs tors. theta energy: -128.794 Dist. restrs. and SS energy: 10.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 522 Temperature: 1.200000 Total energy: -1394.160418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.160418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.728384 (E_RNA) where: Base-Base interactions energy: -952.643 where: short stacking energy: -365.414 Base-Backbone interact. energy: -0.878 local terms energy: -445.207798 where: bonds (distance) C4'-P energy: -85.513 bonds (distance) P-C4' energy: -102.409 flat angles C4'-P-C4' energy: -104.425 flat angles P-C4'-P energy: -54.030 tors. eta vs tors. theta energy: -98.832 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 522 Temperature: 1.250000 Total energy: -1400.404460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.404460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.113542 (E_RNA) where: Base-Base interactions energy: -972.482 where: short stacking energy: -386.509 Base-Backbone interact. energy: -2.286 local terms energy: -428.345544 where: bonds (distance) C4'-P energy: -86.524 bonds (distance) P-C4' energy: -89.408 flat angles C4'-P-C4' energy: -97.859 flat angles P-C4'-P energy: -55.925 tors. eta vs tors. theta energy: -98.630 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 522 Temperature: 1.300000 Total energy: -1273.060627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.060627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.388664 (E_RNA) where: Base-Base interactions energy: -901.506 where: short stacking energy: -341.038 Base-Backbone interact. energy: 2.465 local terms energy: -382.348121 where: bonds (distance) C4'-P energy: -86.093 bonds (distance) P-C4' energy: -79.204 flat angles C4'-P-C4' energy: -84.393 flat angles P-C4'-P energy: -53.459 tors. eta vs tors. theta energy: -79.198 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 522 Temperature: 1.350000 Total energy: -1274.722789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.722789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.786901 (E_RNA) where: Base-Base interactions energy: -890.317 where: short stacking energy: -357.476 Base-Backbone interact. energy: -3.721 local terms energy: -393.748560 where: bonds (distance) C4'-P energy: -76.740 bonds (distance) P-C4' energy: -64.330 flat angles C4'-P-C4' energy: -87.778 flat angles P-C4'-P energy: -62.130 tors. eta vs tors. theta energy: -102.771 Dist. restrs. and SS energy: 13.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 523 Temperature: 0.900000 Total energy: -1873.232570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.232570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.857555 (E_RNA) where: Base-Base interactions energy: -1304.977 where: short stacking energy: -563.420 Base-Backbone interact. energy: -1.211 local terms energy: -574.669516 where: bonds (distance) C4'-P energy: -110.652 bonds (distance) P-C4' energy: -96.562 flat angles C4'-P-C4' energy: -119.951 flat angles P-C4'-P energy: -81.257 tors. eta vs tors. theta energy: -166.247 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 523 Temperature: 0.950000 Total energy: -1804.305384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.305384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.528007 (E_RNA) where: Base-Base interactions energy: -1260.498 where: short stacking energy: -535.756 Base-Backbone interact. energy: -4.001 local terms energy: -542.029526 where: bonds (distance) C4'-P energy: -93.024 bonds (distance) P-C4' energy: -107.974 flat angles C4'-P-C4' energy: -113.424 flat angles P-C4'-P energy: -77.448 tors. eta vs tors. theta energy: -150.160 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 523 Temperature: 1.000000 Total energy: -1677.067614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.067614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.408870 (E_RNA) where: Base-Base interactions energy: -1177.791 where: short stacking energy: -504.019 Base-Backbone interact. energy: 0.373 local terms energy: -500.990866 where: bonds (distance) C4'-P energy: -89.045 bonds (distance) P-C4' energy: -99.719 flat angles C4'-P-C4' energy: -102.787 flat angles P-C4'-P energy: -74.120 tors. eta vs tors. theta energy: -135.320 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 523 Temperature: 1.050000 Total energy: -1669.318676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.318676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.690003 (E_RNA) where: Base-Base interactions energy: -1158.210 where: short stacking energy: -479.315 Base-Backbone interact. energy: 1.438 local terms energy: -513.917893 where: bonds (distance) C4'-P energy: -88.129 bonds (distance) P-C4' energy: -83.626 flat angles C4'-P-C4' energy: -113.955 flat angles P-C4'-P energy: -82.004 tors. eta vs tors. theta energy: -146.204 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 523 Temperature: 1.100000 Total energy: -1612.013630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.013630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.107525 (E_RNA) where: Base-Base interactions energy: -1128.766 where: short stacking energy: -455.489 Base-Backbone interact. energy: -0.836 local terms energy: -484.505471 where: bonds (distance) C4'-P energy: -94.319 bonds (distance) P-C4' energy: -94.946 flat angles C4'-P-C4' energy: -107.343 flat angles P-C4'-P energy: -64.301 tors. eta vs tors. theta energy: -123.596 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 523 Temperature: 1.150000 Total energy: -1548.488547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.488547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.370009 (E_RNA) where: Base-Base interactions energy: -1072.885 where: short stacking energy: -425.744 Base-Backbone interact. energy: 4.364 local terms energy: -486.849261 where: bonds (distance) C4'-P energy: -99.041 bonds (distance) P-C4' energy: -82.754 flat angles C4'-P-C4' energy: -100.653 flat angles P-C4'-P energy: -80.112 tors. eta vs tors. theta energy: -124.289 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 523 Temperature: 1.200000 Total energy: -1394.755344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.755344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.222773 (E_RNA) where: Base-Base interactions energy: -961.715 where: short stacking energy: -414.495 Base-Backbone interact. energy: 11.139 local terms energy: -451.645993 where: bonds (distance) C4'-P energy: -86.957 bonds (distance) P-C4' energy: -86.051 flat angles C4'-P-C4' energy: -100.666 flat angles P-C4'-P energy: -63.236 tors. eta vs tors. theta energy: -114.736 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 523 Temperature: 1.250000 Total energy: -1334.946174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.946174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.771696 (E_RNA) where: Base-Base interactions energy: -916.455 where: short stacking energy: -352.594 Base-Backbone interact. energy: 1.813 local terms energy: -427.129071 where: bonds (distance) C4'-P energy: -81.219 bonds (distance) P-C4' energy: -88.980 flat angles C4'-P-C4' energy: -99.108 flat angles P-C4'-P energy: -62.716 tors. eta vs tors. theta energy: -95.106 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 523 Temperature: 1.300000 Total energy: -1288.974028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.974028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.286046 (E_RNA) where: Base-Base interactions energy: -894.376 where: short stacking energy: -367.745 Base-Backbone interact. energy: -2.939 local terms energy: -404.970807 where: bonds (distance) C4'-P energy: -77.143 bonds (distance) P-C4' energy: -79.521 flat angles C4'-P-C4' energy: -99.675 flat angles P-C4'-P energy: -52.778 tors. eta vs tors. theta energy: -95.854 Dist. restrs. and SS energy: 13.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 523 Temperature: 1.350000 Total energy: -1171.470799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.470799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.771671 (E_RNA) where: Base-Base interactions energy: -837.901 where: short stacking energy: -329.505 Base-Backbone interact. energy: 1.109 local terms energy: -345.979586 where: bonds (distance) C4'-P energy: -59.087 bonds (distance) P-C4' energy: -70.687 flat angles C4'-P-C4' energy: -94.427 flat angles P-C4'-P energy: -55.401 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 524 Temperature: 0.900000 Total energy: -1859.609065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.609065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.619992 (E_RNA) where: Base-Base interactions energy: -1306.473 where: short stacking energy: -558.941 Base-Backbone interact. energy: 0.202 local terms energy: -560.348775 where: bonds (distance) C4'-P energy: -97.972 bonds (distance) P-C4' energy: -104.612 flat angles C4'-P-C4' energy: -112.826 flat angles P-C4'-P energy: -79.176 tors. eta vs tors. theta energy: -165.762 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 524 Temperature: 0.950000 Total energy: -1791.045576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.045576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.155658 (E_RNA) where: Base-Base interactions energy: -1262.631 where: short stacking energy: -534.327 Base-Backbone interact. energy: 4.290 local terms energy: -533.814985 where: bonds (distance) C4'-P energy: -103.494 bonds (distance) P-C4' energy: -105.806 flat angles C4'-P-C4' energy: -107.286 flat angles P-C4'-P energy: -67.389 tors. eta vs tors. theta energy: -149.840 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 524 Temperature: 1.000000 Total energy: -1729.310719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.310719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.340957 (E_RNA) where: Base-Base interactions energy: -1205.486 where: short stacking energy: -521.166 Base-Backbone interact. energy: -2.307 local terms energy: -522.547562 where: bonds (distance) C4'-P energy: -100.834 bonds (distance) P-C4' energy: -105.148 flat angles C4'-P-C4' energy: -108.929 flat angles P-C4'-P energy: -62.096 tors. eta vs tors. theta energy: -145.541 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 524 Temperature: 1.050000 Total energy: -1653.250715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.250715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.159881 (E_RNA) where: Base-Base interactions energy: -1155.871 where: short stacking energy: -472.041 Base-Backbone interact. energy: 1.879 local terms energy: -501.168532 where: bonds (distance) C4'-P energy: -103.022 bonds (distance) P-C4' energy: -88.065 flat angles C4'-P-C4' energy: -113.216 flat angles P-C4'-P energy: -67.132 tors. eta vs tors. theta energy: -129.733 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 524 Temperature: 1.100000 Total energy: -1639.392330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.392330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.191382 (E_RNA) where: Base-Base interactions energy: -1130.921 where: short stacking energy: -448.145 Base-Backbone interact. energy: -2.406 local terms energy: -506.864456 where: bonds (distance) C4'-P energy: -89.812 bonds (distance) P-C4' energy: -105.127 flat angles C4'-P-C4' energy: -114.910 flat angles P-C4'-P energy: -65.684 tors. eta vs tors. theta energy: -131.332 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 524 Temperature: 1.150000 Total energy: -1504.106346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.106346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.974333 (E_RNA) where: Base-Base interactions energy: -1025.011 where: short stacking energy: -429.790 Base-Backbone interact. energy: -0.153 local terms energy: -486.811058 where: bonds (distance) C4'-P energy: -94.279 bonds (distance) P-C4' energy: -90.233 flat angles C4'-P-C4' energy: -108.630 flat angles P-C4'-P energy: -72.730 tors. eta vs tors. theta energy: -120.940 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 524 Temperature: 1.200000 Total energy: -1400.300455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.300455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.190315 (E_RNA) where: Base-Base interactions energy: -972.357 where: short stacking energy: -387.911 Base-Backbone interact. energy: -3.191 local terms energy: -426.641866 where: bonds (distance) C4'-P energy: -71.279 bonds (distance) P-C4' energy: -80.441 flat angles C4'-P-C4' energy: -99.002 flat angles P-C4'-P energy: -69.129 tors. eta vs tors. theta energy: -106.792 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 524 Temperature: 1.250000 Total energy: -1340.690415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.690415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.924230 (E_RNA) where: Base-Base interactions energy: -964.846 where: short stacking energy: -396.528 Base-Backbone interact. energy: -3.256 local terms energy: -376.822531 where: bonds (distance) C4'-P energy: -69.145 bonds (distance) P-C4' energy: -83.190 flat angles C4'-P-C4' energy: -82.688 flat angles P-C4'-P energy: -49.776 tors. eta vs tors. theta energy: -92.023 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 524 Temperature: 1.300000 Total energy: -1297.408746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.408746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.125468 (E_RNA) where: Base-Base interactions energy: -895.312 where: short stacking energy: -368.042 Base-Backbone interact. energy: -1.681 local terms energy: -410.132463 where: bonds (distance) C4'-P energy: -83.826 bonds (distance) P-C4' energy: -82.504 flat angles C4'-P-C4' energy: -90.860 flat angles P-C4'-P energy: -56.802 tors. eta vs tors. theta energy: -96.141 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 524 Temperature: 1.350000 Total energy: -1222.447330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.447330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.730258 (E_RNA) where: Base-Base interactions energy: -852.735 where: short stacking energy: -330.714 Base-Backbone interact. energy: 2.177 local terms energy: -380.172619 where: bonds (distance) C4'-P energy: -67.270 bonds (distance) P-C4' energy: -95.262 flat angles C4'-P-C4' energy: -86.618 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -96.880 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 525 Temperature: 0.900000 Total energy: -1872.244317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.244317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.783437 (E_RNA) where: Base-Base interactions energy: -1289.417 where: short stacking energy: -564.266 Base-Backbone interact. energy: -1.232 local terms energy: -589.133850 where: bonds (distance) C4'-P energy: -107.642 bonds (distance) P-C4' energy: -108.884 flat angles C4'-P-C4' energy: -117.926 flat angles P-C4'-P energy: -85.607 tors. eta vs tors. theta energy: -169.075 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 525 Temperature: 0.950000 Total energy: -1791.913955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.913955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.276484 (E_RNA) where: Base-Base interactions energy: -1270.596 where: short stacking energy: -534.565 Base-Backbone interact. energy: -3.100 local terms energy: -519.581377 where: bonds (distance) C4'-P energy: -81.723 bonds (distance) P-C4' energy: -101.955 flat angles C4'-P-C4' energy: -113.718 flat angles P-C4'-P energy: -69.655 tors. eta vs tors. theta energy: -152.530 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 525 Temperature: 1.000000 Total energy: -1738.372300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.372300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.390048 (E_RNA) where: Base-Base interactions energy: -1194.615 where: short stacking energy: -501.702 Base-Backbone interact. energy: -0.939 local terms energy: -544.836628 where: bonds (distance) C4'-P energy: -93.098 bonds (distance) P-C4' energy: -105.796 flat angles C4'-P-C4' energy: -115.252 flat angles P-C4'-P energy: -82.690 tors. eta vs tors. theta energy: -148.001 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 525 Temperature: 1.050000 Total energy: -1651.461930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.461930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.344842 (E_RNA) where: Base-Base interactions energy: -1152.553 where: short stacking energy: -472.936 Base-Backbone interact. energy: 3.534 local terms energy: -503.325054 where: bonds (distance) C4'-P energy: -96.438 bonds (distance) P-C4' energy: -92.357 flat angles C4'-P-C4' energy: -98.766 flat angles P-C4'-P energy: -74.774 tors. eta vs tors. theta energy: -140.990 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 525 Temperature: 1.100000 Total energy: -1624.140723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.140723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.571939 (E_RNA) where: Base-Base interactions energy: -1147.497 where: short stacking energy: -459.954 Base-Backbone interact. energy: 0.129 local terms energy: -479.204125 where: bonds (distance) C4'-P energy: -83.263 bonds (distance) P-C4' energy: -105.660 flat angles C4'-P-C4' energy: -99.939 flat angles P-C4'-P energy: -60.769 tors. eta vs tors. theta energy: -129.572 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 525 Temperature: 1.150000 Total energy: -1514.723036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.723036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.927185 (E_RNA) where: Base-Base interactions energy: -1044.105 where: short stacking energy: -452.221 Base-Backbone interact. energy: 1.299 local terms energy: -481.121531 where: bonds (distance) C4'-P energy: -87.625 bonds (distance) P-C4' energy: -82.436 flat angles C4'-P-C4' energy: -106.378 flat angles P-C4'-P energy: -68.786 tors. eta vs tors. theta energy: -135.896 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 525 Temperature: 1.200000 Total energy: -1425.185608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.185608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.634097 (E_RNA) where: Base-Base interactions energy: -983.258 where: short stacking energy: -402.780 Base-Backbone interact. energy: -0.834 local terms energy: -443.543001 where: bonds (distance) C4'-P energy: -77.701 bonds (distance) P-C4' energy: -94.540 flat angles C4'-P-C4' energy: -97.181 flat angles P-C4'-P energy: -64.577 tors. eta vs tors. theta energy: -109.544 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 525 Temperature: 1.250000 Total energy: -1327.341996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.341996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.963461 (E_RNA) where: Base-Base interactions energy: -910.440 where: short stacking energy: -366.882 Base-Backbone interact. energy: -1.916 local terms energy: -421.607541 where: bonds (distance) C4'-P energy: -80.797 bonds (distance) P-C4' energy: -95.060 flat angles C4'-P-C4' energy: -95.759 flat angles P-C4'-P energy: -60.854 tors. eta vs tors. theta energy: -89.137 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 525 Temperature: 1.300000 Total energy: -1273.124187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.124187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.454837 (E_RNA) where: Base-Base interactions energy: -889.382 where: short stacking energy: -334.024 Base-Backbone interact. energy: 3.664 local terms energy: -395.737241 where: bonds (distance) C4'-P energy: -86.037 bonds (distance) P-C4' energy: -87.085 flat angles C4'-P-C4' energy: -73.439 flat angles P-C4'-P energy: -63.021 tors. eta vs tors. theta energy: -86.155 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 525 Temperature: 1.350000 Total energy: -1261.142846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.142846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.534705 (E_RNA) where: Base-Base interactions energy: -856.030 where: short stacking energy: -337.835 Base-Backbone interact. energy: -3.045 local terms energy: -413.459508 where: bonds (distance) C4'-P energy: -82.183 bonds (distance) P-C4' energy: -95.068 flat angles C4'-P-C4' energy: -91.230 flat angles P-C4'-P energy: -55.095 tors. eta vs tors. theta energy: -89.883 Dist. restrs. and SS energy: 11.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 526 Temperature: 0.900000 Total energy: -1824.414311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.414311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.359405 (E_RNA) where: Base-Base interactions energy: -1277.561 where: short stacking energy: -550.564 Base-Backbone interact. energy: -2.552 local terms energy: -545.246148 where: bonds (distance) C4'-P energy: -97.601 bonds (distance) P-C4' energy: -98.198 flat angles C4'-P-C4' energy: -112.552 flat angles P-C4'-P energy: -76.097 tors. eta vs tors. theta energy: -160.798 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 526 Temperature: 0.950000 Total energy: -1827.243567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.243567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.363886 (E_RNA) where: Base-Base interactions energy: -1254.472 where: short stacking energy: -541.919 Base-Backbone interact. energy: 1.370 local terms energy: -582.261702 where: bonds (distance) C4'-P energy: -103.730 bonds (distance) P-C4' energy: -111.489 flat angles C4'-P-C4' energy: -118.834 flat angles P-C4'-P energy: -87.614 tors. eta vs tors. theta energy: -160.595 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 526 Temperature: 1.000000 Total energy: -1715.107170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.107170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.966099 (E_RNA) where: Base-Base interactions energy: -1203.010 where: short stacking energy: -491.868 Base-Backbone interact. energy: -2.605 local terms energy: -512.351293 where: bonds (distance) C4'-P energy: -98.887 bonds (distance) P-C4' energy: -92.196 flat angles C4'-P-C4' energy: -112.235 flat angles P-C4'-P energy: -72.086 tors. eta vs tors. theta energy: -136.947 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 526 Temperature: 1.050000 Total energy: -1695.745159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.745159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.864064 (E_RNA) where: Base-Base interactions energy: -1186.661 where: short stacking energy: -496.134 Base-Backbone interact. energy: -1.069 local terms energy: -509.134321 where: bonds (distance) C4'-P energy: -86.449 bonds (distance) P-C4' energy: -90.415 flat angles C4'-P-C4' energy: -108.578 flat angles P-C4'-P energy: -74.285 tors. eta vs tors. theta energy: -149.407 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 526 Temperature: 1.100000 Total energy: -1590.973610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.973610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.442241 (E_RNA) where: Base-Base interactions energy: -1098.458 where: short stacking energy: -453.790 Base-Backbone interact. energy: 0.334 local terms energy: -494.318078 where: bonds (distance) C4'-P energy: -87.958 bonds (distance) P-C4' energy: -101.115 flat angles C4'-P-C4' energy: -108.411 flat angles P-C4'-P energy: -68.609 tors. eta vs tors. theta energy: -128.225 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 526 Temperature: 1.150000 Total energy: -1573.139136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.139136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.929552 (E_RNA) where: Base-Base interactions energy: -1085.815 where: short stacking energy: -446.115 Base-Backbone interact. energy: -1.568 local terms energy: -492.547159 where: bonds (distance) C4'-P energy: -102.697 bonds (distance) P-C4' energy: -95.623 flat angles C4'-P-C4' energy: -95.729 flat angles P-C4'-P energy: -70.257 tors. eta vs tors. theta energy: -128.241 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 526 Temperature: 1.200000 Total energy: -1401.417205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.417205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.864688 (E_RNA) where: Base-Base interactions energy: -950.993 where: short stacking energy: -365.049 Base-Backbone interact. energy: 5.797 local terms energy: -458.668741 where: bonds (distance) C4'-P energy: -99.075 bonds (distance) P-C4' energy: -101.971 flat angles C4'-P-C4' energy: -92.233 flat angles P-C4'-P energy: -71.398 tors. eta vs tors. theta energy: -93.991 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 526 Temperature: 1.250000 Total energy: -1372.886260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.886260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.538252 (E_RNA) where: Base-Base interactions energy: -960.569 where: short stacking energy: -391.860 Base-Backbone interact. energy: 0.042 local terms energy: -419.011761 where: bonds (distance) C4'-P energy: -77.856 bonds (distance) P-C4' energy: -78.509 flat angles C4'-P-C4' energy: -103.762 flat angles P-C4'-P energy: -50.523 tors. eta vs tors. theta energy: -108.362 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 526 Temperature: 1.300000 Total energy: -1300.772296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.772296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.157457 (E_RNA) where: Base-Base interactions energy: -887.182 where: short stacking energy: -367.176 Base-Backbone interact. energy: -4.259 local terms energy: -415.716469 where: bonds (distance) C4'-P energy: -75.661 bonds (distance) P-C4' energy: -95.686 flat angles C4'-P-C4' energy: -89.081 flat angles P-C4'-P energy: -55.457 tors. eta vs tors. theta energy: -99.831 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 526 Temperature: 1.350000 Total energy: -1228.530978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.530978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.872061 (E_RNA) where: Base-Base interactions energy: -874.100 where: short stacking energy: -344.359 Base-Backbone interact. energy: 1.257 local terms energy: -362.029664 where: bonds (distance) C4'-P energy: -80.360 bonds (distance) P-C4' energy: -97.262 flat angles C4'-P-C4' energy: -71.676 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 527 Temperature: 0.900000 Total energy: -1854.689753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.689753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.273386 (E_RNA) where: Base-Base interactions energy: -1278.731 where: short stacking energy: -533.574 Base-Backbone interact. energy: -2.821 local terms energy: -574.721257 where: bonds (distance) C4'-P energy: -102.933 bonds (distance) P-C4' energy: -113.980 flat angles C4'-P-C4' energy: -129.096 flat angles P-C4'-P energy: -73.913 tors. eta vs tors. theta energy: -154.798 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 527 Temperature: 0.950000 Total energy: -1829.038419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.038419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.840579 (E_RNA) where: Base-Base interactions energy: -1275.203 where: short stacking energy: -535.883 Base-Backbone interact. energy: -2.055 local terms energy: -558.582499 where: bonds (distance) C4'-P energy: -102.002 bonds (distance) P-C4' energy: -104.637 flat angles C4'-P-C4' energy: -117.635 flat angles P-C4'-P energy: -71.485 tors. eta vs tors. theta energy: -162.824 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 527 Temperature: 1.000000 Total energy: -1756.176171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.176171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.921658 (E_RNA) where: Base-Base interactions energy: -1209.049 where: short stacking energy: -515.576 Base-Backbone interact. energy: -2.596 local terms energy: -546.276480 where: bonds (distance) C4'-P energy: -93.704 bonds (distance) P-C4' energy: -101.034 flat angles C4'-P-C4' energy: -118.560 flat angles P-C4'-P energy: -77.994 tors. eta vs tors. theta energy: -154.984 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 527 Temperature: 1.050000 Total energy: -1699.933168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.933168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.486686 (E_RNA) where: Base-Base interactions energy: -1168.269 where: short stacking energy: -492.858 Base-Backbone interact. energy: -2.931 local terms energy: -531.286074 where: bonds (distance) C4'-P energy: -88.086 bonds (distance) P-C4' energy: -102.356 flat angles C4'-P-C4' energy: -116.071 flat angles P-C4'-P energy: -72.357 tors. eta vs tors. theta energy: -152.416 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 527 Temperature: 1.100000 Total energy: -1628.602548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.602548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.094257 (E_RNA) where: Base-Base interactions energy: -1167.750 where: short stacking energy: -471.436 Base-Backbone interact. energy: 0.607 local terms energy: -462.951492 where: bonds (distance) C4'-P energy: -95.850 bonds (distance) P-C4' energy: -82.306 flat angles C4'-P-C4' energy: -97.288 flat angles P-C4'-P energy: -51.255 tors. eta vs tors. theta energy: -136.254 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 527 Temperature: 1.150000 Total energy: -1550.886069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.886069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.417532 (E_RNA) where: Base-Base interactions energy: -1092.878 where: short stacking energy: -454.253 Base-Backbone interact. energy: -2.184 local terms energy: -464.355687 where: bonds (distance) C4'-P energy: -80.784 bonds (distance) P-C4' energy: -78.654 flat angles C4'-P-C4' energy: -101.460 flat angles P-C4'-P energy: -66.835 tors. eta vs tors. theta energy: -136.622 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 527 Temperature: 1.200000 Total energy: -1430.974721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.974721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.462746 (E_RNA) where: Base-Base interactions energy: -994.495 where: short stacking energy: -390.561 Base-Backbone interact. energy: -0.780 local terms energy: -437.188363 where: bonds (distance) C4'-P energy: -87.142 bonds (distance) P-C4' energy: -95.474 flat angles C4'-P-C4' energy: -106.054 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -100.343 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 527 Temperature: 1.250000 Total energy: -1389.646816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.646816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.406037 (E_RNA) where: Base-Base interactions energy: -948.121 where: short stacking energy: -395.906 Base-Backbone interact. energy: 2.872 local terms energy: -452.157087 where: bonds (distance) C4'-P energy: -79.505 bonds (distance) P-C4' energy: -96.145 flat angles C4'-P-C4' energy: -99.699 flat angles P-C4'-P energy: -55.679 tors. eta vs tors. theta energy: -121.129 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 527 Temperature: 1.300000 Total energy: -1289.047471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.047471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.143146 (E_RNA) where: Base-Base interactions energy: -899.967 where: short stacking energy: -361.795 Base-Backbone interact. energy: -1.510 local terms energy: -393.665471 where: bonds (distance) C4'-P energy: -72.049 bonds (distance) P-C4' energy: -78.145 flat angles C4'-P-C4' energy: -94.525 flat angles P-C4'-P energy: -54.933 tors. eta vs tors. theta energy: -94.014 Dist. restrs. and SS energy: 6.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 527 Temperature: 1.350000 Total energy: -1262.683008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.683008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.310133 (E_RNA) where: Base-Base interactions energy: -889.497 where: short stacking energy: -365.038 Base-Backbone interact. energy: -1.998 local terms energy: -376.815293 where: bonds (distance) C4'-P energy: -83.374 bonds (distance) P-C4' energy: -74.833 flat angles C4'-P-C4' energy: -78.359 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -94.855 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 528 Temperature: 0.900000 Total energy: -1844.986119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.986119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.365858 (E_RNA) where: Base-Base interactions energy: -1259.035 where: short stacking energy: -551.175 Base-Backbone interact. energy: -1.651 local terms energy: -592.680342 where: bonds (distance) C4'-P energy: -112.531 bonds (distance) P-C4' energy: -105.637 flat angles C4'-P-C4' energy: -126.846 flat angles P-C4'-P energy: -92.436 tors. eta vs tors. theta energy: -155.230 Dist. restrs. and SS energy: 8.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 528 Temperature: 0.950000 Total energy: -1811.923628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.923628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.657654 (E_RNA) where: Base-Base interactions energy: -1262.752 where: short stacking energy: -508.463 Base-Backbone interact. energy: -1.300 local terms energy: -548.606308 where: bonds (distance) C4'-P energy: -103.419 bonds (distance) P-C4' energy: -96.784 flat angles C4'-P-C4' energy: -121.457 flat angles P-C4'-P energy: -78.040 tors. eta vs tors. theta energy: -148.906 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 528 Temperature: 1.000000 Total energy: -1717.057909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.057909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.552751 (E_RNA) where: Base-Base interactions energy: -1196.430 where: short stacking energy: -490.937 Base-Backbone interact. energy: -3.195 local terms energy: -518.927780 where: bonds (distance) C4'-P energy: -94.329 bonds (distance) P-C4' energy: -96.045 flat angles C4'-P-C4' energy: -112.120 flat angles P-C4'-P energy: -76.674 tors. eta vs tors. theta energy: -139.760 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 528 Temperature: 1.050000 Total energy: -1665.153474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.153474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.033827 (E_RNA) where: Base-Base interactions energy: -1145.829 where: short stacking energy: -472.336 Base-Backbone interact. energy: 0.210 local terms energy: -520.415113 where: bonds (distance) C4'-P energy: -95.334 bonds (distance) P-C4' energy: -93.382 flat angles C4'-P-C4' energy: -115.817 flat angles P-C4'-P energy: -78.144 tors. eta vs tors. theta energy: -137.737 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 528 Temperature: 1.100000 Total energy: -1652.224248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.224248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.395914 (E_RNA) where: Base-Base interactions energy: -1172.724 where: short stacking energy: -476.307 Base-Backbone interact. energy: 0.264 local terms energy: -481.935793 where: bonds (distance) C4'-P energy: -78.027 bonds (distance) P-C4' energy: -88.296 flat angles C4'-P-C4' energy: -96.468 flat angles P-C4'-P energy: -78.044 tors. eta vs tors. theta energy: -141.101 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 528 Temperature: 1.150000 Total energy: -1545.355579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.355579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.950162 (E_RNA) where: Base-Base interactions energy: -1081.742 where: short stacking energy: -466.984 Base-Backbone interact. energy: 2.639 local terms energy: -477.846979 where: bonds (distance) C4'-P energy: -90.916 bonds (distance) P-C4' energy: -93.209 flat angles C4'-P-C4' energy: -105.546 flat angles P-C4'-P energy: -51.563 tors. eta vs tors. theta energy: -136.612 Dist. restrs. and SS energy: 11.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 528 Temperature: 1.200000 Total energy: -1458.274180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.274180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.806918 (E_RNA) where: Base-Base interactions energy: -1006.522 where: short stacking energy: -413.202 Base-Backbone interact. energy: -1.287 local terms energy: -453.998830 where: bonds (distance) C4'-P energy: -90.795 bonds (distance) P-C4' energy: -83.999 flat angles C4'-P-C4' energy: -91.460 flat angles P-C4'-P energy: -71.153 tors. eta vs tors. theta energy: -116.592 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 528 Temperature: 1.250000 Total energy: -1379.024349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.024349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.250238 (E_RNA) where: Base-Base interactions energy: -963.266 where: short stacking energy: -374.438 Base-Backbone interact. energy: -0.849 local terms energy: -417.134622 where: bonds (distance) C4'-P energy: -89.573 bonds (distance) P-C4' energy: -68.334 flat angles C4'-P-C4' energy: -88.696 flat angles P-C4'-P energy: -61.218 tors. eta vs tors. theta energy: -109.314 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 528 Temperature: 1.300000 Total energy: -1353.847078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.847078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.818435 (E_RNA) where: Base-Base interactions energy: -931.034 where: short stacking energy: -368.412 Base-Backbone interact. energy: 0.427 local terms energy: -426.211904 where: bonds (distance) C4'-P energy: -66.985 bonds (distance) P-C4' energy: -99.654 flat angles C4'-P-C4' energy: -101.150 flat angles P-C4'-P energy: -67.465 tors. eta vs tors. theta energy: -90.958 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 528 Temperature: 1.350000 Total energy: -1295.128391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.128391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.624091 (E_RNA) where: Base-Base interactions energy: -896.861 where: short stacking energy: -365.761 Base-Backbone interact. energy: 7.082 local terms energy: -412.844993 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -95.913 flat angles C4'-P-C4' energy: -104.571 flat angles P-C4'-P energy: -47.420 tors. eta vs tors. theta energy: -103.180 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 529 Temperature: 0.900000 Total energy: -1870.468735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.468735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.346766 (E_RNA) where: Base-Base interactions energy: -1299.010 where: short stacking energy: -553.008 Base-Backbone interact. energy: -2.790 local terms energy: -575.547702 where: bonds (distance) C4'-P energy: -104.022 bonds (distance) P-C4' energy: -103.228 flat angles C4'-P-C4' energy: -118.363 flat angles P-C4'-P energy: -90.861 tors. eta vs tors. theta energy: -159.074 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 529 Temperature: 0.950000 Total energy: -1779.396743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.396743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.986481 (E_RNA) where: Base-Base interactions energy: -1228.158 where: short stacking energy: -488.030 Base-Backbone interact. energy: -2.633 local terms energy: -550.195684 where: bonds (distance) C4'-P energy: -102.474 bonds (distance) P-C4' energy: -107.336 flat angles C4'-P-C4' energy: -118.418 flat angles P-C4'-P energy: -78.074 tors. eta vs tors. theta energy: -143.894 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 529 Temperature: 1.000000 Total energy: -1737.047157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.047157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.299855 (E_RNA) where: Base-Base interactions energy: -1225.317 where: short stacking energy: -494.502 Base-Backbone interact. energy: -3.772 local terms energy: -509.210140 where: bonds (distance) C4'-P energy: -91.459 bonds (distance) P-C4' energy: -90.389 flat angles C4'-P-C4' energy: -101.915 flat angles P-C4'-P energy: -79.642 tors. eta vs tors. theta energy: -145.804 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 529 Temperature: 1.050000 Total energy: -1646.147316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.147316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.397031 (E_RNA) where: Base-Base interactions energy: -1147.887 where: short stacking energy: -480.518 Base-Backbone interact. energy: -0.357 local terms energy: -500.153182 where: bonds (distance) C4'-P energy: -88.626 bonds (distance) P-C4' energy: -91.543 flat angles C4'-P-C4' energy: -108.319 flat angles P-C4'-P energy: -78.117 tors. eta vs tors. theta energy: -133.549 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 529 Temperature: 1.100000 Total energy: -1633.179517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.179517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.980960 (E_RNA) where: Base-Base interactions energy: -1129.569 where: short stacking energy: -473.866 Base-Backbone interact. energy: -2.579 local terms energy: -502.833290 where: bonds (distance) C4'-P energy: -89.692 bonds (distance) P-C4' energy: -103.924 flat angles C4'-P-C4' energy: -103.278 flat angles P-C4'-P energy: -74.427 tors. eta vs tors. theta energy: -131.512 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 529 Temperature: 1.150000 Total energy: -1579.838712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.838712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.299006 (E_RNA) where: Base-Base interactions energy: -1106.513 where: short stacking energy: -459.159 Base-Backbone interact. energy: -2.364 local terms energy: -482.421635 where: bonds (distance) C4'-P energy: -84.995 bonds (distance) P-C4' energy: -84.229 flat angles C4'-P-C4' energy: -96.399 flat angles P-C4'-P energy: -77.723 tors. eta vs tors. theta energy: -139.076 Dist. restrs. and SS energy: 11.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 529 Temperature: 1.200000 Total energy: -1456.522661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.522661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.457314 (E_RNA) where: Base-Base interactions energy: -1020.473 where: short stacking energy: -415.531 Base-Backbone interact. energy: -1.983 local terms energy: -446.002058 where: bonds (distance) C4'-P energy: -79.555 bonds (distance) P-C4' energy: -95.092 flat angles C4'-P-C4' energy: -92.701 flat angles P-C4'-P energy: -63.910 tors. eta vs tors. theta energy: -114.743 Dist. restrs. and SS energy: 11.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 529 Temperature: 1.250000 Total energy: -1400.175165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.175165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.994477 (E_RNA) where: Base-Base interactions energy: -972.801 where: short stacking energy: -384.303 Base-Backbone interact. energy: 0.330 local terms energy: -430.523008 where: bonds (distance) C4'-P energy: -73.865 bonds (distance) P-C4' energy: -90.285 flat angles C4'-P-C4' energy: -97.336 flat angles P-C4'-P energy: -63.121 tors. eta vs tors. theta energy: -105.917 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 529 Temperature: 1.300000 Total energy: -1327.890167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.890167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.888567 (E_RNA) where: Base-Base interactions energy: -931.313 where: short stacking energy: -388.064 Base-Backbone interact. energy: -2.280 local terms energy: -398.295961 where: bonds (distance) C4'-P energy: -95.845 bonds (distance) P-C4' energy: -70.434 flat angles C4'-P-C4' energy: -97.089 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -85.243 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 529 Temperature: 1.350000 Total energy: -1227.507405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.507405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.573258 (E_RNA) where: Base-Base interactions energy: -873.722 where: short stacking energy: -328.952 Base-Backbone interact. energy: 6.898 local terms energy: -365.749013 where: bonds (distance) C4'-P energy: -75.026 bonds (distance) P-C4' energy: -76.218 flat angles C4'-P-C4' energy: -88.796 flat angles P-C4'-P energy: -50.803 tors. eta vs tors. theta energy: -74.907 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 530 Temperature: 0.900000 Total energy: -1848.313078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.313078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.766830 (E_RNA) where: Base-Base interactions energy: -1270.979 where: short stacking energy: -535.451 Base-Backbone interact. energy: -2.959 local terms energy: -581.828698 where: bonds (distance) C4'-P energy: -112.457 bonds (distance) P-C4' energy: -97.128 flat angles C4'-P-C4' energy: -128.544 flat angles P-C4'-P energy: -80.271 tors. eta vs tors. theta energy: -163.429 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 530 Temperature: 0.950000 Total energy: -1791.792774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.792774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.174217 (E_RNA) where: Base-Base interactions energy: -1267.612 where: short stacking energy: -526.403 Base-Backbone interact. energy: -2.877 local terms energy: -522.685239 where: bonds (distance) C4'-P energy: -89.294 bonds (distance) P-C4' energy: -95.437 flat angles C4'-P-C4' energy: -115.198 flat angles P-C4'-P energy: -70.374 tors. eta vs tors. theta energy: -152.382 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 530 Temperature: 1.000000 Total energy: -1679.272367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.272367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.775232 (E_RNA) where: Base-Base interactions energy: -1181.280 where: short stacking energy: -483.375 Base-Backbone interact. energy: 2.188 local terms energy: -501.682894 where: bonds (distance) C4'-P energy: -96.144 bonds (distance) P-C4' energy: -84.872 flat angles C4'-P-C4' energy: -108.026 flat angles P-C4'-P energy: -76.020 tors. eta vs tors. theta energy: -136.620 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 530 Temperature: 1.050000 Total energy: -1665.430573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.430573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.009409 (E_RNA) where: Base-Base interactions energy: -1171.223 where: short stacking energy: -480.372 Base-Backbone interact. energy: 3.728 local terms energy: -498.514484 where: bonds (distance) C4'-P energy: -96.395 bonds (distance) P-C4' energy: -89.573 flat angles C4'-P-C4' energy: -97.816 flat angles P-C4'-P energy: -76.353 tors. eta vs tors. theta energy: -138.378 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 530 Temperature: 1.100000 Total energy: -1562.924016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.924016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.092224 (E_RNA) where: Base-Base interactions energy: -1111.541 where: short stacking energy: -465.924 Base-Backbone interact. energy: 0.047 local terms energy: -465.598318 where: bonds (distance) C4'-P energy: -80.447 bonds (distance) P-C4' energy: -90.875 flat angles C4'-P-C4' energy: -106.983 flat angles P-C4'-P energy: -59.383 tors. eta vs tors. theta energy: -127.911 Dist. restrs. and SS energy: 14.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 530 Temperature: 1.150000 Total energy: -1605.531566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.531566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.922311 (E_RNA) where: Base-Base interactions energy: -1109.298 where: short stacking energy: -463.926 Base-Backbone interact. energy: -0.064 local terms energy: -497.559727 where: bonds (distance) C4'-P energy: -85.116 bonds (distance) P-C4' energy: -94.751 flat angles C4'-P-C4' energy: -106.771 flat angles P-C4'-P energy: -71.400 tors. eta vs tors. theta energy: -139.521 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 530 Temperature: 1.200000 Total energy: -1371.772515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.772515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.370073 (E_RNA) where: Base-Base interactions energy: -968.721 where: short stacking energy: -405.230 Base-Backbone interact. energy: 1.023 local terms energy: -410.672030 where: bonds (distance) C4'-P energy: -82.364 bonds (distance) P-C4' energy: -76.243 flat angles C4'-P-C4' energy: -86.190 flat angles P-C4'-P energy: -67.606 tors. eta vs tors. theta energy: -98.270 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 530 Temperature: 1.250000 Total energy: -1359.250282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.250282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.746198 (E_RNA) where: Base-Base interactions energy: -952.729 where: short stacking energy: -374.058 Base-Backbone interact. energy: 1.106 local terms energy: -412.123142 where: bonds (distance) C4'-P energy: -84.031 bonds (distance) P-C4' energy: -92.621 flat angles C4'-P-C4' energy: -84.668 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -105.153 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 530 Temperature: 1.300000 Total energy: -1272.517366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.517366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.363641 (E_RNA) where: Base-Base interactions energy: -894.451 where: short stacking energy: -354.255 Base-Backbone interact. energy: -4.517 local terms energy: -383.396106 where: bonds (distance) C4'-P energy: -55.648 bonds (distance) P-C4' energy: -90.755 flat angles C4'-P-C4' energy: -92.339 flat angles P-C4'-P energy: -54.402 tors. eta vs tors. theta energy: -90.253 Dist. restrs. and SS energy: 9.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 530 Temperature: 1.350000 Total energy: -1216.356730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.356730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.491765 (E_RNA) where: Base-Base interactions energy: -821.432 where: short stacking energy: -318.188 Base-Backbone interact. energy: -0.531 local terms energy: -405.528821 where: bonds (distance) C4'-P energy: -76.029 bonds (distance) P-C4' energy: -89.656 flat angles C4'-P-C4' energy: -96.748 flat angles P-C4'-P energy: -63.604 tors. eta vs tors. theta energy: -79.492 Dist. restrs. and SS energy: 11.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 531 Temperature: 0.900000 Total energy: -1856.136682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.136682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.589492 (E_RNA) where: Base-Base interactions energy: -1272.817 where: short stacking energy: -551.728 Base-Backbone interact. energy: -2.572 local terms energy: -589.200421 where: bonds (distance) C4'-P energy: -114.823 bonds (distance) P-C4' energy: -103.796 flat angles C4'-P-C4' energy: -121.046 flat angles P-C4'-P energy: -81.206 tors. eta vs tors. theta energy: -168.329 Dist. restrs. and SS energy: 8.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 531 Temperature: 0.950000 Total energy: -1815.222049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.222049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.354362 (E_RNA) where: Base-Base interactions energy: -1298.727 where: short stacking energy: -528.167 Base-Backbone interact. energy: -0.788 local terms energy: -516.839327 where: bonds (distance) C4'-P energy: -102.006 bonds (distance) P-C4' energy: -98.054 flat angles C4'-P-C4' energy: -106.758 flat angles P-C4'-P energy: -68.982 tors. eta vs tors. theta energy: -141.039 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 531 Temperature: 1.000000 Total energy: -1730.631426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.631426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.059794 (E_RNA) where: Base-Base interactions energy: -1203.970 where: short stacking energy: -498.118 Base-Backbone interact. energy: -0.496 local terms energy: -528.594114 where: bonds (distance) C4'-P energy: -102.348 bonds (distance) P-C4' energy: -103.285 flat angles C4'-P-C4' energy: -116.848 flat angles P-C4'-P energy: -60.002 tors. eta vs tors. theta energy: -146.111 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 531 Temperature: 1.050000 Total energy: -1699.993582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.993582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.987700 (E_RNA) where: Base-Base interactions energy: -1188.855 where: short stacking energy: -471.595 Base-Backbone interact. energy: -0.241 local terms energy: -511.891924 where: bonds (distance) C4'-P energy: -90.875 bonds (distance) P-C4' energy: -88.424 flat angles C4'-P-C4' energy: -110.408 flat angles P-C4'-P energy: -77.361 tors. eta vs tors. theta energy: -144.823 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 531 Temperature: 1.100000 Total energy: -1556.719430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.719430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.305737 (E_RNA) where: Base-Base interactions energy: -1052.651 where: short stacking energy: -450.628 Base-Backbone interact. energy: 0.502 local terms energy: -511.157123 where: bonds (distance) C4'-P energy: -99.244 bonds (distance) P-C4' energy: -88.640 flat angles C4'-P-C4' energy: -115.061 flat angles P-C4'-P energy: -84.016 tors. eta vs tors. theta energy: -124.196 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 531 Temperature: 1.150000 Total energy: -1562.039396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.039396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.732414 (E_RNA) where: Base-Base interactions energy: -1086.283 where: short stacking energy: -472.125 Base-Backbone interact. energy: 3.863 local terms energy: -481.312204 where: bonds (distance) C4'-P energy: -79.699 bonds (distance) P-C4' energy: -84.399 flat angles C4'-P-C4' energy: -111.693 flat angles P-C4'-P energy: -68.599 tors. eta vs tors. theta energy: -136.922 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 531 Temperature: 1.200000 Total energy: -1378.676023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.676023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.250896 (E_RNA) where: Base-Base interactions energy: -959.932 where: short stacking energy: -414.237 Base-Backbone interact. energy: -2.216 local terms energy: -424.102782 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -97.291 flat angles C4'-P-C4' energy: -103.168 flat angles P-C4'-P energy: -58.492 tors. eta vs tors. theta energy: -109.356 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 531 Temperature: 1.250000 Total energy: -1357.161515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.161515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.366992 (E_RNA) where: Base-Base interactions energy: -905.394 where: short stacking energy: -358.950 Base-Backbone interact. energy: -3.129 local terms energy: -456.844046 where: bonds (distance) C4'-P energy: -92.840 bonds (distance) P-C4' energy: -100.615 flat angles C4'-P-C4' energy: -100.923 flat angles P-C4'-P energy: -63.868 tors. eta vs tors. theta energy: -98.597 Dist. restrs. and SS energy: 8.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 531 Temperature: 1.300000 Total energy: -1332.409144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.409144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.281689 (E_RNA) where: Base-Base interactions energy: -951.249 where: short stacking energy: -362.019 Base-Backbone interact. energy: -1.888 local terms energy: -385.144596 where: bonds (distance) C4'-P energy: -82.731 bonds (distance) P-C4' energy: -67.250 flat angles C4'-P-C4' energy: -95.062 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -83.703 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 531 Temperature: 1.350000 Total energy: -1230.202772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.202772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.883028 (E_RNA) where: Base-Base interactions energy: -858.048 where: short stacking energy: -321.489 Base-Backbone interact. energy: 5.650 local terms energy: -388.484918 where: bonds (distance) C4'-P energy: -85.565 bonds (distance) P-C4' energy: -82.066 flat angles C4'-P-C4' energy: -75.121 flat angles P-C4'-P energy: -60.816 tors. eta vs tors. theta energy: -84.917 Dist. restrs. and SS energy: 10.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 532 Temperature: 0.900000 Total energy: -1863.192150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.192150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.106984 (E_RNA) where: Base-Base interactions energy: -1289.748 where: short stacking energy: -541.438 Base-Backbone interact. energy: -1.378 local terms energy: -579.980959 where: bonds (distance) C4'-P energy: -103.016 bonds (distance) P-C4' energy: -106.176 flat angles C4'-P-C4' energy: -122.042 flat angles P-C4'-P energy: -85.471 tors. eta vs tors. theta energy: -163.275 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 532 Temperature: 0.950000 Total energy: -1776.205827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.205827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.621597 (E_RNA) where: Base-Base interactions energy: -1258.935 where: short stacking energy: -529.019 Base-Backbone interact. energy: -1.902 local terms energy: -516.784356 where: bonds (distance) C4'-P energy: -81.104 bonds (distance) P-C4' energy: -93.192 flat angles C4'-P-C4' energy: -110.600 flat angles P-C4'-P energy: -83.086 tors. eta vs tors. theta energy: -148.802 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 532 Temperature: 1.000000 Total energy: -1708.579520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.579520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.934764 (E_RNA) where: Base-Base interactions energy: -1197.006 where: short stacking energy: -479.012 Base-Backbone interact. energy: 0.991 local terms energy: -513.919303 where: bonds (distance) C4'-P energy: -93.511 bonds (distance) P-C4' energy: -84.898 flat angles C4'-P-C4' energy: -117.672 flat angles P-C4'-P energy: -77.843 tors. eta vs tors. theta energy: -139.995 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 532 Temperature: 1.050000 Total energy: -1673.739870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.739870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.436860 (E_RNA) where: Base-Base interactions energy: -1148.404 where: short stacking energy: -499.849 Base-Backbone interact. energy: -0.466 local terms energy: -526.567526 where: bonds (distance) C4'-P energy: -100.960 bonds (distance) P-C4' energy: -89.560 flat angles C4'-P-C4' energy: -112.865 flat angles P-C4'-P energy: -75.923 tors. eta vs tors. theta energy: -147.260 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 532 Temperature: 1.100000 Total energy: -1632.511123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.511123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.973482 (E_RNA) where: Base-Base interactions energy: -1120.084 where: short stacking energy: -449.449 Base-Backbone interact. energy: -1.303 local terms energy: -512.586505 where: bonds (distance) C4'-P energy: -92.385 bonds (distance) P-C4' energy: -94.805 flat angles C4'-P-C4' energy: -103.725 flat angles P-C4'-P energy: -81.812 tors. eta vs tors. theta energy: -139.860 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 532 Temperature: 1.150000 Total energy: -1548.999875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.999875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.881199 (E_RNA) where: Base-Base interactions energy: -1088.732 where: short stacking energy: -457.339 Base-Backbone interact. energy: -2.414 local terms energy: -466.734875 where: bonds (distance) C4'-P energy: -71.971 bonds (distance) P-C4' energy: -83.530 flat angles C4'-P-C4' energy: -95.519 flat angles P-C4'-P energy: -74.480 tors. eta vs tors. theta energy: -141.234 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 532 Temperature: 1.200000 Total energy: -1368.689602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.689602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.703029 (E_RNA) where: Base-Base interactions energy: -944.112 where: short stacking energy: -387.408 Base-Backbone interact. energy: -3.116 local terms energy: -426.474587 where: bonds (distance) C4'-P energy: -72.515 bonds (distance) P-C4' energy: -85.118 flat angles C4'-P-C4' energy: -102.547 flat angles P-C4'-P energy: -55.050 tors. eta vs tors. theta energy: -111.244 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 532 Temperature: 1.250000 Total energy: -1353.043721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.043721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.887353 (E_RNA) where: Base-Base interactions energy: -931.116 where: short stacking energy: -375.640 Base-Backbone interact. energy: -3.361 local terms energy: -429.410902 where: bonds (distance) C4'-P energy: -79.427 bonds (distance) P-C4' energy: -87.223 flat angles C4'-P-C4' energy: -92.972 flat angles P-C4'-P energy: -62.693 tors. eta vs tors. theta energy: -107.095 Dist. restrs. and SS energy: 10.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 532 Temperature: 1.300000 Total energy: -1366.428808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.428808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.414710 (E_RNA) where: Base-Base interactions energy: -972.758 where: short stacking energy: -388.341 Base-Backbone interact. energy: 6.531 local terms energy: -402.188019 where: bonds (distance) C4'-P energy: -76.536 bonds (distance) P-C4' energy: -83.523 flat angles C4'-P-C4' energy: -88.429 flat angles P-C4'-P energy: -55.955 tors. eta vs tors. theta energy: -97.745 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 532 Temperature: 1.350000 Total energy: -1233.461928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.461928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.624825 (E_RNA) where: Base-Base interactions energy: -858.942 where: short stacking energy: -351.930 Base-Backbone interact. energy: -1.306 local terms energy: -384.376891 where: bonds (distance) C4'-P energy: -74.383 bonds (distance) P-C4' energy: -84.803 flat angles C4'-P-C4' energy: -88.456 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -92.876 Dist. restrs. and SS energy: 11.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 533 Temperature: 0.900000 Total energy: -1875.630231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.630231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.168586 (E_RNA) where: Base-Base interactions energy: -1317.510 where: short stacking energy: -558.055 Base-Backbone interact. energy: 2.329 local terms energy: -567.988105 where: bonds (distance) C4'-P energy: -105.373 bonds (distance) P-C4' energy: -95.948 flat angles C4'-P-C4' energy: -120.523 flat angles P-C4'-P energy: -79.890 tors. eta vs tors. theta energy: -166.254 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 533 Temperature: 0.950000 Total energy: -1803.082819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.082819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.819179 (E_RNA) where: Base-Base interactions energy: -1246.464 where: short stacking energy: -524.669 Base-Backbone interact. energy: -1.534 local terms energy: -556.820603 where: bonds (distance) C4'-P energy: -94.138 bonds (distance) P-C4' energy: -112.809 flat angles C4'-P-C4' energy: -115.750 flat angles P-C4'-P energy: -76.994 tors. eta vs tors. theta energy: -157.129 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 533 Temperature: 1.000000 Total energy: -1735.275843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.275843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.331272 (E_RNA) where: Base-Base interactions energy: -1197.200 where: short stacking energy: -497.178 Base-Backbone interact. energy: 1.777 local terms energy: -540.907794 where: bonds (distance) C4'-P energy: -98.548 bonds (distance) P-C4' energy: -96.309 flat angles C4'-P-C4' energy: -112.985 flat angles P-C4'-P energy: -84.251 tors. eta vs tors. theta energy: -148.815 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 533 Temperature: 1.050000 Total energy: -1662.108635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.108635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.362223 (E_RNA) where: Base-Base interactions energy: -1143.064 where: short stacking energy: -487.011 Base-Backbone interact. energy: -3.582 local terms energy: -516.715357 where: bonds (distance) C4'-P energy: -95.598 bonds (distance) P-C4' energy: -94.737 flat angles C4'-P-C4' energy: -110.229 flat angles P-C4'-P energy: -77.135 tors. eta vs tors. theta energy: -139.017 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 533 Temperature: 1.100000 Total energy: -1625.679733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.679733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.544891 (E_RNA) where: Base-Base interactions energy: -1141.209 where: short stacking energy: -470.136 Base-Backbone interact. energy: 3.586 local terms energy: -491.922049 where: bonds (distance) C4'-P energy: -96.416 bonds (distance) P-C4' energy: -93.151 flat angles C4'-P-C4' energy: -110.089 flat angles P-C4'-P energy: -57.094 tors. eta vs tors. theta energy: -135.172 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 533 Temperature: 1.150000 Total energy: -1443.454346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.454346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.225501 (E_RNA) where: Base-Base interactions energy: -982.069 where: short stacking energy: -439.067 Base-Backbone interact. energy: -3.587 local terms energy: -463.569488 where: bonds (distance) C4'-P energy: -76.457 bonds (distance) P-C4' energy: -95.056 flat angles C4'-P-C4' energy: -105.353 flat angles P-C4'-P energy: -71.273 tors. eta vs tors. theta energy: -115.430 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 533 Temperature: 1.200000 Total energy: -1525.019553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.019553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.357642 (E_RNA) where: Base-Base interactions energy: -1085.734 where: short stacking energy: -467.244 Base-Backbone interact. energy: -2.626 local terms energy: -447.998243 where: bonds (distance) C4'-P energy: -65.823 bonds (distance) P-C4' energy: -82.316 flat angles C4'-P-C4' energy: -99.980 flat angles P-C4'-P energy: -71.977 tors. eta vs tors. theta energy: -127.903 Dist. restrs. and SS energy: 11.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 533 Temperature: 1.250000 Total energy: -1372.519686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.519686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.325140 (E_RNA) where: Base-Base interactions energy: -947.414 where: short stacking energy: -384.370 Base-Backbone interact. energy: 1.173 local terms energy: -429.084414 where: bonds (distance) C4'-P energy: -87.072 bonds (distance) P-C4' energy: -93.548 flat angles C4'-P-C4' energy: -90.561 flat angles P-C4'-P energy: -48.637 tors. eta vs tors. theta energy: -109.266 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 533 Temperature: 1.300000 Total energy: -1284.475011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.475011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.566567 (E_RNA) where: Base-Base interactions energy: -872.634 where: short stacking energy: -356.491 Base-Backbone interact. energy: -0.996 local terms energy: -416.936596 where: bonds (distance) C4'-P energy: -82.643 bonds (distance) P-C4' energy: -87.135 flat angles C4'-P-C4' energy: -109.987 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -94.060 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 533 Temperature: 1.350000 Total energy: -1227.593436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.593436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.562920 (E_RNA) where: Base-Base interactions energy: -864.394 where: short stacking energy: -324.051 Base-Backbone interact. energy: -0.248 local terms energy: -381.921757 where: bonds (distance) C4'-P energy: -86.241 bonds (distance) P-C4' energy: -85.696 flat angles C4'-P-C4' energy: -90.724 flat angles P-C4'-P energy: -49.475 tors. eta vs tors. theta energy: -69.787 Dist. restrs. and SS energy: 18.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 534 Temperature: 0.900000 Total energy: -1891.254913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.254913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.933957 (E_RNA) where: Base-Base interactions energy: -1319.104 where: short stacking energy: -550.828 Base-Backbone interact. energy: -0.961 local terms energy: -578.868854 where: bonds (distance) C4'-P energy: -115.210 bonds (distance) P-C4' energy: -106.445 flat angles C4'-P-C4' energy: -118.855 flat angles P-C4'-P energy: -78.952 tors. eta vs tors. theta energy: -159.407 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 534 Temperature: 0.950000 Total energy: -1797.261779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.261779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.344644 (E_RNA) where: Base-Base interactions energy: -1247.331 where: short stacking energy: -509.453 Base-Backbone interact. energy: -0.989 local terms energy: -550.024728 where: bonds (distance) C4'-P energy: -87.606 bonds (distance) P-C4' energy: -99.602 flat angles C4'-P-C4' energy: -125.235 flat angles P-C4'-P energy: -83.170 tors. eta vs tors. theta energy: -154.412 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 534 Temperature: 1.000000 Total energy: -1764.857933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.857933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.957638 (E_RNA) where: Base-Base interactions energy: -1226.482 where: short stacking energy: -506.294 Base-Backbone interact. energy: -1.139 local terms energy: -538.336642 where: bonds (distance) C4'-P energy: -105.942 bonds (distance) P-C4' energy: -93.369 flat angles C4'-P-C4' energy: -109.324 flat angles P-C4'-P energy: -75.401 tors. eta vs tors. theta energy: -154.300 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 534 Temperature: 1.050000 Total energy: -1683.498147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.498147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.323196 (E_RNA) where: Base-Base interactions energy: -1166.993 where: short stacking energy: -458.975 Base-Backbone interact. energy: -2.911 local terms energy: -514.418316 where: bonds (distance) C4'-P energy: -102.665 bonds (distance) P-C4' energy: -104.651 flat angles C4'-P-C4' energy: -98.943 flat angles P-C4'-P energy: -66.776 tors. eta vs tors. theta energy: -141.384 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 534 Temperature: 1.100000 Total energy: -1637.456847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.456847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.303297 (E_RNA) where: Base-Base interactions energy: -1140.498 where: short stacking energy: -456.218 Base-Backbone interact. energy: -0.123 local terms energy: -499.682350 where: bonds (distance) C4'-P energy: -91.595 bonds (distance) P-C4' energy: -105.076 flat angles C4'-P-C4' energy: -100.136 flat angles P-C4'-P energy: -74.845 tors. eta vs tors. theta energy: -128.030 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 534 Temperature: 1.150000 Total energy: -1480.566305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.566305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.506710 (E_RNA) where: Base-Base interactions energy: -1010.742 where: short stacking energy: -402.921 Base-Backbone interact. energy: -3.049 local terms energy: -471.715547 where: bonds (distance) C4'-P energy: -95.686 bonds (distance) P-C4' energy: -97.049 flat angles C4'-P-C4' energy: -104.162 flat angles P-C4'-P energy: -62.446 tors. eta vs tors. theta energy: -112.372 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 534 Temperature: 1.200000 Total energy: -1484.281257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.281257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.070459 (E_RNA) where: Base-Base interactions energy: -1021.403 where: short stacking energy: -424.331 Base-Backbone interact. energy: -0.945 local terms energy: -474.722396 where: bonds (distance) C4'-P energy: -90.060 bonds (distance) P-C4' energy: -88.618 flat angles C4'-P-C4' energy: -100.037 flat angles P-C4'-P energy: -65.793 tors. eta vs tors. theta energy: -130.215 Dist. restrs. and SS energy: 12.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 534 Temperature: 1.250000 Total energy: -1368.389272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.389272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.096882 (E_RNA) where: Base-Base interactions energy: -941.633 where: short stacking energy: -377.150 Base-Backbone interact. energy: -3.316 local terms energy: -425.147305 where: bonds (distance) C4'-P energy: -84.718 bonds (distance) P-C4' energy: -94.173 flat angles C4'-P-C4' energy: -92.488 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -111.599 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 534 Temperature: 1.300000 Total energy: -1296.596500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.596500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.316752 (E_RNA) where: Base-Base interactions energy: -918.804 where: short stacking energy: -357.230 Base-Backbone interact. energy: -1.780 local terms energy: -380.732556 where: bonds (distance) C4'-P energy: -87.983 bonds (distance) P-C4' energy: -75.457 flat angles C4'-P-C4' energy: -93.701 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -78.493 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 534 Temperature: 1.350000 Total energy: -1247.095589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.095589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.321981 (E_RNA) where: Base-Base interactions energy: -846.658 where: short stacking energy: -349.900 Base-Backbone interact. energy: 0.991 local terms energy: -412.655380 where: bonds (distance) C4'-P energy: -87.686 bonds (distance) P-C4' energy: -76.478 flat angles C4'-P-C4' energy: -100.880 flat angles P-C4'-P energy: -61.183 tors. eta vs tors. theta energy: -86.429 Dist. restrs. and SS energy: 11.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 535 Temperature: 0.900000 Total energy: -1857.002619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.002619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.446730 (E_RNA) where: Base-Base interactions energy: -1306.447 where: short stacking energy: -566.230 Base-Backbone interact. energy: 1.577 local terms energy: -559.576534 where: bonds (distance) C4'-P energy: -93.495 bonds (distance) P-C4' energy: -105.191 flat angles C4'-P-C4' energy: -115.444 flat angles P-C4'-P energy: -86.951 tors. eta vs tors. theta energy: -158.496 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 535 Temperature: 0.950000 Total energy: -1790.051729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.051729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.010461 (E_RNA) where: Base-Base interactions energy: -1247.738 where: short stacking energy: -500.444 Base-Backbone interact. energy: -0.242 local terms energy: -543.030492 where: bonds (distance) C4'-P energy: -102.531 bonds (distance) P-C4' energy: -107.470 flat angles C4'-P-C4' energy: -105.862 flat angles P-C4'-P energy: -73.629 tors. eta vs tors. theta energy: -153.539 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 535 Temperature: 1.000000 Total energy: -1740.668264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.668264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.042247 (E_RNA) where: Base-Base interactions energy: -1206.998 where: short stacking energy: -495.122 Base-Backbone interact. energy: -2.680 local terms energy: -532.365013 where: bonds (distance) C4'-P energy: -94.012 bonds (distance) P-C4' energy: -103.604 flat angles C4'-P-C4' energy: -117.405 flat angles P-C4'-P energy: -70.168 tors. eta vs tors. theta energy: -147.176 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 535 Temperature: 1.050000 Total energy: -1707.304478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.304478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.546260 (E_RNA) where: Base-Base interactions energy: -1178.831 where: short stacking energy: -496.376 Base-Backbone interact. energy: -1.368 local terms energy: -528.346660 where: bonds (distance) C4'-P energy: -103.113 bonds (distance) P-C4' energy: -97.355 flat angles C4'-P-C4' energy: -112.833 flat angles P-C4'-P energy: -72.938 tors. eta vs tors. theta energy: -142.108 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 535 Temperature: 1.100000 Total energy: -1605.157441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.157441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.133023 (E_RNA) where: Base-Base interactions energy: -1153.474 where: short stacking energy: -468.500 Base-Backbone interact. energy: 0.855 local terms energy: -454.513665 where: bonds (distance) C4'-P energy: -76.752 bonds (distance) P-C4' energy: -81.023 flat angles C4'-P-C4' energy: -93.378 flat angles P-C4'-P energy: -62.313 tors. eta vs tors. theta energy: -141.047 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 535 Temperature: 1.150000 Total energy: -1511.728862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.728862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.623214 (E_RNA) where: Base-Base interactions energy: -1041.509 where: short stacking energy: -445.407 Base-Backbone interact. energy: -0.920 local terms energy: -473.193846 where: bonds (distance) C4'-P energy: -84.746 bonds (distance) P-C4' energy: -90.206 flat angles C4'-P-C4' energy: -104.862 flat angles P-C4'-P energy: -70.110 tors. eta vs tors. theta energy: -123.270 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 535 Temperature: 1.200000 Total energy: -1427.573933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.573933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.225633 (E_RNA) where: Base-Base interactions energy: -987.621 where: short stacking energy: -410.943 Base-Backbone interact. energy: -0.347 local terms energy: -449.257555 where: bonds (distance) C4'-P energy: -87.181 bonds (distance) P-C4' energy: -94.896 flat angles C4'-P-C4' energy: -110.285 flat angles P-C4'-P energy: -53.885 tors. eta vs tors. theta energy: -103.011 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 535 Temperature: 1.250000 Total energy: -1360.094927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.094927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.045797 (E_RNA) where: Base-Base interactions energy: -946.025 where: short stacking energy: -386.502 Base-Backbone interact. energy: -2.743 local terms energy: -415.277114 where: bonds (distance) C4'-P energy: -73.242 bonds (distance) P-C4' energy: -97.748 flat angles C4'-P-C4' energy: -82.817 flat angles P-C4'-P energy: -63.837 tors. eta vs tors. theta energy: -97.632 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 535 Temperature: 1.300000 Total energy: -1311.141587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.141587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.789673 (E_RNA) where: Base-Base interactions energy: -896.352 where: short stacking energy: -367.163 Base-Backbone interact. energy: 4.357 local terms energy: -425.794162 where: bonds (distance) C4'-P energy: -96.015 bonds (distance) P-C4' energy: -92.795 flat angles C4'-P-C4' energy: -88.599 flat angles P-C4'-P energy: -58.738 tors. eta vs tors. theta energy: -89.648 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 535 Temperature: 1.350000 Total energy: -1237.962317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.962317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.256790 (E_RNA) where: Base-Base interactions energy: -861.348 where: short stacking energy: -350.168 Base-Backbone interact. energy: -0.030 local terms energy: -385.878397 where: bonds (distance) C4'-P energy: -77.440 bonds (distance) P-C4' energy: -76.602 flat angles C4'-P-C4' energy: -79.556 flat angles P-C4'-P energy: -51.710 tors. eta vs tors. theta energy: -100.570 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 536 Temperature: 0.900000 Total energy: -1830.736818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.736818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.785633 (E_RNA) where: Base-Base interactions energy: -1293.893 where: short stacking energy: -544.950 Base-Backbone interact. energy: -1.612 local terms energy: -537.280406 where: bonds (distance) C4'-P energy: -86.197 bonds (distance) P-C4' energy: -107.044 flat angles C4'-P-C4' energy: -116.621 flat angles P-C4'-P energy: -78.298 tors. eta vs tors. theta energy: -149.120 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 536 Temperature: 0.950000 Total energy: -1845.799149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.799149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.309496 (E_RNA) where: Base-Base interactions energy: -1300.086 where: short stacking energy: -545.638 Base-Backbone interact. energy: 1.154 local terms energy: -554.377352 where: bonds (distance) C4'-P energy: -98.634 bonds (distance) P-C4' energy: -92.125 flat angles C4'-P-C4' energy: -122.503 flat angles P-C4'-P energy: -75.417 tors. eta vs tors. theta energy: -165.699 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 536 Temperature: 1.000000 Total energy: -1730.490586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.490586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.549301 (E_RNA) where: Base-Base interactions energy: -1198.010 where: short stacking energy: -497.187 Base-Backbone interact. energy: -3.149 local terms energy: -531.389870 where: bonds (distance) C4'-P energy: -96.666 bonds (distance) P-C4' energy: -94.706 flat angles C4'-P-C4' energy: -115.915 flat angles P-C4'-P energy: -84.363 tors. eta vs tors. theta energy: -139.741 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 536 Temperature: 1.050000 Total energy: -1666.418697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.418697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.041527 (E_RNA) where: Base-Base interactions energy: -1136.837 where: short stacking energy: -445.075 Base-Backbone interact. energy: -1.132 local terms energy: -532.072522 where: bonds (distance) C4'-P energy: -99.301 bonds (distance) P-C4' energy: -93.586 flat angles C4'-P-C4' energy: -116.791 flat angles P-C4'-P energy: -84.986 tors. eta vs tors. theta energy: -137.409 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 536 Temperature: 1.100000 Total energy: -1618.883559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.883559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.674448 (E_RNA) where: Base-Base interactions energy: -1150.688 where: short stacking energy: -470.606 Base-Backbone interact. energy: 2.361 local terms energy: -472.347649 where: bonds (distance) C4'-P energy: -80.044 bonds (distance) P-C4' energy: -97.159 flat angles C4'-P-C4' energy: -88.731 flat angles P-C4'-P energy: -68.730 tors. eta vs tors. theta energy: -137.684 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 536 Temperature: 1.150000 Total energy: -1477.806030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.806030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.042802 (E_RNA) where: Base-Base interactions energy: -1006.780 where: short stacking energy: -441.246 Base-Backbone interact. energy: 0.314 local terms energy: -477.576276 where: bonds (distance) C4'-P energy: -104.205 bonds (distance) P-C4' energy: -86.643 flat angles C4'-P-C4' energy: -102.501 flat angles P-C4'-P energy: -67.611 tors. eta vs tors. theta energy: -116.617 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 536 Temperature: 1.200000 Total energy: -1461.118380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.118380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.350332 (E_RNA) where: Base-Base interactions energy: -1001.718 where: short stacking energy: -428.108 Base-Backbone interact. energy: 0.864 local terms energy: -468.496681 where: bonds (distance) C4'-P energy: -95.345 bonds (distance) P-C4' energy: -86.437 flat angles C4'-P-C4' energy: -106.394 flat angles P-C4'-P energy: -58.410 tors. eta vs tors. theta energy: -121.910 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 536 Temperature: 1.250000 Total energy: -1362.954936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.954936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.383917 (E_RNA) where: Base-Base interactions energy: -951.158 where: short stacking energy: -370.515 Base-Backbone interact. energy: 3.927 local terms energy: -418.153025 where: bonds (distance) C4'-P energy: -75.934 bonds (distance) P-C4' energy: -92.546 flat angles C4'-P-C4' energy: -82.638 flat angles P-C4'-P energy: -64.301 tors. eta vs tors. theta energy: -102.733 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 536 Temperature: 1.300000 Total energy: -1305.108235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.108235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.371270 (E_RNA) where: Base-Base interactions energy: -931.461 where: short stacking energy: -366.365 Base-Backbone interact. energy: 5.246 local terms energy: -392.156247 where: bonds (distance) C4'-P energy: -76.829 bonds (distance) P-C4' energy: -89.929 flat angles C4'-P-C4' energy: -93.575 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -79.799 Dist. restrs. and SS energy: 13.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 536 Temperature: 1.350000 Total energy: -1277.899562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.899562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.997917 (E_RNA) where: Base-Base interactions energy: -875.059 where: short stacking energy: -350.593 Base-Backbone interact. energy: -1.483 local terms energy: -405.456250 where: bonds (distance) C4'-P energy: -103.373 bonds (distance) P-C4' energy: -75.286 flat angles C4'-P-C4' energy: -87.525 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -91.820 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 537 Temperature: 0.900000 Total energy: -1837.697563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.697563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.632563 (E_RNA) where: Base-Base interactions energy: -1281.201 where: short stacking energy: -528.765 Base-Backbone interact. energy: -2.632 local terms energy: -554.799523 where: bonds (distance) C4'-P energy: -96.706 bonds (distance) P-C4' energy: -101.580 flat angles C4'-P-C4' energy: -113.740 flat angles P-C4'-P energy: -85.318 tors. eta vs tors. theta energy: -157.455 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 537 Temperature: 0.950000 Total energy: -1822.062538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.062538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.206968 (E_RNA) where: Base-Base interactions energy: -1266.737 where: short stacking energy: -535.573 Base-Backbone interact. energy: -0.262 local terms energy: -562.207435 where: bonds (distance) C4'-P energy: -100.366 bonds (distance) P-C4' energy: -108.086 flat angles C4'-P-C4' energy: -112.470 flat angles P-C4'-P energy: -85.396 tors. eta vs tors. theta energy: -155.890 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 537 Temperature: 1.000000 Total energy: -1718.767801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.767801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.783540 (E_RNA) where: Base-Base interactions energy: -1210.602 where: short stacking energy: -510.633 Base-Backbone interact. energy: 1.194 local terms energy: -511.374722 where: bonds (distance) C4'-P energy: -99.546 bonds (distance) P-C4' energy: -94.287 flat angles C4'-P-C4' energy: -108.052 flat angles P-C4'-P energy: -70.352 tors. eta vs tors. theta energy: -139.137 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 537 Temperature: 1.050000 Total energy: -1685.158298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.158298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.993637 (E_RNA) where: Base-Base interactions energy: -1175.102 where: short stacking energy: -463.700 Base-Backbone interact. energy: -1.081 local terms energy: -512.811057 where: bonds (distance) C4'-P energy: -96.145 bonds (distance) P-C4' energy: -89.774 flat angles C4'-P-C4' energy: -110.422 flat angles P-C4'-P energy: -76.484 tors. eta vs tors. theta energy: -139.987 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 537 Temperature: 1.100000 Total energy: -1606.552638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.552638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.070404 (E_RNA) where: Base-Base interactions energy: -1112.080 where: short stacking energy: -453.152 Base-Backbone interact. energy: -0.505 local terms energy: -496.485811 where: bonds (distance) C4'-P energy: -97.866 bonds (distance) P-C4' energy: -102.049 flat angles C4'-P-C4' energy: -98.645 flat angles P-C4'-P energy: -66.185 tors. eta vs tors. theta energy: -131.742 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 537 Temperature: 1.150000 Total energy: -1577.897137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.897137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.531590 (E_RNA) where: Base-Base interactions energy: -1077.385 where: short stacking energy: -431.317 Base-Backbone interact. energy: -3.251 local terms energy: -505.895737 where: bonds (distance) C4'-P energy: -93.210 bonds (distance) P-C4' energy: -104.695 flat angles C4'-P-C4' energy: -103.600 flat angles P-C4'-P energy: -76.841 tors. eta vs tors. theta energy: -127.550 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 537 Temperature: 1.200000 Total energy: -1429.963932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.963932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.446216 (E_RNA) where: Base-Base interactions energy: -970.607 where: short stacking energy: -380.362 Base-Backbone interact. energy: -2.727 local terms energy: -460.112569 where: bonds (distance) C4'-P energy: -92.439 bonds (distance) P-C4' energy: -86.071 flat angles C4'-P-C4' energy: -96.457 flat angles P-C4'-P energy: -67.617 tors. eta vs tors. theta energy: -117.528 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 537 Temperature: 1.250000 Total energy: -1358.500690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.500690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.745385 (E_RNA) where: Base-Base interactions energy: -945.692 where: short stacking energy: -379.718 Base-Backbone interact. energy: -0.839 local terms energy: -417.214555 where: bonds (distance) C4'-P energy: -86.931 bonds (distance) P-C4' energy: -88.450 flat angles C4'-P-C4' energy: -90.928 flat angles P-C4'-P energy: -66.644 tors. eta vs tors. theta energy: -84.262 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 537 Temperature: 1.300000 Total energy: -1290.133557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.133557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.123311 (E_RNA) where: Base-Base interactions energy: -905.664 where: short stacking energy: -352.028 Base-Backbone interact. energy: -0.733 local terms energy: -395.725915 where: bonds (distance) C4'-P energy: -77.837 bonds (distance) P-C4' energy: -68.722 flat angles C4'-P-C4' energy: -91.065 flat angles P-C4'-P energy: -69.139 tors. eta vs tors. theta energy: -88.964 Dist. restrs. and SS energy: 11.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 537 Temperature: 1.350000 Total energy: -1299.109624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.109624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.021854 (E_RNA) where: Base-Base interactions energy: -880.113 where: short stacking energy: -361.442 Base-Backbone interact. energy: -3.701 local terms energy: -419.207900 where: bonds (distance) C4'-P energy: -83.096 bonds (distance) P-C4' energy: -79.238 flat angles C4'-P-C4' energy: -97.285 flat angles P-C4'-P energy: -67.757 tors. eta vs tors. theta energy: -91.832 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 538 Temperature: 0.900000 Total energy: -1829.511688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.511688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.739274 (E_RNA) where: Base-Base interactions energy: -1288.028 where: short stacking energy: -542.132 Base-Backbone interact. energy: 2.023 local terms energy: -549.734729 where: bonds (distance) C4'-P energy: -92.946 bonds (distance) P-C4' energy: -104.428 flat angles C4'-P-C4' energy: -116.966 flat angles P-C4'-P energy: -79.838 tors. eta vs tors. theta energy: -155.557 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 538 Temperature: 0.950000 Total energy: -1803.472282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.472282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.010213 (E_RNA) where: Base-Base interactions energy: -1243.943 where: short stacking energy: -490.495 Base-Backbone interact. energy: -2.635 local terms energy: -558.431399 where: bonds (distance) C4'-P energy: -112.041 bonds (distance) P-C4' energy: -106.335 flat angles C4'-P-C4' energy: -114.110 flat angles P-C4'-P energy: -85.797 tors. eta vs tors. theta energy: -140.148 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 538 Temperature: 1.000000 Total energy: -1730.357910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.357910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.838904 (E_RNA) where: Base-Base interactions energy: -1201.468 where: short stacking energy: -506.093 Base-Backbone interact. energy: -2.312 local terms energy: -529.059621 where: bonds (distance) C4'-P energy: -89.799 bonds (distance) P-C4' energy: -110.481 flat angles C4'-P-C4' energy: -103.209 flat angles P-C4'-P energy: -81.311 tors. eta vs tors. theta energy: -144.260 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 538 Temperature: 1.050000 Total energy: -1657.129007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.129007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.086492 (E_RNA) where: Base-Base interactions energy: -1153.168 where: short stacking energy: -481.256 Base-Backbone interact. energy: -1.356 local terms energy: -504.563387 where: bonds (distance) C4'-P energy: -88.677 bonds (distance) P-C4' energy: -99.512 flat angles C4'-P-C4' energy: -101.589 flat angles P-C4'-P energy: -83.276 tors. eta vs tors. theta energy: -131.509 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 538 Temperature: 1.100000 Total energy: -1578.395068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.395068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.939242 (E_RNA) where: Base-Base interactions energy: -1090.017 where: short stacking energy: -474.567 Base-Backbone interact. energy: -3.400 local terms energy: -494.522023 where: bonds (distance) C4'-P energy: -94.287 bonds (distance) P-C4' energy: -88.804 flat angles C4'-P-C4' energy: -107.911 flat angles P-C4'-P energy: -67.813 tors. eta vs tors. theta energy: -135.708 Dist. restrs. and SS energy: 9.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 538 Temperature: 1.150000 Total energy: -1556.470103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.470103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.498825 (E_RNA) where: Base-Base interactions energy: -1085.463 where: short stacking energy: -443.871 Base-Backbone interact. energy: -1.273 local terms energy: -471.762213 where: bonds (distance) C4'-P energy: -91.895 bonds (distance) P-C4' energy: -92.214 flat angles C4'-P-C4' energy: -96.254 flat angles P-C4'-P energy: -66.470 tors. eta vs tors. theta energy: -124.930 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 538 Temperature: 1.200000 Total energy: -1443.909744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.909744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.658506 (E_RNA) where: Base-Base interactions energy: -987.325 where: short stacking energy: -415.980 Base-Backbone interact. energy: -2.805 local terms energy: -460.528348 where: bonds (distance) C4'-P energy: -89.873 bonds (distance) P-C4' energy: -89.854 flat angles C4'-P-C4' energy: -93.357 flat angles P-C4'-P energy: -68.309 tors. eta vs tors. theta energy: -119.135 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 538 Temperature: 1.250000 Total energy: -1384.827855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.827855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.205214 (E_RNA) where: Base-Base interactions energy: -962.178 where: short stacking energy: -393.119 Base-Backbone interact. energy: 2.336 local terms energy: -430.363809 where: bonds (distance) C4'-P energy: -80.855 bonds (distance) P-C4' energy: -77.999 flat angles C4'-P-C4' energy: -101.472 flat angles P-C4'-P energy: -55.728 tors. eta vs tors. theta energy: -114.309 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 538 Temperature: 1.300000 Total energy: -1267.835885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.835885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.725489 (E_RNA) where: Base-Base interactions energy: -882.782 where: short stacking energy: -344.711 Base-Backbone interact. energy: -2.969 local terms energy: -390.974390 where: bonds (distance) C4'-P energy: -81.124 bonds (distance) P-C4' energy: -70.596 flat angles C4'-P-C4' energy: -79.575 flat angles P-C4'-P energy: -63.040 tors. eta vs tors. theta energy: -96.639 Dist. restrs. and SS energy: 8.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 538 Temperature: 1.350000 Total energy: -1296.544167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.544167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.959095 (E_RNA) where: Base-Base interactions energy: -915.337 where: short stacking energy: -374.042 Base-Backbone interact. energy: -0.586 local terms energy: -388.036104 where: bonds (distance) C4'-P energy: -77.009 bonds (distance) P-C4' energy: -71.673 flat angles C4'-P-C4' energy: -100.143 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -100.304 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 539 Temperature: 0.900000 Total energy: -1829.816230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.816230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.381503 (E_RNA) where: Base-Base interactions energy: -1279.821 where: short stacking energy: -524.767 Base-Backbone interact. energy: 3.355 local terms energy: -559.915971 where: bonds (distance) C4'-P energy: -104.589 bonds (distance) P-C4' energy: -95.919 flat angles C4'-P-C4' energy: -124.927 flat angles P-C4'-P energy: -81.405 tors. eta vs tors. theta energy: -153.075 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 539 Temperature: 0.950000 Total energy: -1810.861047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.861047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.269401 (E_RNA) where: Base-Base interactions energy: -1268.724 where: short stacking energy: -519.282 Base-Backbone interact. energy: 0.162 local terms energy: -543.708108 where: bonds (distance) C4'-P energy: -90.821 bonds (distance) P-C4' energy: -105.074 flat angles C4'-P-C4' energy: -112.958 flat angles P-C4'-P energy: -85.834 tors. eta vs tors. theta energy: -149.021 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 539 Temperature: 1.000000 Total energy: -1719.348687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.348687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.188405 (E_RNA) where: Base-Base interactions energy: -1199.113 where: short stacking energy: -486.933 Base-Backbone interact. energy: 1.041 local terms energy: -523.116280 where: bonds (distance) C4'-P energy: -94.453 bonds (distance) P-C4' energy: -96.474 flat angles C4'-P-C4' energy: -115.745 flat angles P-C4'-P energy: -79.219 tors. eta vs tors. theta energy: -137.225 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 539 Temperature: 1.050000 Total energy: -1670.708777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.708777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.487869 (E_RNA) where: Base-Base interactions energy: -1168.167 where: short stacking energy: -460.480 Base-Backbone interact. energy: -1.422 local terms energy: -502.899646 where: bonds (distance) C4'-P energy: -88.294 bonds (distance) P-C4' energy: -108.685 flat angles C4'-P-C4' energy: -111.373 flat angles P-C4'-P energy: -55.898 tors. eta vs tors. theta energy: -138.650 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 539 Temperature: 1.100000 Total energy: -1605.845122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.845122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.468460 (E_RNA) where: Base-Base interactions energy: -1121.065 where: short stacking energy: -471.184 Base-Backbone interact. energy: -0.996 local terms energy: -496.407822 where: bonds (distance) C4'-P energy: -92.490 bonds (distance) P-C4' energy: -76.305 flat angles C4'-P-C4' energy: -114.345 flat angles P-C4'-P energy: -74.339 tors. eta vs tors. theta energy: -138.929 Dist. restrs. and SS energy: 12.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 539 Temperature: 1.150000 Total energy: -1572.679670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.679670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.803622 (E_RNA) where: Base-Base interactions energy: -1100.750 where: short stacking energy: -429.679 Base-Backbone interact. energy: -0.256 local terms energy: -475.797559 where: bonds (distance) C4'-P energy: -74.022 bonds (distance) P-C4' energy: -101.417 flat angles C4'-P-C4' energy: -97.026 flat angles P-C4'-P energy: -74.912 tors. eta vs tors. theta energy: -128.421 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 539 Temperature: 1.200000 Total energy: -1512.083779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.083779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.717939 (E_RNA) where: Base-Base interactions energy: -1048.389 where: short stacking energy: -442.371 Base-Backbone interact. energy: -1.850 local terms energy: -467.478564 where: bonds (distance) C4'-P energy: -69.015 bonds (distance) P-C4' energy: -96.792 flat angles C4'-P-C4' energy: -106.016 flat angles P-C4'-P energy: -61.118 tors. eta vs tors. theta energy: -134.537 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 539 Temperature: 1.250000 Total energy: -1373.605148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.605148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.789189 (E_RNA) where: Base-Base interactions energy: -992.739 where: short stacking energy: -409.416 Base-Backbone interact. energy: -0.830 local terms energy: -388.221001 where: bonds (distance) C4'-P energy: -57.234 bonds (distance) P-C4' energy: -83.092 flat angles C4'-P-C4' energy: -90.203 flat angles P-C4'-P energy: -55.040 tors. eta vs tors. theta energy: -102.653 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 539 Temperature: 1.300000 Total energy: -1261.540703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.540703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.411903 (E_RNA) where: Base-Base interactions energy: -849.764 where: short stacking energy: -333.686 Base-Backbone interact. energy: 4.656 local terms energy: -429.303753 where: bonds (distance) C4'-P energy: -88.542 bonds (distance) P-C4' energy: -84.225 flat angles C4'-P-C4' energy: -99.552 flat angles P-C4'-P energy: -72.947 tors. eta vs tors. theta energy: -84.037 Dist. restrs. and SS energy: 12.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 539 Temperature: 1.350000 Total energy: -1321.953004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.953004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.797786 (E_RNA) where: Base-Base interactions energy: -949.840 where: short stacking energy: -381.275 Base-Backbone interact. energy: -3.356 local terms energy: -375.601340 where: bonds (distance) C4'-P energy: -77.284 bonds (distance) P-C4' energy: -65.044 flat angles C4'-P-C4' energy: -96.878 flat angles P-C4'-P energy: -48.880 tors. eta vs tors. theta energy: -87.514 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 540 Temperature: 0.900000 Total energy: -1847.546072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.546072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.384046 (E_RNA) where: Base-Base interactions energy: -1285.181 where: short stacking energy: -543.895 Base-Backbone interact. energy: 0.194 local terms energy: -569.396721 where: bonds (distance) C4'-P energy: -107.281 bonds (distance) P-C4' energy: -98.014 flat angles C4'-P-C4' energy: -120.803 flat angles P-C4'-P energy: -78.575 tors. eta vs tors. theta energy: -164.723 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 540 Temperature: 0.950000 Total energy: -1768.206845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.206845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.920281 (E_RNA) where: Base-Base interactions energy: -1232.844 where: short stacking energy: -514.111 Base-Backbone interact. energy: -4.838 local terms energy: -532.238583 where: bonds (distance) C4'-P energy: -100.503 bonds (distance) P-C4' energy: -110.575 flat angles C4'-P-C4' energy: -107.223 flat angles P-C4'-P energy: -69.842 tors. eta vs tors. theta energy: -144.095 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 540 Temperature: 1.000000 Total energy: -1708.402151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.402151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.022064 (E_RNA) where: Base-Base interactions energy: -1169.387 where: short stacking energy: -483.504 Base-Backbone interact. energy: 0.460 local terms energy: -542.095503 where: bonds (distance) C4'-P energy: -90.582 bonds (distance) P-C4' energy: -115.841 flat angles C4'-P-C4' energy: -115.762 flat angles P-C4'-P energy: -73.131 tors. eta vs tors. theta energy: -146.780 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 540 Temperature: 1.050000 Total energy: -1683.854573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.854573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.104988 (E_RNA) where: Base-Base interactions energy: -1180.638 where: short stacking energy: -480.679 Base-Backbone interact. energy: -1.696 local terms energy: -504.770982 where: bonds (distance) C4'-P energy: -89.832 bonds (distance) P-C4' energy: -91.425 flat angles C4'-P-C4' energy: -106.290 flat angles P-C4'-P energy: -67.887 tors. eta vs tors. theta energy: -149.338 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 540 Temperature: 1.100000 Total energy: -1584.578903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.578903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.867488 (E_RNA) where: Base-Base interactions energy: -1132.485 where: short stacking energy: -457.122 Base-Backbone interact. energy: 6.709 local terms energy: -461.091581 where: bonds (distance) C4'-P energy: -70.644 bonds (distance) P-C4' energy: -91.588 flat angles C4'-P-C4' energy: -103.682 flat angles P-C4'-P energy: -60.467 tors. eta vs tors. theta energy: -134.711 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 540 Temperature: 1.150000 Total energy: -1558.624209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.624209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.350237 (E_RNA) where: Base-Base interactions energy: -1081.641 where: short stacking energy: -450.181 Base-Backbone interact. energy: -1.147 local terms energy: -484.562801 where: bonds (distance) C4'-P energy: -85.764 bonds (distance) P-C4' energy: -88.611 flat angles C4'-P-C4' energy: -107.018 flat angles P-C4'-P energy: -60.956 tors. eta vs tors. theta energy: -142.213 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 540 Temperature: 1.200000 Total energy: -1402.812256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.812256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.650837 (E_RNA) where: Base-Base interactions energy: -972.199 where: short stacking energy: -376.251 Base-Backbone interact. energy: -3.607 local terms energy: -428.844663 where: bonds (distance) C4'-P energy: -76.891 bonds (distance) P-C4' energy: -90.957 flat angles C4'-P-C4' energy: -95.112 flat angles P-C4'-P energy: -74.622 tors. eta vs tors. theta energy: -91.263 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 540 Temperature: 1.250000 Total energy: -1415.661427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.661427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.817070 (E_RNA) where: Base-Base interactions energy: -996.091 where: short stacking energy: -414.722 Base-Backbone interact. energy: -0.844 local terms energy: -426.882620 where: bonds (distance) C4'-P energy: -68.833 bonds (distance) P-C4' energy: -85.238 flat angles C4'-P-C4' energy: -101.032 flat angles P-C4'-P energy: -56.223 tors. eta vs tors. theta energy: -115.557 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 540 Temperature: 1.300000 Total energy: -1289.909340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.909340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.351473 (E_RNA) where: Base-Base interactions energy: -896.392 where: short stacking energy: -362.721 Base-Backbone interact. energy: 2.266 local terms energy: -407.225867 where: bonds (distance) C4'-P energy: -74.697 bonds (distance) P-C4' energy: -85.667 flat angles C4'-P-C4' energy: -93.027 flat angles P-C4'-P energy: -66.307 tors. eta vs tors. theta energy: -87.528 Dist. restrs. and SS energy: 11.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 540 Temperature: 1.350000 Total energy: -1223.750436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.750436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.189459 (E_RNA) where: Base-Base interactions energy: -846.612 where: short stacking energy: -336.397 Base-Backbone interact. energy: 1.200 local terms energy: -388.777480 where: bonds (distance) C4'-P energy: -82.851 bonds (distance) P-C4' energy: -86.186 flat angles C4'-P-C4' energy: -84.919 flat angles P-C4'-P energy: -55.518 tors. eta vs tors. theta energy: -79.303 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 541 Temperature: 0.900000 Total energy: -1851.663972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.663972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.628742 (E_RNA) where: Base-Base interactions energy: -1295.912 where: short stacking energy: -551.051 Base-Backbone interact. energy: 0.383 local terms energy: -564.100266 where: bonds (distance) C4'-P energy: -101.017 bonds (distance) P-C4' energy: -106.778 flat angles C4'-P-C4' energy: -111.661 flat angles P-C4'-P energy: -83.977 tors. eta vs tors. theta energy: -160.667 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 541 Temperature: 0.950000 Total energy: -1759.231666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.231666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.126566 (E_RNA) where: Base-Base interactions energy: -1226.379 where: short stacking energy: -497.773 Base-Backbone interact. energy: 0.170 local terms energy: -534.918367 where: bonds (distance) C4'-P energy: -86.267 bonds (distance) P-C4' energy: -104.063 flat angles C4'-P-C4' energy: -114.689 flat angles P-C4'-P energy: -92.151 tors. eta vs tors. theta energy: -137.749 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 541 Temperature: 1.000000 Total energy: -1688.627736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.627736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.497524 (E_RNA) where: Base-Base interactions energy: -1163.386 where: short stacking energy: -471.173 Base-Backbone interact. energy: -2.121 local terms energy: -524.990379 where: bonds (distance) C4'-P energy: -103.923 bonds (distance) P-C4' energy: -96.264 flat angles C4'-P-C4' energy: -113.129 flat angles P-C4'-P energy: -71.498 tors. eta vs tors. theta energy: -140.177 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 541 Temperature: 1.050000 Total energy: -1680.366512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.366512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.957811 (E_RNA) where: Base-Base interactions energy: -1179.066 where: short stacking energy: -482.782 Base-Backbone interact. energy: -0.766 local terms energy: -504.125816 where: bonds (distance) C4'-P energy: -93.412 bonds (distance) P-C4' energy: -88.562 flat angles C4'-P-C4' energy: -107.329 flat angles P-C4'-P energy: -62.097 tors. eta vs tors. theta energy: -152.725 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 541 Temperature: 1.100000 Total energy: -1598.562005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.562005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.066558 (E_RNA) where: Base-Base interactions energy: -1116.375 where: short stacking energy: -457.860 Base-Backbone interact. energy: 3.040 local terms energy: -491.731230 where: bonds (distance) C4'-P energy: -91.051 bonds (distance) P-C4' energy: -94.545 flat angles C4'-P-C4' energy: -102.773 flat angles P-C4'-P energy: -70.708 tors. eta vs tors. theta energy: -132.655 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 541 Temperature: 1.150000 Total energy: -1490.544901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.544901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.470758 (E_RNA) where: Base-Base interactions energy: -1036.244 where: short stacking energy: -419.697 Base-Backbone interact. energy: -3.762 local terms energy: -459.464448 where: bonds (distance) C4'-P energy: -75.254 bonds (distance) P-C4' energy: -96.725 flat angles C4'-P-C4' energy: -100.371 flat angles P-C4'-P energy: -64.247 tors. eta vs tors. theta energy: -122.868 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 541 Temperature: 1.200000 Total energy: -1427.884962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.884962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.877137 (E_RNA) where: Base-Base interactions energy: -978.154 where: short stacking energy: -401.940 Base-Backbone interact. energy: 0.461 local terms energy: -452.183756 where: bonds (distance) C4'-P energy: -90.043 bonds (distance) P-C4' energy: -89.312 flat angles C4'-P-C4' energy: -104.080 flat angles P-C4'-P energy: -62.244 tors. eta vs tors. theta energy: -106.505 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 541 Temperature: 1.250000 Total energy: -1305.031940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.031940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.526643 (E_RNA) where: Base-Base interactions energy: -930.483 where: short stacking energy: -358.416 Base-Backbone interact. energy: -3.908 local terms energy: -378.135801 where: bonds (distance) C4'-P energy: -79.734 bonds (distance) P-C4' energy: -84.071 flat angles C4'-P-C4' energy: -91.409 flat angles P-C4'-P energy: -50.081 tors. eta vs tors. theta energy: -72.840 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 541 Temperature: 1.300000 Total energy: -1320.891449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.891449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.699626 (E_RNA) where: Base-Base interactions energy: -917.028 where: short stacking energy: -366.778 Base-Backbone interact. energy: -0.009 local terms energy: -407.662171 where: bonds (distance) C4'-P energy: -71.055 bonds (distance) P-C4' energy: -81.664 flat angles C4'-P-C4' energy: -90.357 flat angles P-C4'-P energy: -60.720 tors. eta vs tors. theta energy: -103.865 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 541 Temperature: 1.350000 Total energy: -1189.289034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.289034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.945403 (E_RNA) where: Base-Base interactions energy: -813.567 where: short stacking energy: -344.270 Base-Backbone interact. energy: -1.904 local terms energy: -383.474473 where: bonds (distance) C4'-P energy: -64.259 bonds (distance) P-C4' energy: -94.429 flat angles C4'-P-C4' energy: -84.625 flat angles P-C4'-P energy: -49.993 tors. eta vs tors. theta energy: -90.168 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 542 Temperature: 0.900000 Total energy: -1854.274826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.274826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.768535 (E_RNA) where: Base-Base interactions energy: -1303.310 where: short stacking energy: -560.043 Base-Backbone interact. energy: -2.461 local terms energy: -555.998176 where: bonds (distance) C4'-P energy: -98.689 bonds (distance) P-C4' energy: -100.341 flat angles C4'-P-C4' energy: -123.017 flat angles P-C4'-P energy: -75.563 tors. eta vs tors. theta energy: -158.390 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 542 Temperature: 0.950000 Total energy: -1782.058779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.058779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.250226 (E_RNA) where: Base-Base interactions energy: -1238.245 where: short stacking energy: -537.071 Base-Backbone interact. energy: -3.141 local terms energy: -541.863742 where: bonds (distance) C4'-P energy: -99.261 bonds (distance) P-C4' energy: -92.229 flat angles C4'-P-C4' energy: -121.392 flat angles P-C4'-P energy: -79.469 tors. eta vs tors. theta energy: -149.513 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 542 Temperature: 1.000000 Total energy: -1721.739897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.739897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.787996 (E_RNA) where: Base-Base interactions energy: -1190.315 where: short stacking energy: -502.741 Base-Backbone interact. energy: -1.709 local terms energy: -530.763844 where: bonds (distance) C4'-P energy: -101.299 bonds (distance) P-C4' energy: -108.504 flat angles C4'-P-C4' energy: -117.311 flat angles P-C4'-P energy: -64.774 tors. eta vs tors. theta energy: -138.876 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 542 Temperature: 1.050000 Total energy: -1705.995902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.995902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.775137 (E_RNA) where: Base-Base interactions energy: -1194.303 where: short stacking energy: -489.589 Base-Backbone interact. energy: -2.896 local terms energy: -512.576832 where: bonds (distance) C4'-P energy: -95.018 bonds (distance) P-C4' energy: -98.379 flat angles C4'-P-C4' energy: -102.445 flat angles P-C4'-P energy: -69.432 tors. eta vs tors. theta energy: -147.303 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 542 Temperature: 1.100000 Total energy: -1613.628228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.628228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.834900 (E_RNA) where: Base-Base interactions energy: -1139.398 where: short stacking energy: -457.819 Base-Backbone interact. energy: -1.646 local terms energy: -474.790595 where: bonds (distance) C4'-P energy: -95.294 bonds (distance) P-C4' energy: -85.751 flat angles C4'-P-C4' energy: -104.545 flat angles P-C4'-P energy: -54.913 tors. eta vs tors. theta energy: -134.289 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 542 Temperature: 1.150000 Total energy: -1508.945801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.945801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.809164 (E_RNA) where: Base-Base interactions energy: -1065.167 where: short stacking energy: -430.054 Base-Backbone interact. energy: 1.183 local terms energy: -455.825124 where: bonds (distance) C4'-P energy: -90.391 bonds (distance) P-C4' energy: -70.191 flat angles C4'-P-C4' energy: -98.173 flat angles P-C4'-P energy: -71.579 tors. eta vs tors. theta energy: -125.491 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 542 Temperature: 1.200000 Total energy: -1408.188643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.188643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.765431 (E_RNA) where: Base-Base interactions energy: -973.415 where: short stacking energy: -388.399 Base-Backbone interact. energy: -1.841 local terms energy: -435.508818 where: bonds (distance) C4'-P energy: -91.053 bonds (distance) P-C4' energy: -79.292 flat angles C4'-P-C4' energy: -96.543 flat angles P-C4'-P energy: -63.321 tors. eta vs tors. theta energy: -105.300 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 542 Temperature: 1.250000 Total energy: -1389.094285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.094285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.451125 (E_RNA) where: Base-Base interactions energy: -970.823 where: short stacking energy: -386.120 Base-Backbone interact. energy: -1.108 local terms energy: -425.520450 where: bonds (distance) C4'-P energy: -82.105 bonds (distance) P-C4' energy: -86.171 flat angles C4'-P-C4' energy: -86.768 flat angles P-C4'-P energy: -62.300 tors. eta vs tors. theta energy: -108.176 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 542 Temperature: 1.300000 Total energy: -1272.863533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.863533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.943340 (E_RNA) where: Base-Base interactions energy: -877.546 where: short stacking energy: -363.939 Base-Backbone interact. energy: -4.143 local terms energy: -406.254783 where: bonds (distance) C4'-P energy: -78.021 bonds (distance) P-C4' energy: -95.351 flat angles C4'-P-C4' energy: -85.651 flat angles P-C4'-P energy: -55.028 tors. eta vs tors. theta energy: -92.204 Dist. restrs. and SS energy: 15.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 542 Temperature: 1.350000 Total energy: -1255.783517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.783517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.342770 (E_RNA) where: Base-Base interactions energy: -871.008 where: short stacking energy: -336.874 Base-Backbone interact. energy: 5.419 local terms energy: -394.753898 where: bonds (distance) C4'-P energy: -75.293 bonds (distance) P-C4' energy: -86.751 flat angles C4'-P-C4' energy: -95.039 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -97.975 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 543 Temperature: 0.900000 Total energy: -1854.749338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.749338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.099416 (E_RNA) where: Base-Base interactions energy: -1302.779 where: short stacking energy: -542.496 Base-Backbone interact. energy: -0.946 local terms energy: -558.374938 where: bonds (distance) C4'-P energy: -98.338 bonds (distance) P-C4' energy: -99.545 flat angles C4'-P-C4' energy: -121.351 flat angles P-C4'-P energy: -77.725 tors. eta vs tors. theta energy: -161.415 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 543 Temperature: 0.950000 Total energy: -1780.797998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.797998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.711422 (E_RNA) where: Base-Base interactions energy: -1247.718 where: short stacking energy: -513.687 Base-Backbone interact. energy: -1.385 local terms energy: -532.608751 where: bonds (distance) C4'-P energy: -82.004 bonds (distance) P-C4' energy: -113.086 flat angles C4'-P-C4' energy: -110.902 flat angles P-C4'-P energy: -83.365 tors. eta vs tors. theta energy: -143.252 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 543 Temperature: 1.000000 Total energy: -1706.507280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.507280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.135692 (E_RNA) where: Base-Base interactions energy: -1182.464 where: short stacking energy: -504.864 Base-Backbone interact. energy: -0.694 local terms energy: -524.977542 where: bonds (distance) C4'-P energy: -88.507 bonds (distance) P-C4' energy: -109.257 flat angles C4'-P-C4' energy: -114.240 flat angles P-C4'-P energy: -67.945 tors. eta vs tors. theta energy: -145.029 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 543 Temperature: 1.050000 Total energy: -1710.142283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.142283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.647870 (E_RNA) where: Base-Base interactions energy: -1206.853 where: short stacking energy: -471.966 Base-Backbone interact. energy: -2.724 local terms energy: -505.070800 where: bonds (distance) C4'-P energy: -97.788 bonds (distance) P-C4' energy: -89.333 flat angles C4'-P-C4' energy: -98.539 flat angles P-C4'-P energy: -72.951 tors. eta vs tors. theta energy: -146.461 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 543 Temperature: 1.100000 Total energy: -1609.219250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.219250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.257773 (E_RNA) where: Base-Base interactions energy: -1127.673 where: short stacking energy: -470.471 Base-Backbone interact. energy: -0.304 local terms energy: -485.280312 where: bonds (distance) C4'-P energy: -105.380 bonds (distance) P-C4' energy: -76.266 flat angles C4'-P-C4' energy: -100.207 flat angles P-C4'-P energy: -64.920 tors. eta vs tors. theta energy: -138.507 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 543 Temperature: 1.150000 Total energy: -1561.719614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.719614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.154665 (E_RNA) where: Base-Base interactions energy: -1091.450 where: short stacking energy: -448.753 Base-Backbone interact. energy: -0.184 local terms energy: -479.520648 where: bonds (distance) C4'-P energy: -93.526 bonds (distance) P-C4' energy: -89.839 flat angles C4'-P-C4' energy: -102.937 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -137.596 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 543 Temperature: 1.200000 Total energy: -1418.078620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.078620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.671632 (E_RNA) where: Base-Base interactions energy: -998.945 where: short stacking energy: -375.389 Base-Backbone interact. energy: 1.150 local terms energy: -422.876103 where: bonds (distance) C4'-P energy: -100.672 bonds (distance) P-C4' energy: -80.692 flat angles C4'-P-C4' energy: -79.193 flat angles P-C4'-P energy: -56.316 tors. eta vs tors. theta energy: -106.003 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 543 Temperature: 1.250000 Total energy: -1342.853446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.853446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.581441 (E_RNA) where: Base-Base interactions energy: -946.253 where: short stacking energy: -385.825 Base-Backbone interact. energy: -0.293 local terms energy: -405.036172 where: bonds (distance) C4'-P energy: -93.447 bonds (distance) P-C4' energy: -72.957 flat angles C4'-P-C4' energy: -97.143 flat angles P-C4'-P energy: -52.013 tors. eta vs tors. theta energy: -89.477 Dist. restrs. and SS energy: 8.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 543 Temperature: 1.300000 Total energy: -1236.677483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.677483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.030310 (E_RNA) where: Base-Base interactions energy: -880.919 where: short stacking energy: -365.166 Base-Backbone interact. energy: -0.370 local terms energy: -365.741559 where: bonds (distance) C4'-P energy: -64.328 bonds (distance) P-C4' energy: -64.177 flat angles C4'-P-C4' energy: -91.265 flat angles P-C4'-P energy: -63.848 tors. eta vs tors. theta energy: -82.123 Dist. restrs. and SS energy: 10.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 543 Temperature: 1.350000 Total energy: -1210.282907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.282907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.144599 (E_RNA) where: Base-Base interactions energy: -857.024 where: short stacking energy: -340.074 Base-Backbone interact. energy: 3.529 local terms energy: -361.649351 where: bonds (distance) C4'-P energy: -83.134 bonds (distance) P-C4' energy: -69.751 flat angles C4'-P-C4' energy: -83.521 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -76.085 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 544 Temperature: 0.900000 Total energy: -1882.682875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.682875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.021930 (E_RNA) where: Base-Base interactions energy: -1311.739 where: short stacking energy: -574.218 Base-Backbone interact. energy: 0.336 local terms energy: -578.619245 where: bonds (distance) C4'-P energy: -111.183 bonds (distance) P-C4' energy: -102.552 flat angles C4'-P-C4' energy: -112.774 flat angles P-C4'-P energy: -88.805 tors. eta vs tors. theta energy: -163.306 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 544 Temperature: 0.950000 Total energy: -1810.445254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.445254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.561536 (E_RNA) where: Base-Base interactions energy: -1258.882 where: short stacking energy: -504.859 Base-Backbone interact. energy: -1.695 local terms energy: -550.985297 where: bonds (distance) C4'-P energy: -109.770 bonds (distance) P-C4' energy: -99.291 flat angles C4'-P-C4' energy: -110.677 flat angles P-C4'-P energy: -75.852 tors. eta vs tors. theta energy: -155.395 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 544 Temperature: 1.000000 Total energy: -1721.198500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.198500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.680992 (E_RNA) where: Base-Base interactions energy: -1191.649 where: short stacking energy: -500.142 Base-Backbone interact. energy: -1.911 local terms energy: -529.121212 where: bonds (distance) C4'-P energy: -95.854 bonds (distance) P-C4' energy: -100.628 flat angles C4'-P-C4' energy: -111.961 flat angles P-C4'-P energy: -73.651 tors. eta vs tors. theta energy: -147.026 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 544 Temperature: 1.050000 Total energy: -1680.316955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.316955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.783515 (E_RNA) where: Base-Base interactions energy: -1166.524 where: short stacking energy: -469.443 Base-Backbone interact. energy: -2.022 local terms energy: -516.238130 where: bonds (distance) C4'-P energy: -80.748 bonds (distance) P-C4' energy: -97.292 flat angles C4'-P-C4' energy: -114.761 flat angles P-C4'-P energy: -77.763 tors. eta vs tors. theta energy: -145.674 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 544 Temperature: 1.100000 Total energy: -1619.572550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.572550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.886087 (E_RNA) where: Base-Base interactions energy: -1109.671 where: short stacking energy: -487.501 Base-Backbone interact. energy: -4.828 local terms energy: -511.386718 where: bonds (distance) C4'-P energy: -100.065 bonds (distance) P-C4' energy: -81.973 flat angles C4'-P-C4' energy: -105.751 flat angles P-C4'-P energy: -77.492 tors. eta vs tors. theta energy: -146.107 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 544 Temperature: 1.150000 Total energy: -1563.814776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.814776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.778706 (E_RNA) where: Base-Base interactions energy: -1097.292 where: short stacking energy: -441.700 Base-Backbone interact. energy: -4.271 local terms energy: -464.216277 where: bonds (distance) C4'-P energy: -77.679 bonds (distance) P-C4' energy: -92.537 flat angles C4'-P-C4' energy: -103.938 flat angles P-C4'-P energy: -74.523 tors. eta vs tors. theta energy: -115.539 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 544 Temperature: 1.200000 Total energy: -1447.908072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.908072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.589893 (E_RNA) where: Base-Base interactions energy: -987.917 where: short stacking energy: -393.458 Base-Backbone interact. energy: 2.430 local terms energy: -464.102711 where: bonds (distance) C4'-P energy: -100.474 bonds (distance) P-C4' energy: -93.443 flat angles C4'-P-C4' energy: -102.546 flat angles P-C4'-P energy: -63.867 tors. eta vs tors. theta energy: -103.774 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 544 Temperature: 1.250000 Total energy: -1335.798200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.798200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.827309 (E_RNA) where: Base-Base interactions energy: -939.777 where: short stacking energy: -373.331 Base-Backbone interact. energy: -2.902 local terms energy: -400.148058 where: bonds (distance) C4'-P energy: -78.581 bonds (distance) P-C4' energy: -83.915 flat angles C4'-P-C4' energy: -86.612 flat angles P-C4'-P energy: -55.849 tors. eta vs tors. theta energy: -95.191 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 544 Temperature: 1.300000 Total energy: -1289.397368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.397368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.543576 (E_RNA) where: Base-Base interactions energy: -894.803 where: short stacking energy: -367.532 Base-Backbone interact. energy: -1.250 local terms energy: -402.489622 where: bonds (distance) C4'-P energy: -89.207 bonds (distance) P-C4' energy: -98.979 flat angles C4'-P-C4' energy: -90.256 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -89.313 Dist. restrs. and SS energy: 9.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 544 Temperature: 1.350000 Total energy: -1233.224059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.224059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.692370 (E_RNA) where: Base-Base interactions energy: -865.803 where: short stacking energy: -359.607 Base-Backbone interact. energy: -1.282 local terms energy: -373.607484 where: bonds (distance) C4'-P energy: -73.554 bonds (distance) P-C4' energy: -84.279 flat angles C4'-P-C4' energy: -81.297 flat angles P-C4'-P energy: -52.522 tors. eta vs tors. theta energy: -81.955 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 545 Temperature: 0.900000 Total energy: -1891.242044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.242044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.052747 (E_RNA) where: Base-Base interactions energy: -1319.761 where: short stacking energy: -565.977 Base-Backbone interact. energy: -2.849 local terms energy: -575.443479 where: bonds (distance) C4'-P energy: -96.386 bonds (distance) P-C4' energy: -104.722 flat angles C4'-P-C4' energy: -111.139 flat angles P-C4'-P energy: -93.127 tors. eta vs tors. theta energy: -170.069 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 545 Temperature: 0.950000 Total energy: -1800.264151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.264151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.133855 (E_RNA) where: Base-Base interactions energy: -1270.056 where: short stacking energy: -525.563 Base-Backbone interact. energy: -2.453 local terms energy: -529.624856 where: bonds (distance) C4'-P energy: -104.504 bonds (distance) P-C4' energy: -85.253 flat angles C4'-P-C4' energy: -106.087 flat angles P-C4'-P energy: -73.706 tors. eta vs tors. theta energy: -160.074 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 545 Temperature: 1.000000 Total energy: -1721.150035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.150035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.831983 (E_RNA) where: Base-Base interactions energy: -1194.287 where: short stacking energy: -484.779 Base-Backbone interact. energy: -1.364 local terms energy: -527.180471 where: bonds (distance) C4'-P energy: -109.167 bonds (distance) P-C4' energy: -93.499 flat angles C4'-P-C4' energy: -112.550 flat angles P-C4'-P energy: -75.366 tors. eta vs tors. theta energy: -136.599 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 545 Temperature: 1.050000 Total energy: -1690.905477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.905477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.471927 (E_RNA) where: Base-Base interactions energy: -1162.930 where: short stacking energy: -497.646 Base-Backbone interact. energy: -1.677 local terms energy: -529.864240 where: bonds (distance) C4'-P energy: -99.618 bonds (distance) P-C4' energy: -100.966 flat angles C4'-P-C4' energy: -109.325 flat angles P-C4'-P energy: -68.263 tors. eta vs tors. theta energy: -151.693 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 545 Temperature: 1.100000 Total energy: -1596.151441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.151441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.537490 (E_RNA) where: Base-Base interactions energy: -1094.877 where: short stacking energy: -480.300 Base-Backbone interact. energy: -1.307 local terms energy: -508.353204 where: bonds (distance) C4'-P energy: -86.055 bonds (distance) P-C4' energy: -102.195 flat angles C4'-P-C4' energy: -110.638 flat angles P-C4'-P energy: -69.485 tors. eta vs tors. theta energy: -139.980 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 545 Temperature: 1.150000 Total energy: -1532.628262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.628262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.267741 (E_RNA) where: Base-Base interactions energy: -1037.949 where: short stacking energy: -439.207 Base-Backbone interact. energy: -3.264 local terms energy: -494.054868 where: bonds (distance) C4'-P energy: -91.021 bonds (distance) P-C4' energy: -105.488 flat angles C4'-P-C4' energy: -96.753 flat angles P-C4'-P energy: -67.459 tors. eta vs tors. theta energy: -133.334 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 545 Temperature: 1.200000 Total energy: -1403.473359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.473359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.562097 (E_RNA) where: Base-Base interactions energy: -973.443 where: short stacking energy: -398.169 Base-Backbone interact. energy: 2.532 local terms energy: -437.651283 where: bonds (distance) C4'-P energy: -85.865 bonds (distance) P-C4' energy: -91.336 flat angles C4'-P-C4' energy: -93.032 flat angles P-C4'-P energy: -61.410 tors. eta vs tors. theta energy: -106.008 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 545 Temperature: 1.250000 Total energy: -1312.057618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.057618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.498403 (E_RNA) where: Base-Base interactions energy: -891.643 where: short stacking energy: -358.268 Base-Backbone interact. energy: -3.717 local terms energy: -422.139145 where: bonds (distance) C4'-P energy: -86.627 bonds (distance) P-C4' energy: -97.493 flat angles C4'-P-C4' energy: -78.974 flat angles P-C4'-P energy: -67.264 tors. eta vs tors. theta energy: -91.781 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 545 Temperature: 1.300000 Total energy: -1320.718893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.718893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.811676 (E_RNA) where: Base-Base interactions energy: -917.432 where: short stacking energy: -363.807 Base-Backbone interact. energy: -3.625 local terms energy: -404.755064 where: bonds (distance) C4'-P energy: -85.810 bonds (distance) P-C4' energy: -89.053 flat angles C4'-P-C4' energy: -90.693 flat angles P-C4'-P energy: -57.302 tors. eta vs tors. theta energy: -81.897 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 545 Temperature: 1.350000 Total energy: -1242.636527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.636527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.186754 (E_RNA) where: Base-Base interactions energy: -861.623 where: short stacking energy: -344.815 Base-Backbone interact. energy: -1.296 local terms energy: -396.267518 where: bonds (distance) C4'-P energy: -82.938 bonds (distance) P-C4' energy: -86.450 flat angles C4'-P-C4' energy: -97.148 flat angles P-C4'-P energy: -51.754 tors. eta vs tors. theta energy: -77.977 Dist. restrs. and SS energy: 16.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 546 Temperature: 0.900000 Total energy: -1873.846097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.846097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.868113 (E_RNA) where: Base-Base interactions energy: -1312.481 where: short stacking energy: -568.404 Base-Backbone interact. energy: -0.974 local terms energy: -567.413216 where: bonds (distance) C4'-P energy: -101.285 bonds (distance) P-C4' energy: -103.222 flat angles C4'-P-C4' energy: -116.757 flat angles P-C4'-P energy: -83.134 tors. eta vs tors. theta energy: -163.015 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 546 Temperature: 0.950000 Total energy: -1809.514058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.514058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.660090 (E_RNA) where: Base-Base interactions energy: -1285.372 where: short stacking energy: -518.033 Base-Backbone interact. energy: -0.875 local terms energy: -524.413644 where: bonds (distance) C4'-P energy: -85.245 bonds (distance) P-C4' energy: -102.622 flat angles C4'-P-C4' energy: -118.549 flat angles P-C4'-P energy: -73.066 tors. eta vs tors. theta energy: -144.931 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 546 Temperature: 1.000000 Total energy: -1753.696237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.696237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.999316 (E_RNA) where: Base-Base interactions energy: -1233.445 where: short stacking energy: -494.771 Base-Backbone interact. energy: -1.278 local terms energy: -520.276311 where: bonds (distance) C4'-P energy: -98.896 bonds (distance) P-C4' energy: -91.838 flat angles C4'-P-C4' energy: -118.426 flat angles P-C4'-P energy: -74.278 tors. eta vs tors. theta energy: -136.838 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 546 Temperature: 1.050000 Total energy: -1674.429644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.429644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.189894 (E_RNA) where: Base-Base interactions energy: -1152.539 where: short stacking energy: -469.906 Base-Backbone interact. energy: 0.641 local terms energy: -525.292324 where: bonds (distance) C4'-P energy: -107.509 bonds (distance) P-C4' energy: -89.762 flat angles C4'-P-C4' energy: -109.297 flat angles P-C4'-P energy: -70.829 tors. eta vs tors. theta energy: -147.896 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 546 Temperature: 1.100000 Total energy: -1594.777203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.777203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.149441 (E_RNA) where: Base-Base interactions energy: -1099.242 where: short stacking energy: -455.044 Base-Backbone interact. energy: -2.816 local terms energy: -501.091704 where: bonds (distance) C4'-P energy: -100.952 bonds (distance) P-C4' energy: -98.484 flat angles C4'-P-C4' energy: -107.674 flat angles P-C4'-P energy: -57.786 tors. eta vs tors. theta energy: -136.197 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 546 Temperature: 1.150000 Total energy: -1573.885138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.885138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.401876 (E_RNA) where: Base-Base interactions energy: -1092.282 where: short stacking energy: -461.782 Base-Backbone interact. energy: -1.921 local terms energy: -484.199338 where: bonds (distance) C4'-P energy: -86.392 bonds (distance) P-C4' energy: -97.491 flat angles C4'-P-C4' energy: -107.220 flat angles P-C4'-P energy: -59.673 tors. eta vs tors. theta energy: -133.423 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 546 Temperature: 1.200000 Total energy: -1385.910315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.910315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.765186 (E_RNA) where: Base-Base interactions energy: -950.042 where: short stacking energy: -381.660 Base-Backbone interact. energy: 0.749 local terms energy: -439.472051 where: bonds (distance) C4'-P energy: -92.463 bonds (distance) P-C4' energy: -93.550 flat angles C4'-P-C4' energy: -97.411 flat angles P-C4'-P energy: -57.721 tors. eta vs tors. theta energy: -98.328 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 546 Temperature: 1.250000 Total energy: -1322.821625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.821625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.104770 (E_RNA) where: Base-Base interactions energy: -925.060 where: short stacking energy: -359.322 Base-Backbone interact. energy: -2.096 local terms energy: -400.948617 where: bonds (distance) C4'-P energy: -82.634 bonds (distance) P-C4' energy: -83.823 flat angles C4'-P-C4' energy: -83.970 flat angles P-C4'-P energy: -65.644 tors. eta vs tors. theta energy: -84.878 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 546 Temperature: 1.300000 Total energy: -1318.627465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.627465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.746780 (E_RNA) where: Base-Base interactions energy: -909.852 where: short stacking energy: -355.011 Base-Backbone interact. energy: 0.762 local terms energy: -416.657052 where: bonds (distance) C4'-P energy: -83.879 bonds (distance) P-C4' energy: -95.046 flat angles C4'-P-C4' energy: -85.268 flat angles P-C4'-P energy: -60.015 tors. eta vs tors. theta energy: -92.449 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 546 Temperature: 1.350000 Total energy: -1118.932295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.932295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.982822 (E_RNA) where: Base-Base interactions energy: -771.888 where: short stacking energy: -309.332 Base-Backbone interact. energy: -1.967 local terms energy: -361.127339 where: bonds (distance) C4'-P energy: -81.361 bonds (distance) P-C4' energy: -85.603 flat angles C4'-P-C4' energy: -73.494 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -73.364 Dist. restrs. and SS energy: 16.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 547 Temperature: 0.900000 Total energy: -1879.687149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.687149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.193261 (E_RNA) where: Base-Base interactions energy: -1309.820 where: short stacking energy: -568.499 Base-Backbone interact. energy: 0.075 local terms energy: -576.448571 where: bonds (distance) C4'-P energy: -117.520 bonds (distance) P-C4' energy: -97.938 flat angles C4'-P-C4' energy: -115.424 flat angles P-C4'-P energy: -79.481 tors. eta vs tors. theta energy: -166.085 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 547 Temperature: 0.950000 Total energy: -1812.661977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.661977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.667095 (E_RNA) where: Base-Base interactions energy: -1265.397 where: short stacking energy: -529.631 Base-Backbone interact. energy: 1.536 local terms energy: -550.806234 where: bonds (distance) C4'-P energy: -103.512 bonds (distance) P-C4' energy: -98.307 flat angles C4'-P-C4' energy: -112.174 flat angles P-C4'-P energy: -84.470 tors. eta vs tors. theta energy: -152.344 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 547 Temperature: 1.000000 Total energy: -1755.582356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.582356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.099216 (E_RNA) where: Base-Base interactions energy: -1221.399 where: short stacking energy: -499.119 Base-Backbone interact. energy: -1.577 local terms energy: -534.122959 where: bonds (distance) C4'-P energy: -91.385 bonds (distance) P-C4' energy: -100.513 flat angles C4'-P-C4' energy: -119.304 flat angles P-C4'-P energy: -71.274 tors. eta vs tors. theta energy: -151.647 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 547 Temperature: 1.050000 Total energy: -1656.691462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.691462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.629931 (E_RNA) where: Base-Base interactions energy: -1140.105 where: short stacking energy: -481.119 Base-Backbone interact. energy: -1.549 local terms energy: -516.976259 where: bonds (distance) C4'-P energy: -109.156 bonds (distance) P-C4' energy: -96.304 flat angles C4'-P-C4' energy: -114.870 flat angles P-C4'-P energy: -63.840 tors. eta vs tors. theta energy: -132.806 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 547 Temperature: 1.100000 Total energy: -1604.823844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.823844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.962915 (E_RNA) where: Base-Base interactions energy: -1120.726 where: short stacking energy: -466.370 Base-Backbone interact. energy: -1.144 local terms energy: -490.092146 where: bonds (distance) C4'-P energy: -75.031 bonds (distance) P-C4' energy: -98.551 flat angles C4'-P-C4' energy: -103.993 flat angles P-C4'-P energy: -74.282 tors. eta vs tors. theta energy: -138.236 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 547 Temperature: 1.150000 Total energy: -1581.989752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.989752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.270336 (E_RNA) where: Base-Base interactions energy: -1113.446 where: short stacking energy: -480.638 Base-Backbone interact. energy: -0.258 local terms energy: -470.566078 where: bonds (distance) C4'-P energy: -91.443 bonds (distance) P-C4' energy: -95.149 flat angles C4'-P-C4' energy: -98.643 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -129.636 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 547 Temperature: 1.200000 Total energy: -1404.899700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.899700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.229502 (E_RNA) where: Base-Base interactions energy: -973.175 where: short stacking energy: -387.477 Base-Backbone interact. energy: 2.693 local terms energy: -439.747386 where: bonds (distance) C4'-P energy: -69.154 bonds (distance) P-C4' energy: -104.995 flat angles C4'-P-C4' energy: -113.491 flat angles P-C4'-P energy: -49.871 tors. eta vs tors. theta energy: -102.237 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 547 Temperature: 1.250000 Total energy: -1363.972885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.972885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.504010 (E_RNA) where: Base-Base interactions energy: -958.887 where: short stacking energy: -375.601 Base-Backbone interact. energy: -1.778 local terms energy: -406.838710 where: bonds (distance) C4'-P energy: -81.250 bonds (distance) P-C4' energy: -89.330 flat angles C4'-P-C4' energy: -87.352 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -98.133 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 547 Temperature: 1.300000 Total energy: -1317.352266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.352266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.244470 (E_RNA) where: Base-Base interactions energy: -907.330 where: short stacking energy: -357.858 Base-Backbone interact. energy: 4.305 local terms energy: -419.219674 where: bonds (distance) C4'-P energy: -89.349 bonds (distance) P-C4' energy: -93.979 flat angles C4'-P-C4' energy: -89.784 flat angles P-C4'-P energy: -65.536 tors. eta vs tors. theta energy: -80.572 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 547 Temperature: 1.350000 Total energy: -1152.061753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.061753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.713968 (E_RNA) where: Base-Base interactions energy: -793.532 where: short stacking energy: -316.098 Base-Backbone interact. energy: -0.401 local terms energy: -366.781417 where: bonds (distance) C4'-P energy: -81.750 bonds (distance) P-C4' energy: -85.780 flat angles C4'-P-C4' energy: -84.320 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -66.372 Dist. restrs. and SS energy: 8.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 548 Temperature: 0.900000 Total energy: -1839.789936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.789936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.291476 (E_RNA) where: Base-Base interactions energy: -1277.650 where: short stacking energy: -528.447 Base-Backbone interact. energy: -1.056 local terms energy: -562.585806 where: bonds (distance) C4'-P energy: -95.259 bonds (distance) P-C4' energy: -107.832 flat angles C4'-P-C4' energy: -117.664 flat angles P-C4'-P energy: -86.457 tors. eta vs tors. theta energy: -155.374 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 548 Temperature: 0.950000 Total energy: -1830.969438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.969438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.598201 (E_RNA) where: Base-Base interactions energy: -1277.514 where: short stacking energy: -546.099 Base-Backbone interact. energy: -0.764 local terms energy: -559.319698 where: bonds (distance) C4'-P energy: -103.419 bonds (distance) P-C4' energy: -92.133 flat angles C4'-P-C4' energy: -116.895 flat angles P-C4'-P energy: -80.356 tors. eta vs tors. theta energy: -166.517 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 548 Temperature: 1.000000 Total energy: -1774.494531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.494531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.739530 (E_RNA) where: Base-Base interactions energy: -1238.020 where: short stacking energy: -510.822 Base-Backbone interact. energy: 0.958 local terms energy: -538.677072 where: bonds (distance) C4'-P energy: -90.937 bonds (distance) P-C4' energy: -101.556 flat angles C4'-P-C4' energy: -123.089 flat angles P-C4'-P energy: -77.058 tors. eta vs tors. theta energy: -146.038 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 548 Temperature: 1.050000 Total energy: -1663.617484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.617484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.725134 (E_RNA) where: Base-Base interactions energy: -1166.812 where: short stacking energy: -504.919 Base-Backbone interact. energy: -2.018 local terms energy: -496.894928 where: bonds (distance) C4'-P energy: -74.347 bonds (distance) P-C4' energy: -86.878 flat angles C4'-P-C4' energy: -118.274 flat angles P-C4'-P energy: -73.178 tors. eta vs tors. theta energy: -144.219 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 548 Temperature: 1.100000 Total energy: -1625.295797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.295797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.972300 (E_RNA) where: Base-Base interactions energy: -1127.559 where: short stacking energy: -477.270 Base-Backbone interact. energy: -1.415 local terms energy: -504.998188 where: bonds (distance) C4'-P energy: -86.796 bonds (distance) P-C4' energy: -100.379 flat angles C4'-P-C4' energy: -101.785 flat angles P-C4'-P energy: -77.955 tors. eta vs tors. theta energy: -138.083 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 548 Temperature: 1.150000 Total energy: -1559.652155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.652155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.133687 (E_RNA) where: Base-Base interactions energy: -1103.941 where: short stacking energy: -443.817 Base-Backbone interact. energy: -0.147 local terms energy: -458.045483 where: bonds (distance) C4'-P energy: -92.140 bonds (distance) P-C4' energy: -69.236 flat angles C4'-P-C4' energy: -104.162 flat angles P-C4'-P energy: -58.518 tors. eta vs tors. theta energy: -133.990 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 548 Temperature: 1.200000 Total energy: -1423.225671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.225671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.727930 (E_RNA) where: Base-Base interactions energy: -992.974 where: short stacking energy: -382.300 Base-Backbone interact. energy: 0.389 local terms energy: -432.142097 where: bonds (distance) C4'-P energy: -86.121 bonds (distance) P-C4' energy: -73.379 flat angles C4'-P-C4' energy: -112.269 flat angles P-C4'-P energy: -69.097 tors. eta vs tors. theta energy: -91.276 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 548 Temperature: 1.250000 Total energy: -1321.548249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.548249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.137448 (E_RNA) where: Base-Base interactions energy: -913.689 where: short stacking energy: -360.324 Base-Backbone interact. energy: -5.397 local terms energy: -408.050900 where: bonds (distance) C4'-P energy: -77.676 bonds (distance) P-C4' energy: -86.834 flat angles C4'-P-C4' energy: -89.383 flat angles P-C4'-P energy: -63.891 tors. eta vs tors. theta energy: -90.266 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 548 Temperature: 1.300000 Total energy: -1295.081453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.081453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.239935 (E_RNA) where: Base-Base interactions energy: -886.254 where: short stacking energy: -344.082 Base-Backbone interact. energy: 2.108 local terms energy: -415.094362 where: bonds (distance) C4'-P energy: -82.390 bonds (distance) P-C4' energy: -81.122 flat angles C4'-P-C4' energy: -92.135 flat angles P-C4'-P energy: -70.003 tors. eta vs tors. theta energy: -89.444 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 548 Temperature: 1.350000 Total energy: -1122.212670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.212670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.813511 (E_RNA) where: Base-Base interactions energy: -786.221 where: short stacking energy: -298.003 Base-Backbone interact. energy: 2.459 local terms energy: -345.051417 where: bonds (distance) C4'-P energy: -72.390 bonds (distance) P-C4' energy: -84.406 flat angles C4'-P-C4' energy: -83.612 flat angles P-C4'-P energy: -50.137 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 549 Temperature: 0.900000 Total energy: -1821.297494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.297494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.585975 (E_RNA) where: Base-Base interactions energy: -1267.056 where: short stacking energy: -529.666 Base-Backbone interact. energy: -3.375 local terms energy: -552.155548 where: bonds (distance) C4'-P energy: -88.839 bonds (distance) P-C4' energy: -113.831 flat angles C4'-P-C4' energy: -105.582 flat angles P-C4'-P energy: -89.444 tors. eta vs tors. theta energy: -154.460 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 549 Temperature: 0.950000 Total energy: -1830.597279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.597279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.596482 (E_RNA) where: Base-Base interactions energy: -1279.282 where: short stacking energy: -539.451 Base-Backbone interact. energy: -1.620 local terms energy: -557.694517 where: bonds (distance) C4'-P energy: -99.764 bonds (distance) P-C4' energy: -94.529 flat angles C4'-P-C4' energy: -123.965 flat angles P-C4'-P energy: -80.189 tors. eta vs tors. theta energy: -159.249 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 549 Temperature: 1.000000 Total energy: -1776.711158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.711158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.718570 (E_RNA) where: Base-Base interactions energy: -1254.581 where: short stacking energy: -538.883 Base-Backbone interact. energy: 1.552 local terms energy: -524.689645 where: bonds (distance) C4'-P energy: -100.389 bonds (distance) P-C4' energy: -89.404 flat angles C4'-P-C4' energy: -112.475 flat angles P-C4'-P energy: -77.593 tors. eta vs tors. theta energy: -144.828 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 549 Temperature: 1.050000 Total energy: -1688.863407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.863407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.900197 (E_RNA) where: Base-Base interactions energy: -1182.226 where: short stacking energy: -492.688 Base-Backbone interact. energy: -4.083 local terms energy: -504.591453 where: bonds (distance) C4'-P energy: -86.670 bonds (distance) P-C4' energy: -92.520 flat angles C4'-P-C4' energy: -108.901 flat angles P-C4'-P energy: -65.979 tors. eta vs tors. theta energy: -150.521 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 549 Temperature: 1.100000 Total energy: -1604.027557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.027557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.643792 (E_RNA) where: Base-Base interactions energy: -1110.945 where: short stacking energy: -469.327 Base-Backbone interact. energy: -2.535 local terms energy: -499.163552 where: bonds (distance) C4'-P energy: -92.406 bonds (distance) P-C4' energy: -90.192 flat angles C4'-P-C4' energy: -111.475 flat angles P-C4'-P energy: -61.607 tors. eta vs tors. theta energy: -143.483 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 549 Temperature: 1.150000 Total energy: -1541.270017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.270017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.769989 (E_RNA) where: Base-Base interactions energy: -1070.877 where: short stacking energy: -433.616 Base-Backbone interact. energy: -0.589 local terms energy: -472.304169 where: bonds (distance) C4'-P energy: -98.171 bonds (distance) P-C4' energy: -98.386 flat angles C4'-P-C4' energy: -90.216 flat angles P-C4'-P energy: -64.312 tors. eta vs tors. theta energy: -121.220 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 549 Temperature: 1.200000 Total energy: -1431.066627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.066627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.796486 (E_RNA) where: Base-Base interactions energy: -1011.400 where: short stacking energy: -405.173 Base-Backbone interact. energy: -0.184 local terms energy: -422.212631 where: bonds (distance) C4'-P energy: -73.177 bonds (distance) P-C4' energy: -99.955 flat angles C4'-P-C4' energy: -89.192 flat angles P-C4'-P energy: -62.688 tors. eta vs tors. theta energy: -97.200 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 549 Temperature: 1.250000 Total energy: -1332.997786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.997786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.226204 (E_RNA) where: Base-Base interactions energy: -927.612 where: short stacking energy: -363.743 Base-Backbone interact. energy: -3.363 local terms energy: -410.251595 where: bonds (distance) C4'-P energy: -78.051 bonds (distance) P-C4' energy: -73.961 flat angles C4'-P-C4' energy: -87.821 flat angles P-C4'-P energy: -78.696 tors. eta vs tors. theta energy: -91.722 Dist. restrs. and SS energy: 8.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 549 Temperature: 1.300000 Total energy: -1322.699619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.699619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.360460 (E_RNA) where: Base-Base interactions energy: -925.016 where: short stacking energy: -364.159 Base-Backbone interact. energy: -0.849 local terms energy: -408.495859 where: bonds (distance) C4'-P energy: -77.201 bonds (distance) P-C4' energy: -92.920 flat angles C4'-P-C4' energy: -96.668 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -89.683 Dist. restrs. and SS energy: 11.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 549 Temperature: 1.350000 Total energy: -1199.473427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.473427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.999960 (E_RNA) where: Base-Base interactions energy: -856.364 where: short stacking energy: -326.440 Base-Backbone interact. energy: 0.693 local terms energy: -353.328876 where: bonds (distance) C4'-P energy: -65.083 bonds (distance) P-C4' energy: -76.589 flat angles C4'-P-C4' energy: -80.347 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -83.142 Dist. restrs. and SS energy: 9.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 550 Temperature: 0.900000 Total energy: -1846.517261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.517261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.047791 (E_RNA) where: Base-Base interactions energy: -1303.153 where: short stacking energy: -551.005 Base-Backbone interact. energy: -2.113 local terms energy: -547.781348 where: bonds (distance) C4'-P energy: -92.342 bonds (distance) P-C4' energy: -93.605 flat angles C4'-P-C4' energy: -123.090 flat angles P-C4'-P energy: -80.635 tors. eta vs tors. theta energy: -158.109 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 550 Temperature: 0.950000 Total energy: -1808.718552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.718552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.774566 (E_RNA) where: Base-Base interactions energy: -1253.609 where: short stacking energy: -531.602 Base-Backbone interact. energy: 3.362 local terms energy: -559.527993 where: bonds (distance) C4'-P energy: -104.800 bonds (distance) P-C4' energy: -108.754 flat angles C4'-P-C4' energy: -118.452 flat angles P-C4'-P energy: -76.609 tors. eta vs tors. theta energy: -150.913 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 550 Temperature: 1.000000 Total energy: -1758.217704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.217704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.011705 (E_RNA) where: Base-Base interactions energy: -1222.256 where: short stacking energy: -517.942 Base-Backbone interact. energy: -0.567 local terms energy: -536.188055 where: bonds (distance) C4'-P energy: -96.822 bonds (distance) P-C4' energy: -99.174 flat angles C4'-P-C4' energy: -104.505 flat angles P-C4'-P energy: -85.164 tors. eta vs tors. theta energy: -150.523 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 550 Temperature: 1.050000 Total energy: -1683.224010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.224010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.815617 (E_RNA) where: Base-Base interactions energy: -1158.275 where: short stacking energy: -475.387 Base-Backbone interact. energy: -2.379 local terms energy: -524.161035 where: bonds (distance) C4'-P energy: -92.868 bonds (distance) P-C4' energy: -101.662 flat angles C4'-P-C4' energy: -104.522 flat angles P-C4'-P energy: -79.622 tors. eta vs tors. theta energy: -145.487 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 550 Temperature: 1.100000 Total energy: -1560.321733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.321733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.771133 (E_RNA) where: Base-Base interactions energy: -1069.579 where: short stacking energy: -447.367 Base-Backbone interact. energy: 1.590 local terms energy: -500.782121 where: bonds (distance) C4'-P energy: -101.484 bonds (distance) P-C4' energy: -99.073 flat angles C4'-P-C4' energy: -104.124 flat angles P-C4'-P energy: -58.044 tors. eta vs tors. theta energy: -138.058 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 550 Temperature: 1.150000 Total energy: -1586.984193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.984193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.526613 (E_RNA) where: Base-Base interactions energy: -1124.891 where: short stacking energy: -454.959 Base-Backbone interact. energy: 3.598 local terms energy: -467.233868 where: bonds (distance) C4'-P energy: -78.979 bonds (distance) P-C4' energy: -90.370 flat angles C4'-P-C4' energy: -109.377 flat angles P-C4'-P energy: -55.911 tors. eta vs tors. theta energy: -132.597 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 550 Temperature: 1.200000 Total energy: -1445.304535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.304535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.364888 (E_RNA) where: Base-Base interactions energy: -1008.955 where: short stacking energy: -386.046 Base-Backbone interact. energy: -1.828 local terms energy: -436.582316 where: bonds (distance) C4'-P energy: -88.350 bonds (distance) P-C4' energy: -91.978 flat angles C4'-P-C4' energy: -94.988 flat angles P-C4'-P energy: -53.636 tors. eta vs tors. theta energy: -107.630 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 550 Temperature: 1.250000 Total energy: -1335.655854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.655854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.746721 (E_RNA) where: Base-Base interactions energy: -938.751 where: short stacking energy: -366.495 Base-Backbone interact. energy: 6.132 local terms energy: -411.127514 where: bonds (distance) C4'-P energy: -76.614 bonds (distance) P-C4' energy: -86.972 flat angles C4'-P-C4' energy: -92.333 flat angles P-C4'-P energy: -66.394 tors. eta vs tors. theta energy: -88.813 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 550 Temperature: 1.300000 Total energy: -1309.398373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.398373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.772347 (E_RNA) where: Base-Base interactions energy: -912.604 where: short stacking energy: -366.582 Base-Backbone interact. energy: -1.303 local terms energy: -399.865037 where: bonds (distance) C4'-P energy: -75.889 bonds (distance) P-C4' energy: -70.884 flat angles C4'-P-C4' energy: -92.072 flat angles P-C4'-P energy: -64.687 tors. eta vs tors. theta energy: -96.334 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 550 Temperature: 1.350000 Total energy: -1195.649296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.649296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.363275 (E_RNA) where: Base-Base interactions energy: -838.650 where: short stacking energy: -334.742 Base-Backbone interact. energy: -0.031 local terms energy: -361.681730 where: bonds (distance) C4'-P energy: -78.717 bonds (distance) P-C4' energy: -72.004 flat angles C4'-P-C4' energy: -88.126 flat angles P-C4'-P energy: -44.466 tors. eta vs tors. theta energy: -78.368 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 551 Temperature: 0.900000 Total energy: -1850.957591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.957591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.698389 (E_RNA) where: Base-Base interactions energy: -1274.855 where: short stacking energy: -562.224 Base-Backbone interact. energy: -0.465 local terms energy: -583.377622 where: bonds (distance) C4'-P energy: -101.876 bonds (distance) P-C4' energy: -113.137 flat angles C4'-P-C4' energy: -117.449 flat angles P-C4'-P energy: -86.976 tors. eta vs tors. theta energy: -163.939 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 551 Temperature: 0.950000 Total energy: -1803.514155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.514155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.470659 (E_RNA) where: Base-Base interactions energy: -1264.423 where: short stacking energy: -514.771 Base-Backbone interact. energy: -2.571 local terms energy: -537.477247 where: bonds (distance) C4'-P energy: -91.240 bonds (distance) P-C4' energy: -109.406 flat angles C4'-P-C4' energy: -112.147 flat angles P-C4'-P energy: -77.919 tors. eta vs tors. theta energy: -146.767 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 551 Temperature: 1.000000 Total energy: -1772.519341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.519341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.384098 (E_RNA) where: Base-Base interactions energy: -1231.377 where: short stacking energy: -528.770 Base-Backbone interact. energy: -1.014 local terms energy: -540.993297 where: bonds (distance) C4'-P energy: -88.546 bonds (distance) P-C4' energy: -106.417 flat angles C4'-P-C4' energy: -116.216 flat angles P-C4'-P energy: -74.693 tors. eta vs tors. theta energy: -155.122 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 551 Temperature: 1.050000 Total energy: -1656.566986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.566986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.137846 (E_RNA) where: Base-Base interactions energy: -1139.538 where: short stacking energy: -472.143 Base-Backbone interact. energy: -3.823 local terms energy: -514.776935 where: bonds (distance) C4'-P energy: -108.398 bonds (distance) P-C4' energy: -78.111 flat angles C4'-P-C4' energy: -105.767 flat angles P-C4'-P energy: -82.264 tors. eta vs tors. theta energy: -140.237 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 551 Temperature: 1.100000 Total energy: -1590.672271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.672271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.226260 (E_RNA) where: Base-Base interactions energy: -1124.160 where: short stacking energy: -465.157 Base-Backbone interact. energy: -1.686 local terms energy: -472.380490 where: bonds (distance) C4'-P energy: -82.778 bonds (distance) P-C4' energy: -96.903 flat angles C4'-P-C4' energy: -109.601 flat angles P-C4'-P energy: -56.497 tors. eta vs tors. theta energy: -126.601 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 551 Temperature: 1.150000 Total energy: -1566.982886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.982886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.641467 (E_RNA) where: Base-Base interactions energy: -1102.400 where: short stacking energy: -444.902 Base-Backbone interact. energy: 7.193 local terms energy: -474.434651 where: bonds (distance) C4'-P energy: -94.558 bonds (distance) P-C4' energy: -95.095 flat angles C4'-P-C4' energy: -98.676 flat angles P-C4'-P energy: -67.389 tors. eta vs tors. theta energy: -118.716 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 551 Temperature: 1.200000 Total energy: -1459.971979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.971979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.174903 (E_RNA) where: Base-Base interactions energy: -1042.156 where: short stacking energy: -395.390 Base-Backbone interact. energy: 2.154 local terms energy: -424.172950 where: bonds (distance) C4'-P energy: -82.582 bonds (distance) P-C4' energy: -89.079 flat angles C4'-P-C4' energy: -85.213 flat angles P-C4'-P energy: -67.066 tors. eta vs tors. theta energy: -100.233 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 551 Temperature: 1.250000 Total energy: -1358.607370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.607370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.996553 (E_RNA) where: Base-Base interactions energy: -940.220 where: short stacking energy: -378.822 Base-Backbone interact. energy: -3.777 local terms energy: -421.999444 where: bonds (distance) C4'-P energy: -86.210 bonds (distance) P-C4' energy: -97.833 flat angles C4'-P-C4' energy: -93.122 flat angles P-C4'-P energy: -58.254 tors. eta vs tors. theta energy: -86.581 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 551 Temperature: 1.300000 Total energy: -1265.683085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.683085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.115550 (E_RNA) where: Base-Base interactions energy: -876.038 where: short stacking energy: -350.453 Base-Backbone interact. energy: -0.073 local terms energy: -398.004395 where: bonds (distance) C4'-P energy: -74.861 bonds (distance) P-C4' energy: -94.500 flat angles C4'-P-C4' energy: -87.414 flat angles P-C4'-P energy: -57.150 tors. eta vs tors. theta energy: -84.080 Dist. restrs. and SS energy: 8.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 551 Temperature: 1.350000 Total energy: -1199.063464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.063464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.342698 (E_RNA) where: Base-Base interactions energy: -835.275 where: short stacking energy: -323.937 Base-Backbone interact. energy: 4.316 local terms energy: -381.383660 where: bonds (distance) C4'-P energy: -75.158 bonds (distance) P-C4' energy: -88.071 flat angles C4'-P-C4' energy: -92.112 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: 13.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 552 Temperature: 0.900000 Total energy: -1855.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.395014 (E_RNA) where: Base-Base interactions energy: -1290.577 where: short stacking energy: -546.786 Base-Backbone interact. energy: -2.143 local terms energy: -569.674952 where: bonds (distance) C4'-P energy: -105.983 bonds (distance) P-C4' energy: -97.115 flat angles C4'-P-C4' energy: -119.294 flat angles P-C4'-P energy: -86.554 tors. eta vs tors. theta energy: -160.729 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 552 Temperature: 0.950000 Total energy: -1811.857963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.857963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.462561 (E_RNA) where: Base-Base interactions energy: -1271.504 where: short stacking energy: -509.787 Base-Backbone interact. energy: -3.093 local terms energy: -537.865392 where: bonds (distance) C4'-P energy: -91.056 bonds (distance) P-C4' energy: -94.372 flat angles C4'-P-C4' energy: -121.901 flat angles P-C4'-P energy: -75.187 tors. eta vs tors. theta energy: -155.349 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 552 Temperature: 1.000000 Total energy: -1743.033760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.033760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.606112 (E_RNA) where: Base-Base interactions energy: -1209.928 where: short stacking energy: -496.208 Base-Backbone interact. energy: 1.894 local terms energy: -536.571974 where: bonds (distance) C4'-P energy: -88.527 bonds (distance) P-C4' energy: -99.108 flat angles C4'-P-C4' energy: -109.068 flat angles P-C4'-P energy: -86.708 tors. eta vs tors. theta energy: -153.162 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 552 Temperature: 1.050000 Total energy: -1648.451302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.451302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.409190 (E_RNA) where: Base-Base interactions energy: -1131.223 where: short stacking energy: -479.317 Base-Backbone interact. energy: -2.377 local terms energy: -515.809468 where: bonds (distance) C4'-P energy: -87.157 bonds (distance) P-C4' energy: -98.257 flat angles C4'-P-C4' energy: -118.880 flat angles P-C4'-P energy: -83.306 tors. eta vs tors. theta energy: -128.209 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 552 Temperature: 1.100000 Total energy: -1590.110919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.110919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.036544 (E_RNA) where: Base-Base interactions energy: -1098.600 where: short stacking energy: -466.566 Base-Backbone interact. energy: -0.663 local terms energy: -493.773753 where: bonds (distance) C4'-P energy: -84.082 bonds (distance) P-C4' energy: -107.163 flat angles C4'-P-C4' energy: -97.490 flat angles P-C4'-P energy: -69.333 tors. eta vs tors. theta energy: -135.706 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 552 Temperature: 1.150000 Total energy: -1543.154236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.154236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.782971 (E_RNA) where: Base-Base interactions energy: -1062.032 where: short stacking energy: -444.881 Base-Backbone interact. energy: -4.010 local terms energy: -484.740843 where: bonds (distance) C4'-P energy: -105.088 bonds (distance) P-C4' energy: -86.818 flat angles C4'-P-C4' energy: -106.170 flat angles P-C4'-P energy: -59.085 tors. eta vs tors. theta energy: -127.579 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 552 Temperature: 1.200000 Total energy: -1433.102936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.102936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.993050 (E_RNA) where: Base-Base interactions energy: -947.710 where: short stacking energy: -369.421 Base-Backbone interact. energy: -0.549 local terms energy: -491.733799 where: bonds (distance) C4'-P energy: -102.821 bonds (distance) P-C4' energy: -106.036 flat angles C4'-P-C4' energy: -106.100 flat angles P-C4'-P energy: -71.120 tors. eta vs tors. theta energy: -105.657 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 552 Temperature: 1.250000 Total energy: -1333.382018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.382018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.230911 (E_RNA) where: Base-Base interactions energy: -914.227 where: short stacking energy: -361.922 Base-Backbone interact. energy: -0.632 local terms energy: -423.372698 where: bonds (distance) C4'-P energy: -88.584 bonds (distance) P-C4' energy: -86.978 flat angles C4'-P-C4' energy: -96.975 flat angles P-C4'-P energy: -57.599 tors. eta vs tors. theta energy: -93.237 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 552 Temperature: 1.300000 Total energy: -1294.408790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.408790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.296979 (E_RNA) where: Base-Base interactions energy: -907.869 where: short stacking energy: -355.047 Base-Backbone interact. energy: 2.378 local terms energy: -393.805538 where: bonds (distance) C4'-P energy: -84.584 bonds (distance) P-C4' energy: -76.982 flat angles C4'-P-C4' energy: -85.204 flat angles P-C4'-P energy: -58.248 tors. eta vs tors. theta energy: -88.788 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 552 Temperature: 1.350000 Total energy: -1179.620803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.620803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.396449 (E_RNA) where: Base-Base interactions energy: -832.281 where: short stacking energy: -328.141 Base-Backbone interact. energy: 3.957 local terms energy: -362.072468 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -78.451 flat angles C4'-P-C4' energy: -84.855 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -81.332 Dist. restrs. and SS energy: 10.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 553 Temperature: 0.900000 Total energy: -1880.857142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.857142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.428131 (E_RNA) where: Base-Base interactions energy: -1300.406 where: short stacking energy: -547.276 Base-Backbone interact. energy: -2.578 local terms energy: -584.443991 where: bonds (distance) C4'-P energy: -98.923 bonds (distance) P-C4' energy: -103.123 flat angles C4'-P-C4' energy: -126.132 flat angles P-C4'-P energy: -89.569 tors. eta vs tors. theta energy: -166.696 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 553 Temperature: 0.950000 Total energy: -1785.254276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.254276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.336198 (E_RNA) where: Base-Base interactions energy: -1244.253 where: short stacking energy: -517.519 Base-Backbone interact. energy: -2.087 local terms energy: -540.996610 where: bonds (distance) C4'-P energy: -93.502 bonds (distance) P-C4' energy: -99.892 flat angles C4'-P-C4' energy: -123.328 flat angles P-C4'-P energy: -81.624 tors. eta vs tors. theta energy: -142.651 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 553 Temperature: 1.000000 Total energy: -1763.849142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.849142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.200455 (E_RNA) where: Base-Base interactions energy: -1218.281 where: short stacking energy: -507.556 Base-Backbone interact. energy: -2.866 local terms energy: -544.053262 where: bonds (distance) C4'-P energy: -88.111 bonds (distance) P-C4' energy: -115.201 flat angles C4'-P-C4' energy: -119.713 flat angles P-C4'-P energy: -74.545 tors. eta vs tors. theta energy: -146.484 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 553 Temperature: 1.050000 Total energy: -1668.134180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.134180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.150063 (E_RNA) where: Base-Base interactions energy: -1145.464 where: short stacking energy: -498.152 Base-Backbone interact. energy: -3.172 local terms energy: -521.514025 where: bonds (distance) C4'-P energy: -97.829 bonds (distance) P-C4' energy: -93.775 flat angles C4'-P-C4' energy: -108.353 flat angles P-C4'-P energy: -76.615 tors. eta vs tors. theta energy: -144.941 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 553 Temperature: 1.100000 Total energy: -1596.403387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.403387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.317674 (E_RNA) where: Base-Base interactions energy: -1134.507 where: short stacking energy: -471.731 Base-Backbone interact. energy: 1.410 local terms energy: -465.220988 where: bonds (distance) C4'-P energy: -72.974 bonds (distance) P-C4' energy: -90.985 flat angles C4'-P-C4' energy: -106.880 flat angles P-C4'-P energy: -66.926 tors. eta vs tors. theta energy: -127.457 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 553 Temperature: 1.150000 Total energy: -1544.985177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.985177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.761217 (E_RNA) where: Base-Base interactions energy: -1074.517 where: short stacking energy: -420.550 Base-Backbone interact. energy: -1.667 local terms energy: -477.577162 where: bonds (distance) C4'-P energy: -78.490 bonds (distance) P-C4' energy: -99.985 flat angles C4'-P-C4' energy: -102.550 flat angles P-C4'-P energy: -71.865 tors. eta vs tors. theta energy: -124.687 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 553 Temperature: 1.200000 Total energy: -1451.602281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.602281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.540841 (E_RNA) where: Base-Base interactions energy: -1016.407 where: short stacking energy: -408.740 Base-Backbone interact. energy: 1.050 local terms energy: -437.184037 where: bonds (distance) C4'-P energy: -65.196 bonds (distance) P-C4' energy: -93.675 flat angles C4'-P-C4' energy: -110.492 flat angles P-C4'-P energy: -60.043 tors. eta vs tors. theta energy: -107.779 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 553 Temperature: 1.250000 Total energy: -1385.361985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.361985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.614083 (E_RNA) where: Base-Base interactions energy: -971.772 where: short stacking energy: -378.000 Base-Backbone interact. energy: 4.277 local terms energy: -420.119321 where: bonds (distance) C4'-P energy: -83.548 bonds (distance) P-C4' energy: -81.990 flat angles C4'-P-C4' energy: -86.961 flat angles P-C4'-P energy: -56.466 tors. eta vs tors. theta energy: -111.154 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 553 Temperature: 1.300000 Total energy: -1305.497368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.497368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.542400 (E_RNA) where: Base-Base interactions energy: -924.005 where: short stacking energy: -370.171 Base-Backbone interact. energy: -0.818 local terms energy: -390.719878 where: bonds (distance) C4'-P energy: -61.047 bonds (distance) P-C4' energy: -77.299 flat angles C4'-P-C4' energy: -94.194 flat angles P-C4'-P energy: -64.980 tors. eta vs tors. theta energy: -93.200 Dist. restrs. and SS energy: 10.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 553 Temperature: 1.350000 Total energy: -1207.491815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.491815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.317009 (E_RNA) where: Base-Base interactions energy: -864.731 where: short stacking energy: -364.416 Base-Backbone interact. energy: 6.167 local terms energy: -365.752983 where: bonds (distance) C4'-P energy: -83.039 bonds (distance) P-C4' energy: -65.918 flat angles C4'-P-C4' energy: -80.240 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -92.756 Dist. restrs. and SS energy: 16.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 554 Temperature: 0.900000 Total energy: -1897.574563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.574563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.565257 (E_RNA) where: Base-Base interactions energy: -1329.794 where: short stacking energy: -551.293 Base-Backbone interact. energy: 3.583 local terms energy: -578.354229 where: bonds (distance) C4'-P energy: -106.855 bonds (distance) P-C4' energy: -104.811 flat angles C4'-P-C4' energy: -119.606 flat angles P-C4'-P energy: -85.344 tors. eta vs tors. theta energy: -161.739 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 554 Temperature: 0.950000 Total energy: -1794.007837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.007837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.861782 (E_RNA) where: Base-Base interactions energy: -1236.293 where: short stacking energy: -516.648 Base-Backbone interact. energy: -0.693 local terms energy: -558.875962 where: bonds (distance) C4'-P energy: -98.226 bonds (distance) P-C4' energy: -106.317 flat angles C4'-P-C4' energy: -118.896 flat angles P-C4'-P energy: -83.585 tors. eta vs tors. theta energy: -151.851 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 554 Temperature: 1.000000 Total energy: -1772.020529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.020529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.930712 (E_RNA) where: Base-Base interactions energy: -1226.229 where: short stacking energy: -523.362 Base-Backbone interact. energy: -2.854 local terms energy: -544.847568 where: bonds (distance) C4'-P energy: -101.705 bonds (distance) P-C4' energy: -103.919 flat angles C4'-P-C4' energy: -117.556 flat angles P-C4'-P energy: -71.418 tors. eta vs tors. theta energy: -150.248 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 554 Temperature: 1.050000 Total energy: -1662.264539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.264539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.046411 (E_RNA) where: Base-Base interactions energy: -1148.575 where: short stacking energy: -502.464 Base-Backbone interact. energy: 4.816 local terms energy: -520.287767 where: bonds (distance) C4'-P energy: -95.615 bonds (distance) P-C4' energy: -95.676 flat angles C4'-P-C4' energy: -114.157 flat angles P-C4'-P energy: -74.361 tors. eta vs tors. theta energy: -140.477 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 554 Temperature: 1.100000 Total energy: -1607.495890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.495890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.948981 (E_RNA) where: Base-Base interactions energy: -1151.956 where: short stacking energy: -470.423 Base-Backbone interact. energy: 3.989 local terms energy: -460.982241 where: bonds (distance) C4'-P energy: -93.784 bonds (distance) P-C4' energy: -79.124 flat angles C4'-P-C4' energy: -102.552 flat angles P-C4'-P energy: -60.044 tors. eta vs tors. theta energy: -125.479 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 554 Temperature: 1.150000 Total energy: -1557.730742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.730742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.829331 (E_RNA) where: Base-Base interactions energy: -1092.197 where: short stacking energy: -441.776 Base-Backbone interact. energy: -2.606 local terms energy: -470.027102 where: bonds (distance) C4'-P energy: -75.493 bonds (distance) P-C4' energy: -101.426 flat angles C4'-P-C4' energy: -98.962 flat angles P-C4'-P energy: -56.988 tors. eta vs tors. theta energy: -137.158 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 554 Temperature: 1.200000 Total energy: -1444.011776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.011776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.166566 (E_RNA) where: Base-Base interactions energy: -1010.560 where: short stacking energy: -388.864 Base-Backbone interact. energy: 6.701 local terms energy: -442.307694 where: bonds (distance) C4'-P energy: -90.693 bonds (distance) P-C4' energy: -87.956 flat angles C4'-P-C4' energy: -109.339 flat angles P-C4'-P energy: -69.147 tors. eta vs tors. theta energy: -85.173 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 554 Temperature: 1.250000 Total energy: -1346.594259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.594259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.878124 (E_RNA) where: Base-Base interactions energy: -925.778 where: short stacking energy: -352.730 Base-Backbone interact. energy: 7.035 local terms energy: -437.135423 where: bonds (distance) C4'-P energy: -94.390 bonds (distance) P-C4' energy: -100.560 flat angles C4'-P-C4' energy: -96.420 flat angles P-C4'-P energy: -53.517 tors. eta vs tors. theta energy: -92.249 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 554 Temperature: 1.300000 Total energy: -1300.537224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.537224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.034186 (E_RNA) where: Base-Base interactions energy: -916.150 where: short stacking energy: -377.599 Base-Backbone interact. energy: -3.282 local terms energy: -386.602545 where: bonds (distance) C4'-P energy: -66.686 bonds (distance) P-C4' energy: -77.710 flat angles C4'-P-C4' energy: -88.582 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -99.164 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 554 Temperature: 1.350000 Total energy: -1242.902019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.902019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.585768 (E_RNA) where: Base-Base interactions energy: -852.939 where: short stacking energy: -352.545 Base-Backbone interact. energy: 1.302 local terms energy: -399.948926 where: bonds (distance) C4'-P energy: -85.472 bonds (distance) P-C4' energy: -83.397 flat angles C4'-P-C4' energy: -94.691 flat angles P-C4'-P energy: -54.318 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 555 Temperature: 0.900000 Total energy: -1883.483420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.483420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.671518 (E_RNA) where: Base-Base interactions energy: -1307.505 where: short stacking energy: -544.711 Base-Backbone interact. energy: -2.662 local terms energy: -580.503859 where: bonds (distance) C4'-P energy: -104.331 bonds (distance) P-C4' energy: -105.724 flat angles C4'-P-C4' energy: -121.313 flat angles P-C4'-P energy: -90.557 tors. eta vs tors. theta energy: -158.580 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 555 Temperature: 0.950000 Total energy: -1821.410872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.410872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.618256 (E_RNA) where: Base-Base interactions energy: -1258.637 where: short stacking energy: -495.146 Base-Backbone interact. energy: -0.767 local terms energy: -563.213985 where: bonds (distance) C4'-P energy: -103.218 bonds (distance) P-C4' energy: -101.098 flat angles C4'-P-C4' energy: -125.316 flat angles P-C4'-P energy: -80.796 tors. eta vs tors. theta energy: -152.786 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 555 Temperature: 1.000000 Total energy: -1744.537278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.537278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.604339 (E_RNA) where: Base-Base interactions energy: -1216.327 where: short stacking energy: -507.729 Base-Backbone interact. energy: -2.224 local terms energy: -527.053059 where: bonds (distance) C4'-P energy: -105.003 bonds (distance) P-C4' energy: -89.344 flat angles C4'-P-C4' energy: -117.451 flat angles P-C4'-P energy: -70.525 tors. eta vs tors. theta energy: -144.730 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 555 Temperature: 1.050000 Total energy: -1665.275248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.275248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.802831 (E_RNA) where: Base-Base interactions energy: -1126.542 where: short stacking energy: -485.241 Base-Backbone interact. energy: -3.362 local terms energy: -536.898767 where: bonds (distance) C4'-P energy: -97.967 bonds (distance) P-C4' energy: -95.644 flat angles C4'-P-C4' energy: -114.572 flat angles P-C4'-P energy: -80.517 tors. eta vs tors. theta energy: -148.198 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 555 Temperature: 1.100000 Total energy: -1593.435409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.435409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.414098 (E_RNA) where: Base-Base interactions energy: -1124.176 where: short stacking energy: -460.178 Base-Backbone interact. energy: 0.725 local terms energy: -471.963147 where: bonds (distance) C4'-P energy: -79.701 bonds (distance) P-C4' energy: -90.744 flat angles C4'-P-C4' energy: -113.138 flat angles P-C4'-P energy: -66.402 tors. eta vs tors. theta energy: -121.978 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 555 Temperature: 1.150000 Total energy: -1581.729520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.729520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.266087 (E_RNA) where: Base-Base interactions energy: -1094.949 where: short stacking energy: -440.953 Base-Backbone interact. energy: 1.995 local terms energy: -497.311846 where: bonds (distance) C4'-P energy: -97.971 bonds (distance) P-C4' energy: -92.871 flat angles C4'-P-C4' energy: -104.394 flat angles P-C4'-P energy: -61.450 tors. eta vs tors. theta energy: -140.626 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 555 Temperature: 1.200000 Total energy: -1407.723615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.723615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.363552 (E_RNA) where: Base-Base interactions energy: -999.364 where: short stacking energy: -392.171 Base-Backbone interact. energy: 3.096 local terms energy: -413.095462 where: bonds (distance) C4'-P energy: -90.966 bonds (distance) P-C4' energy: -87.157 flat angles C4'-P-C4' energy: -87.119 flat angles P-C4'-P energy: -54.933 tors. eta vs tors. theta energy: -92.920 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 555 Temperature: 1.250000 Total energy: -1391.025494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.025494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.086638 (E_RNA) where: Base-Base interactions energy: -957.079 where: short stacking energy: -391.729 Base-Backbone interact. energy: 0.855 local terms energy: -439.863240 where: bonds (distance) C4'-P energy: -76.248 bonds (distance) P-C4' energy: -97.590 flat angles C4'-P-C4' energy: -96.344 flat angles P-C4'-P energy: -68.951 tors. eta vs tors. theta energy: -100.731 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 555 Temperature: 1.300000 Total energy: -1309.533935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.533935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.925227 (E_RNA) where: Base-Base interactions energy: -926.770 where: short stacking energy: -360.508 Base-Backbone interact. energy: -1.243 local terms energy: -388.912896 where: bonds (distance) C4'-P energy: -79.660 bonds (distance) P-C4' energy: -80.814 flat angles C4'-P-C4' energy: -76.528 flat angles P-C4'-P energy: -51.774 tors. eta vs tors. theta energy: -100.137 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 555 Temperature: 1.350000 Total energy: -1233.769975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.769975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.661338 (E_RNA) where: Base-Base interactions energy: -856.764 where: short stacking energy: -343.060 Base-Backbone interact. energy: -4.101 local terms energy: -380.795854 where: bonds (distance) C4'-P energy: -67.622 bonds (distance) P-C4' energy: -83.782 flat angles C4'-P-C4' energy: -93.840 flat angles P-C4'-P energy: -56.074 tors. eta vs tors. theta energy: -79.478 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 556 Temperature: 0.900000 Total energy: -1859.793662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.793662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.587871 (E_RNA) where: Base-Base interactions energy: -1300.258 where: short stacking energy: -541.052 Base-Backbone interact. energy: -1.813 local terms energy: -566.517293 where: bonds (distance) C4'-P energy: -98.817 bonds (distance) P-C4' energy: -118.306 flat angles C4'-P-C4' energy: -117.200 flat angles P-C4'-P energy: -75.786 tors. eta vs tors. theta energy: -156.408 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 556 Temperature: 0.950000 Total energy: -1804.137678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.137678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.974355 (E_RNA) where: Base-Base interactions energy: -1243.654 where: short stacking energy: -509.451 Base-Backbone interact. energy: -2.707 local terms energy: -558.612992 where: bonds (distance) C4'-P energy: -105.164 bonds (distance) P-C4' energy: -115.695 flat angles C4'-P-C4' energy: -113.122 flat angles P-C4'-P energy: -76.519 tors. eta vs tors. theta energy: -148.113 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 556 Temperature: 1.000000 Total energy: -1752.691415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.691415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.018726 (E_RNA) where: Base-Base interactions energy: -1202.060 where: short stacking energy: -503.344 Base-Backbone interact. energy: 3.297 local terms energy: -555.255934 where: bonds (distance) C4'-P energy: -104.183 bonds (distance) P-C4' energy: -103.762 flat angles C4'-P-C4' energy: -116.461 flat angles P-C4'-P energy: -82.723 tors. eta vs tors. theta energy: -148.126 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 556 Temperature: 1.050000 Total energy: -1681.240529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.240529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.415698 (E_RNA) where: Base-Base interactions energy: -1166.946 where: short stacking energy: -477.316 Base-Backbone interact. energy: -3.567 local terms energy: -511.902848 where: bonds (distance) C4'-P energy: -81.296 bonds (distance) P-C4' energy: -95.201 flat angles C4'-P-C4' energy: -110.923 flat angles P-C4'-P energy: -84.512 tors. eta vs tors. theta energy: -139.971 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 556 Temperature: 1.100000 Total energy: -1586.823858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.823858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.865122 (E_RNA) where: Base-Base interactions energy: -1119.565 where: short stacking energy: -445.841 Base-Backbone interact. energy: -1.020 local terms energy: -468.279915 where: bonds (distance) C4'-P energy: -87.908 bonds (distance) P-C4' energy: -96.738 flat angles C4'-P-C4' energy: -102.656 flat angles P-C4'-P energy: -54.490 tors. eta vs tors. theta energy: -126.488 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 556 Temperature: 1.150000 Total energy: -1572.953825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.953825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.158609 (E_RNA) where: Base-Base interactions energy: -1089.150 where: short stacking energy: -451.171 Base-Backbone interact. energy: -4.219 local terms energy: -487.789280 where: bonds (distance) C4'-P energy: -88.875 bonds (distance) P-C4' energy: -95.009 flat angles C4'-P-C4' energy: -99.102 flat angles P-C4'-P energy: -78.045 tors. eta vs tors. theta energy: -126.758 Dist. restrs. and SS energy: 8.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 556 Temperature: 1.200000 Total energy: -1430.483394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.483394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.477230 (E_RNA) where: Base-Base interactions energy: -1002.463 where: short stacking energy: -400.808 Base-Backbone interact. energy: 1.899 local terms energy: -434.913449 where: bonds (distance) C4'-P energy: -80.869 bonds (distance) P-C4' energy: -79.995 flat angles C4'-P-C4' energy: -106.423 flat angles P-C4'-P energy: -68.288 tors. eta vs tors. theta energy: -99.338 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 556 Temperature: 1.250000 Total energy: -1357.316106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.316106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.722344 (E_RNA) where: Base-Base interactions energy: -941.250 where: short stacking energy: -363.579 Base-Backbone interact. energy: -1.902 local terms energy: -417.570266 where: bonds (distance) C4'-P energy: -95.633 bonds (distance) P-C4' energy: -77.497 flat angles C4'-P-C4' energy: -82.498 flat angles P-C4'-P energy: -68.429 tors. eta vs tors. theta energy: -93.513 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 556 Temperature: 1.300000 Total energy: -1263.491076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.491076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.248842 (E_RNA) where: Base-Base interactions energy: -889.383 where: short stacking energy: -364.281 Base-Backbone interact. energy: 0.454 local terms energy: -383.320033 where: bonds (distance) C4'-P energy: -75.593 bonds (distance) P-C4' energy: -85.000 flat angles C4'-P-C4' energy: -91.099 flat angles P-C4'-P energy: -51.760 tors. eta vs tors. theta energy: -79.868 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 556 Temperature: 1.350000 Total energy: -1199.140937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.140937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.127200 (E_RNA) where: Base-Base interactions energy: -870.009 where: short stacking energy: -359.126 Base-Backbone interact. energy: -3.309 local terms energy: -336.809443 where: bonds (distance) C4'-P energy: -62.506 bonds (distance) P-C4' energy: -73.468 flat angles C4'-P-C4' energy: -81.065 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -76.128 Dist. restrs. and SS energy: 10.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 557 Temperature: 0.900000 Total energy: -1861.078885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.078885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.014760 (E_RNA) where: Base-Base interactions energy: -1300.637 where: short stacking energy: -545.013 Base-Backbone interact. energy: -3.500 local terms energy: -562.877805 where: bonds (distance) C4'-P energy: -97.092 bonds (distance) P-C4' energy: -111.551 flat angles C4'-P-C4' energy: -105.334 flat angles P-C4'-P energy: -81.193 tors. eta vs tors. theta energy: -167.708 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 557 Temperature: 0.950000 Total energy: -1787.651815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.651815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.659805 (E_RNA) where: Base-Base interactions energy: -1249.115 where: short stacking energy: -516.017 Base-Backbone interact. energy: -3.518 local terms energy: -537.026349 where: bonds (distance) C4'-P energy: -93.996 bonds (distance) P-C4' energy: -101.092 flat angles C4'-P-C4' energy: -120.503 flat angles P-C4'-P energy: -77.973 tors. eta vs tors. theta energy: -143.463 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 557 Temperature: 1.000000 Total energy: -1750.949678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.949678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.467713 (E_RNA) where: Base-Base interactions energy: -1229.866 where: short stacking energy: -474.347 Base-Backbone interact. energy: -3.632 local terms energy: -519.970103 where: bonds (distance) C4'-P energy: -88.136 bonds (distance) P-C4' energy: -103.905 flat angles C4'-P-C4' energy: -115.105 flat angles P-C4'-P energy: -76.248 tors. eta vs tors. theta energy: -136.576 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 557 Temperature: 1.050000 Total energy: -1704.150131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.150131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.128833 (E_RNA) where: Base-Base interactions energy: -1175.219 where: short stacking energy: -489.041 Base-Backbone interact. energy: -4.530 local terms energy: -525.380505 where: bonds (distance) C4'-P energy: -97.979 bonds (distance) P-C4' energy: -111.431 flat angles C4'-P-C4' energy: -94.407 flat angles P-C4'-P energy: -80.717 tors. eta vs tors. theta energy: -140.847 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 557 Temperature: 1.100000 Total energy: -1581.390284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.390284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.024345 (E_RNA) where: Base-Base interactions energy: -1113.639 where: short stacking energy: -456.485 Base-Backbone interact. energy: -3.785 local terms energy: -466.600115 where: bonds (distance) C4'-P energy: -88.706 bonds (distance) P-C4' energy: -102.650 flat angles C4'-P-C4' energy: -99.431 flat angles P-C4'-P energy: -55.635 tors. eta vs tors. theta energy: -120.178 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 557 Temperature: 1.150000 Total energy: -1542.966555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.966555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.363037 (E_RNA) where: Base-Base interactions energy: -1061.908 where: short stacking energy: -451.347 Base-Backbone interact. energy: 2.765 local terms energy: -492.220069 where: bonds (distance) C4'-P energy: -87.190 bonds (distance) P-C4' energy: -107.231 flat angles C4'-P-C4' energy: -102.974 flat angles P-C4'-P energy: -56.771 tors. eta vs tors. theta energy: -138.053 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 557 Temperature: 1.200000 Total energy: -1415.599372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.599372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.930602 (E_RNA) where: Base-Base interactions energy: -991.441 where: short stacking energy: -377.351 Base-Backbone interact. energy: 1.282 local terms energy: -427.771294 where: bonds (distance) C4'-P energy: -75.264 bonds (distance) P-C4' energy: -82.789 flat angles C4'-P-C4' energy: -89.994 flat angles P-C4'-P energy: -81.880 tors. eta vs tors. theta energy: -97.845 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 557 Temperature: 1.250000 Total energy: -1323.997037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.997037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.499659 (E_RNA) where: Base-Base interactions energy: -913.570 where: short stacking energy: -382.437 Base-Backbone interact. energy: -5.274 local terms energy: -411.655602 where: bonds (distance) C4'-P energy: -74.543 bonds (distance) P-C4' energy: -82.543 flat angles C4'-P-C4' energy: -104.582 flat angles P-C4'-P energy: -57.231 tors. eta vs tors. theta energy: -92.757 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 557 Temperature: 1.300000 Total energy: -1324.799841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.799841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.506332 (E_RNA) where: Base-Base interactions energy: -918.911 where: short stacking energy: -367.526 Base-Backbone interact. energy: 9.520 local terms energy: -418.115359 where: bonds (distance) C4'-P energy: -66.227 bonds (distance) P-C4' energy: -100.770 flat angles C4'-P-C4' energy: -95.572 flat angles P-C4'-P energy: -51.067 tors. eta vs tors. theta energy: -104.479 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 557 Temperature: 1.350000 Total energy: -1252.091704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.091704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.076074 (E_RNA) where: Base-Base interactions energy: -872.100 where: short stacking energy: -374.990 Base-Backbone interact. energy: 0.758 local terms energy: -389.733459 where: bonds (distance) C4'-P energy: -74.695 bonds (distance) P-C4' energy: -75.479 flat angles C4'-P-C4' energy: -98.201 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -88.513 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 558 Temperature: 0.900000 Total energy: -1865.552995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.552995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.374129 (E_RNA) where: Base-Base interactions energy: -1295.781 where: short stacking energy: -544.778 Base-Backbone interact. energy: -0.464 local terms energy: -576.129176 where: bonds (distance) C4'-P energy: -97.145 bonds (distance) P-C4' energy: -109.163 flat angles C4'-P-C4' energy: -125.368 flat angles P-C4'-P energy: -84.351 tors. eta vs tors. theta energy: -160.103 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 558 Temperature: 0.950000 Total energy: -1773.403782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.403782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.713873 (E_RNA) where: Base-Base interactions energy: -1237.986 where: short stacking energy: -506.858 Base-Backbone interact. energy: -3.992 local terms energy: -532.736089 where: bonds (distance) C4'-P energy: -90.106 bonds (distance) P-C4' energy: -100.496 flat angles C4'-P-C4' energy: -111.082 flat angles P-C4'-P energy: -83.225 tors. eta vs tors. theta energy: -147.827 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 558 Temperature: 1.000000 Total energy: -1765.390705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.390705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.622749 (E_RNA) where: Base-Base interactions energy: -1241.001 where: short stacking energy: -484.580 Base-Backbone interact. energy: -1.156 local terms energy: -525.466050 where: bonds (distance) C4'-P energy: -106.348 bonds (distance) P-C4' energy: -98.306 flat angles C4'-P-C4' energy: -113.158 flat angles P-C4'-P energy: -70.556 tors. eta vs tors. theta energy: -137.098 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 558 Temperature: 1.050000 Total energy: -1630.864912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.864912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.847486 (E_RNA) where: Base-Base interactions energy: -1120.667 where: short stacking energy: -487.784 Base-Backbone interact. energy: -2.409 local terms energy: -508.770745 where: bonds (distance) C4'-P energy: -83.267 bonds (distance) P-C4' energy: -105.331 flat angles C4'-P-C4' energy: -114.747 flat angles P-C4'-P energy: -62.176 tors. eta vs tors. theta energy: -143.250 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 558 Temperature: 1.100000 Total energy: -1596.544570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.544570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.259086 (E_RNA) where: Base-Base interactions energy: -1144.205 where: short stacking energy: -453.056 Base-Backbone interact. energy: 2.804 local terms energy: -457.858540 where: bonds (distance) C4'-P energy: -85.531 bonds (distance) P-C4' energy: -100.301 flat angles C4'-P-C4' energy: -89.746 flat angles P-C4'-P energy: -61.883 tors. eta vs tors. theta energy: -120.397 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 558 Temperature: 1.150000 Total energy: -1526.993648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.993648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.264862 (E_RNA) where: Base-Base interactions energy: -1076.609 where: short stacking energy: -442.543 Base-Backbone interact. energy: -2.323 local terms energy: -457.332326 where: bonds (distance) C4'-P energy: -92.581 bonds (distance) P-C4' energy: -83.881 flat angles C4'-P-C4' energy: -103.717 flat angles P-C4'-P energy: -54.832 tors. eta vs tors. theta energy: -122.321 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 558 Temperature: 1.200000 Total energy: -1458.363075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.363075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.799501 (E_RNA) where: Base-Base interactions energy: -1012.571 where: short stacking energy: -412.306 Base-Backbone interact. energy: 2.538 local terms energy: -450.767195 where: bonds (distance) C4'-P energy: -73.727 bonds (distance) P-C4' energy: -81.531 flat angles C4'-P-C4' energy: -110.738 flat angles P-C4'-P energy: -72.841 tors. eta vs tors. theta energy: -111.930 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 558 Temperature: 1.250000 Total energy: -1340.590917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.590917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.190947 (E_RNA) where: Base-Base interactions energy: -940.240 where: short stacking energy: -385.851 Base-Backbone interact. energy: 1.401 local terms energy: -406.351528 where: bonds (distance) C4'-P energy: -76.378 bonds (distance) P-C4' energy: -77.570 flat angles C4'-P-C4' energy: -85.027 flat angles P-C4'-P energy: -65.876 tors. eta vs tors. theta energy: -101.500 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 558 Temperature: 1.300000 Total energy: -1309.637574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.637574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.693306 (E_RNA) where: Base-Base interactions energy: -928.873 where: short stacking energy: -386.337 Base-Backbone interact. energy: 4.143 local terms energy: -387.962805 where: bonds (distance) C4'-P energy: -88.424 bonds (distance) P-C4' energy: -75.807 flat angles C4'-P-C4' energy: -88.098 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -88.223 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 558 Temperature: 1.350000 Total energy: -1142.908138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.908138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.280043 (E_RNA) where: Base-Base interactions energy: -779.173 where: short stacking energy: -313.365 Base-Backbone interact. energy: 1.584 local terms energy: -377.691169 where: bonds (distance) C4'-P energy: -95.279 bonds (distance) P-C4' energy: -79.439 flat angles C4'-P-C4' energy: -93.786 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -66.516 Dist. restrs. and SS energy: 12.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 559 Temperature: 0.900000 Total energy: -1883.616420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.616420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.849346 (E_RNA) where: Base-Base interactions energy: -1322.798 where: short stacking energy: -548.655 Base-Backbone interact. energy: -2.746 local terms energy: -565.305398 where: bonds (distance) C4'-P energy: -91.975 bonds (distance) P-C4' energy: -107.312 flat angles C4'-P-C4' energy: -116.542 flat angles P-C4'-P energy: -82.771 tors. eta vs tors. theta energy: -166.705 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 559 Temperature: 0.950000 Total energy: -1799.289556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.289556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.634845 (E_RNA) where: Base-Base interactions energy: -1246.706 where: short stacking energy: -515.503 Base-Backbone interact. energy: -1.681 local terms energy: -552.247994 where: bonds (distance) C4'-P energy: -104.458 bonds (distance) P-C4' energy: -100.565 flat angles C4'-P-C4' energy: -116.852 flat angles P-C4'-P energy: -83.041 tors. eta vs tors. theta energy: -147.332 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 559 Temperature: 1.000000 Total energy: -1745.163240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.163240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.188397 (E_RNA) where: Base-Base interactions energy: -1232.473 where: short stacking energy: -480.675 Base-Backbone interact. energy: 5.865 local terms energy: -519.580303 where: bonds (distance) C4'-P energy: -76.688 bonds (distance) P-C4' energy: -109.803 flat angles C4'-P-C4' energy: -128.804 flat angles P-C4'-P energy: -64.892 tors. eta vs tors. theta energy: -139.393 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 559 Temperature: 1.050000 Total energy: -1654.990488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.990488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.919380 (E_RNA) where: Base-Base interactions energy: -1131.695 where: short stacking energy: -499.025 Base-Backbone interact. energy: -2.814 local terms energy: -522.411320 where: bonds (distance) C4'-P energy: -89.217 bonds (distance) P-C4' energy: -92.659 flat angles C4'-P-C4' energy: -121.596 flat angles P-C4'-P energy: -71.672 tors. eta vs tors. theta energy: -147.267 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 559 Temperature: 1.100000 Total energy: -1573.563886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.563886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.390370 (E_RNA) where: Base-Base interactions energy: -1119.300 where: short stacking energy: -447.082 Base-Backbone interact. energy: 2.708 local terms energy: -458.798437 where: bonds (distance) C4'-P energy: -97.629 bonds (distance) P-C4' energy: -87.114 flat angles C4'-P-C4' energy: -84.732 flat angles P-C4'-P energy: -56.263 tors. eta vs tors. theta energy: -133.060 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 559 Temperature: 1.150000 Total energy: -1534.075106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.075106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.538939 (E_RNA) where: Base-Base interactions energy: -1061.665 where: short stacking energy: -444.200 Base-Backbone interact. energy: -3.073 local terms energy: -479.801489 where: bonds (distance) C4'-P energy: -90.274 bonds (distance) P-C4' energy: -90.260 flat angles C4'-P-C4' energy: -100.990 flat angles P-C4'-P energy: -73.365 tors. eta vs tors. theta energy: -124.912 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 559 Temperature: 1.200000 Total energy: -1455.368391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.368391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.253405 (E_RNA) where: Base-Base interactions energy: -1014.318 where: short stacking energy: -403.340 Base-Backbone interact. energy: 1.921 local terms energy: -446.856319 where: bonds (distance) C4'-P energy: -80.668 bonds (distance) P-C4' energy: -90.593 flat angles C4'-P-C4' energy: -94.981 flat angles P-C4'-P energy: -61.319 tors. eta vs tors. theta energy: -119.296 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 559 Temperature: 1.250000 Total energy: -1335.879209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.879209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.798800 (E_RNA) where: Base-Base interactions energy: -932.507 where: short stacking energy: -375.328 Base-Backbone interact. energy: 1.066 local terms energy: -413.357813 where: bonds (distance) C4'-P energy: -87.403 bonds (distance) P-C4' energy: -81.257 flat angles C4'-P-C4' energy: -85.980 flat angles P-C4'-P energy: -72.803 tors. eta vs tors. theta energy: -85.915 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 559 Temperature: 1.300000 Total energy: -1263.373701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.373701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.007988 (E_RNA) where: Base-Base interactions energy: -903.119 where: short stacking energy: -351.290 Base-Backbone interact. energy: 1.407 local terms energy: -374.296772 where: bonds (distance) C4'-P energy: -73.324 bonds (distance) P-C4' energy: -84.678 flat angles C4'-P-C4' energy: -88.093 flat angles P-C4'-P energy: -47.976 tors. eta vs tors. theta energy: -80.225 Dist. restrs. and SS energy: 12.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 559 Temperature: 1.350000 Total energy: -1152.862400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.862400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.169377 (E_RNA) where: Base-Base interactions energy: -812.207 where: short stacking energy: -304.310 Base-Backbone interact. energy: -1.312 local terms energy: -349.650435 where: bonds (distance) C4'-P energy: -80.707 bonds (distance) P-C4' energy: -75.166 flat angles C4'-P-C4' energy: -74.596 flat angles P-C4'-P energy: -54.113 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 560 Temperature: 0.900000 Total energy: -1898.858180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.858180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.768759 (E_RNA) where: Base-Base interactions energy: -1327.451 where: short stacking energy: -564.167 Base-Backbone interact. energy: -3.105 local terms energy: -577.212183 where: bonds (distance) C4'-P energy: -97.507 bonds (distance) P-C4' energy: -105.730 flat angles C4'-P-C4' energy: -123.355 flat angles P-C4'-P energy: -85.361 tors. eta vs tors. theta energy: -165.259 Dist. restrs. and SS energy: 8.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 560 Temperature: 0.950000 Total energy: -1784.854866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.854866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.951130 (E_RNA) where: Base-Base interactions energy: -1235.670 where: short stacking energy: -519.638 Base-Backbone interact. energy: -1.598 local terms energy: -548.683217 where: bonds (distance) C4'-P energy: -97.311 bonds (distance) P-C4' energy: -103.031 flat angles C4'-P-C4' energy: -108.044 flat angles P-C4'-P energy: -92.140 tors. eta vs tors. theta energy: -148.158 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 560 Temperature: 1.000000 Total energy: -1702.870237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.870237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.712125 (E_RNA) where: Base-Base interactions energy: -1180.847 where: short stacking energy: -492.537 Base-Backbone interact. energy: -4.000 local terms energy: -519.864823 where: bonds (distance) C4'-P energy: -92.700 bonds (distance) P-C4' energy: -92.942 flat angles C4'-P-C4' energy: -117.875 flat angles P-C4'-P energy: -75.402 tors. eta vs tors. theta energy: -140.946 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 560 Temperature: 1.050000 Total energy: -1685.159361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.159361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.407935 (E_RNA) where: Base-Base interactions energy: -1174.370 where: short stacking energy: -495.074 Base-Backbone interact. energy: 3.529 local terms energy: -516.567182 where: bonds (distance) C4'-P energy: -96.151 bonds (distance) P-C4' energy: -102.074 flat angles C4'-P-C4' energy: -111.541 flat angles P-C4'-P energy: -63.820 tors. eta vs tors. theta energy: -142.980 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 560 Temperature: 1.100000 Total energy: -1604.252925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.252925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.264582 (E_RNA) where: Base-Base interactions energy: -1101.100 where: short stacking energy: -476.177 Base-Backbone interact. energy: -5.250 local terms energy: -506.914039 where: bonds (distance) C4'-P energy: -85.120 bonds (distance) P-C4' energy: -102.306 flat angles C4'-P-C4' energy: -113.793 flat angles P-C4'-P energy: -67.704 tors. eta vs tors. theta energy: -137.991 Dist. restrs. and SS energy: 9.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 560 Temperature: 1.150000 Total energy: -1556.574301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.574301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.255497 (E_RNA) where: Base-Base interactions energy: -1089.761 where: short stacking energy: -416.679 Base-Backbone interact. energy: 0.089 local terms energy: -469.583552 where: bonds (distance) C4'-P energy: -77.943 bonds (distance) P-C4' energy: -104.375 flat angles C4'-P-C4' energy: -101.246 flat angles P-C4'-P energy: -63.353 tors. eta vs tors. theta energy: -122.667 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 560 Temperature: 1.200000 Total energy: -1478.971167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.971167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.945768 (E_RNA) where: Base-Base interactions energy: -1029.515 where: short stacking energy: -408.803 Base-Backbone interact. energy: -2.158 local terms energy: -450.272378 where: bonds (distance) C4'-P energy: -82.288 bonds (distance) P-C4' energy: -85.846 flat angles C4'-P-C4' energy: -102.924 flat angles P-C4'-P energy: -63.018 tors. eta vs tors. theta energy: -116.197 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 560 Temperature: 1.250000 Total energy: -1332.667919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.667919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.175169 (E_RNA) where: Base-Base interactions energy: -923.036 where: short stacking energy: -379.165 Base-Backbone interact. energy: -1.049 local terms energy: -417.090089 where: bonds (distance) C4'-P energy: -78.661 bonds (distance) P-C4' energy: -85.629 flat angles C4'-P-C4' energy: -93.105 flat angles P-C4'-P energy: -67.717 tors. eta vs tors. theta energy: -91.979 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 560 Temperature: 1.300000 Total energy: -1282.098189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.098189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.732668 (E_RNA) where: Base-Base interactions energy: -900.637 where: short stacking energy: -359.482 Base-Backbone interact. energy: 3.010 local terms energy: -395.104997 where: bonds (distance) C4'-P energy: -79.629 bonds (distance) P-C4' energy: -80.027 flat angles C4'-P-C4' energy: -85.414 flat angles P-C4'-P energy: -54.367 tors. eta vs tors. theta energy: -95.668 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 560 Temperature: 1.350000 Total energy: -1147.075532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.075532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.018187 (E_RNA) where: Base-Base interactions energy: -780.750 where: short stacking energy: -300.484 Base-Backbone interact. energy: 4.120 local terms energy: -378.388385 where: bonds (distance) C4'-P energy: -78.859 bonds (distance) P-C4' energy: -78.303 flat angles C4'-P-C4' energy: -87.415 flat angles P-C4'-P energy: -56.955 tors. eta vs tors. theta energy: -76.856 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 561 Temperature: 0.900000 Total energy: -1884.415614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.415614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.305526 (E_RNA) where: Base-Base interactions energy: -1325.046 where: short stacking energy: -565.853 Base-Backbone interact. energy: -1.556 local terms energy: -564.703338 where: bonds (distance) C4'-P energy: -97.333 bonds (distance) P-C4' energy: -98.355 flat angles C4'-P-C4' energy: -121.343 flat angles P-C4'-P energy: -83.879 tors. eta vs tors. theta energy: -163.793 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 561 Temperature: 0.950000 Total energy: -1794.264070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.264070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.348620 (E_RNA) where: Base-Base interactions energy: -1228.858 where: short stacking energy: -527.129 Base-Backbone interact. energy: -2.292 local terms energy: -564.198191 where: bonds (distance) C4'-P energy: -103.402 bonds (distance) P-C4' energy: -102.602 flat angles C4'-P-C4' energy: -121.726 flat angles P-C4'-P energy: -81.122 tors. eta vs tors. theta energy: -155.346 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 561 Temperature: 1.000000 Total energy: -1726.415889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.415889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.697055 (E_RNA) where: Base-Base interactions energy: -1175.838 where: short stacking energy: -514.974 Base-Backbone interact. energy: -4.045 local terms energy: -547.814694 where: bonds (distance) C4'-P energy: -100.592 bonds (distance) P-C4' energy: -103.224 flat angles C4'-P-C4' energy: -113.717 flat angles P-C4'-P energy: -80.161 tors. eta vs tors. theta energy: -150.121 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 561 Temperature: 1.050000 Total energy: -1709.867603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.867603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.574981 (E_RNA) where: Base-Base interactions energy: -1173.771 where: short stacking energy: -495.345 Base-Backbone interact. energy: 1.990 local terms energy: -539.793726 where: bonds (distance) C4'-P energy: -99.590 bonds (distance) P-C4' energy: -100.247 flat angles C4'-P-C4' energy: -118.218 flat angles P-C4'-P energy: -67.854 tors. eta vs tors. theta energy: -153.884 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 561 Temperature: 1.100000 Total energy: -1569.484239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.484239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.462783 (E_RNA) where: Base-Base interactions energy: -1094.760 where: short stacking energy: -445.868 Base-Backbone interact. energy: 1.457 local terms energy: -485.159536 where: bonds (distance) C4'-P energy: -90.520 bonds (distance) P-C4' energy: -95.030 flat angles C4'-P-C4' energy: -107.242 flat angles P-C4'-P energy: -66.251 tors. eta vs tors. theta energy: -126.117 Dist. restrs. and SS energy: 8.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 561 Temperature: 1.150000 Total energy: -1546.727055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.727055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.515721 (E_RNA) where: Base-Base interactions energy: -1088.900 where: short stacking energy: -440.728 Base-Backbone interact. energy: -1.595 local terms energy: -459.019973 where: bonds (distance) C4'-P energy: -97.256 bonds (distance) P-C4' energy: -83.422 flat angles C4'-P-C4' energy: -100.272 flat angles P-C4'-P energy: -57.986 tors. eta vs tors. theta energy: -120.084 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 561 Temperature: 1.200000 Total energy: -1506.241854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.241854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.101948 (E_RNA) where: Base-Base interactions energy: -1029.684 where: short stacking energy: -418.386 Base-Backbone interact. energy: -2.229 local terms energy: -477.189053 where: bonds (distance) C4'-P energy: -80.060 bonds (distance) P-C4' energy: -108.522 flat angles C4'-P-C4' energy: -105.845 flat angles P-C4'-P energy: -67.782 tors. eta vs tors. theta energy: -114.980 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 561 Temperature: 1.250000 Total energy: -1359.887276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.887276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.537836 (E_RNA) where: Base-Base interactions energy: -949.265 where: short stacking energy: -396.315 Base-Backbone interact. energy: -0.659 local terms energy: -414.613459 where: bonds (distance) C4'-P energy: -77.584 bonds (distance) P-C4' energy: -90.113 flat angles C4'-P-C4' energy: -94.942 flat angles P-C4'-P energy: -53.747 tors. eta vs tors. theta energy: -98.227 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 561 Temperature: 1.300000 Total energy: -1292.953434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.953434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.163171 (E_RNA) where: Base-Base interactions energy: -906.406 where: short stacking energy: -373.365 Base-Backbone interact. energy: -0.999 local terms energy: -389.757762 where: bonds (distance) C4'-P energy: -62.349 bonds (distance) P-C4' energy: -83.897 flat angles C4'-P-C4' energy: -92.378 flat angles P-C4'-P energy: -49.655 tors. eta vs tors. theta energy: -101.479 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 561 Temperature: 1.350000 Total energy: -1200.276024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.276024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.185653 (E_RNA) where: Base-Base interactions energy: -855.486 where: short stacking energy: -355.459 Base-Backbone interact. energy: 2.914 local terms energy: -352.613425 where: bonds (distance) C4'-P energy: -69.839 bonds (distance) P-C4' energy: -71.770 flat angles C4'-P-C4' energy: -88.866 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -81.401 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 562 Temperature: 0.900000 Total energy: -1902.108705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.108705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.720263 (E_RNA) where: Base-Base interactions energy: -1326.722 where: short stacking energy: -561.792 Base-Backbone interact. energy: -0.606 local terms energy: -581.392955 where: bonds (distance) C4'-P energy: -106.636 bonds (distance) P-C4' energy: -113.090 flat angles C4'-P-C4' energy: -116.866 flat angles P-C4'-P energy: -80.397 tors. eta vs tors. theta energy: -164.404 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 562 Temperature: 0.950000 Total energy: -1773.095817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.095817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.869546 (E_RNA) where: Base-Base interactions energy: -1237.808 where: short stacking energy: -497.323 Base-Backbone interact. energy: -1.143 local terms energy: -534.918338 where: bonds (distance) C4'-P energy: -96.716 bonds (distance) P-C4' energy: -104.110 flat angles C4'-P-C4' energy: -103.600 flat angles P-C4'-P energy: -82.013 tors. eta vs tors. theta energy: -148.479 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 562 Temperature: 1.000000 Total energy: -1718.906655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.906655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.994329 (E_RNA) where: Base-Base interactions energy: -1184.152 where: short stacking energy: -523.453 Base-Backbone interact. energy: -0.399 local terms energy: -535.444112 where: bonds (distance) C4'-P energy: -93.902 bonds (distance) P-C4' energy: -100.066 flat angles C4'-P-C4' energy: -115.286 flat angles P-C4'-P energy: -84.138 tors. eta vs tors. theta energy: -142.051 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 562 Temperature: 1.050000 Total energy: -1717.787593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.787593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.609230 (E_RNA) where: Base-Base interactions energy: -1208.375 where: short stacking energy: -513.568 Base-Backbone interact. energy: 3.428 local terms energy: -514.663090 where: bonds (distance) C4'-P energy: -101.468 bonds (distance) P-C4' energy: -83.439 flat angles C4'-P-C4' energy: -114.380 flat angles P-C4'-P energy: -74.939 tors. eta vs tors. theta energy: -140.438 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 562 Temperature: 1.100000 Total energy: -1556.361765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.361765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.030132 (E_RNA) where: Base-Base interactions energy: -1031.322 where: short stacking energy: -429.215 Base-Backbone interact. energy: 3.276 local terms energy: -535.984139 where: bonds (distance) C4'-P energy: -110.043 bonds (distance) P-C4' energy: -111.500 flat angles C4'-P-C4' energy: -115.110 flat angles P-C4'-P energy: -77.664 tors. eta vs tors. theta energy: -121.668 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 562 Temperature: 1.150000 Total energy: -1513.501545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.501545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.144241 (E_RNA) where: Base-Base interactions energy: -1064.283 where: short stacking energy: -429.009 Base-Backbone interact. energy: -2.965 local terms energy: -448.896087 where: bonds (distance) C4'-P energy: -88.541 bonds (distance) P-C4' energy: -80.836 flat angles C4'-P-C4' energy: -96.594 flat angles P-C4'-P energy: -76.532 tors. eta vs tors. theta energy: -106.393 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 562 Temperature: 1.200000 Total energy: -1487.574663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.574663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.899649 (E_RNA) where: Base-Base interactions energy: -1045.584 where: short stacking energy: -440.071 Base-Backbone interact. energy: 4.437 local terms energy: -449.753023 where: bonds (distance) C4'-P energy: -78.057 bonds (distance) P-C4' energy: -95.082 flat angles C4'-P-C4' energy: -94.174 flat angles P-C4'-P energy: -60.331 tors. eta vs tors. theta energy: -122.110 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 562 Temperature: 1.250000 Total energy: -1366.434861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.434861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.242607 (E_RNA) where: Base-Base interactions energy: -938.604 where: short stacking energy: -384.951 Base-Backbone interact. energy: -3.846 local terms energy: -426.792653 where: bonds (distance) C4'-P energy: -90.199 bonds (distance) P-C4' energy: -76.611 flat angles C4'-P-C4' energy: -85.081 flat angles P-C4'-P energy: -68.842 tors. eta vs tors. theta energy: -106.060 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 562 Temperature: 1.300000 Total energy: -1241.851833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.851833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.253532 (E_RNA) where: Base-Base interactions energy: -866.223 where: short stacking energy: -352.604 Base-Backbone interact. energy: 0.843 local terms energy: -385.874411 where: bonds (distance) C4'-P energy: -76.168 bonds (distance) P-C4' energy: -82.207 flat angles C4'-P-C4' energy: -92.335 flat angles P-C4'-P energy: -50.642 tors. eta vs tors. theta energy: -84.523 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 562 Temperature: 1.350000 Total energy: -1133.193638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.193638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.510202 (E_RNA) where: Base-Base interactions energy: -799.991 where: short stacking energy: -290.289 Base-Backbone interact. energy: -0.109 local terms energy: -343.410392 where: bonds (distance) C4'-P energy: -86.332 bonds (distance) P-C4' energy: -72.878 flat angles C4'-P-C4' energy: -91.754 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 10.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 563 Temperature: 0.900000 Total energy: -1895.656791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.656791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.632084 (E_RNA) where: Base-Base interactions energy: -1313.978 where: short stacking energy: -568.634 Base-Backbone interact. energy: -1.290 local terms energy: -586.364079 where: bonds (distance) C4'-P energy: -103.427 bonds (distance) P-C4' energy: -113.153 flat angles C4'-P-C4' energy: -120.403 flat angles P-C4'-P energy: -80.564 tors. eta vs tors. theta energy: -168.818 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 563 Temperature: 0.950000 Total energy: -1797.960748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.960748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.037141 (E_RNA) where: Base-Base interactions energy: -1231.746 where: short stacking energy: -529.315 Base-Backbone interact. energy: -2.554 local terms energy: -564.737511 where: bonds (distance) C4'-P energy: -89.487 bonds (distance) P-C4' energy: -97.879 flat angles C4'-P-C4' energy: -125.306 flat angles P-C4'-P energy: -94.219 tors. eta vs tors. theta energy: -157.847 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 563 Temperature: 1.000000 Total energy: -1708.723688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.723688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.265395 (E_RNA) where: Base-Base interactions energy: -1182.780 where: short stacking energy: -503.257 Base-Backbone interact. energy: -4.019 local terms energy: -523.467339 where: bonds (distance) C4'-P energy: -93.752 bonds (distance) P-C4' energy: -89.416 flat angles C4'-P-C4' energy: -114.368 flat angles P-C4'-P energy: -81.860 tors. eta vs tors. theta energy: -144.072 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 563 Temperature: 1.050000 Total energy: -1706.913434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.913434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.501058 (E_RNA) where: Base-Base interactions energy: -1189.407 where: short stacking energy: -494.371 Base-Backbone interact. energy: 0.656 local terms energy: -519.750605 where: bonds (distance) C4'-P energy: -86.448 bonds (distance) P-C4' energy: -108.213 flat angles C4'-P-C4' energy: -113.954 flat angles P-C4'-P energy: -71.954 tors. eta vs tors. theta energy: -139.182 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 563 Temperature: 1.100000 Total energy: -1576.925819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.925819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.690863 (E_RNA) where: Base-Base interactions energy: -1093.936 where: short stacking energy: -465.906 Base-Backbone interact. energy: -2.416 local terms energy: -489.338939 where: bonds (distance) C4'-P energy: -89.965 bonds (distance) P-C4' energy: -87.799 flat angles C4'-P-C4' energy: -102.494 flat angles P-C4'-P energy: -77.679 tors. eta vs tors. theta energy: -131.401 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 563 Temperature: 1.150000 Total energy: -1442.632952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.632952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.991953 (E_RNA) where: Base-Base interactions energy: -1001.477 where: short stacking energy: -404.459 Base-Backbone interact. energy: -1.667 local terms energy: -448.847567 where: bonds (distance) C4'-P energy: -91.067 bonds (distance) P-C4' energy: -99.842 flat angles C4'-P-C4' energy: -102.890 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -109.199 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 563 Temperature: 1.200000 Total energy: -1465.502654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.502654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.901521 (E_RNA) where: Base-Base interactions energy: -1019.984 where: short stacking energy: -438.057 Base-Backbone interact. energy: -1.172 local terms energy: -448.745884 where: bonds (distance) C4'-P energy: -88.805 bonds (distance) P-C4' energy: -74.968 flat angles C4'-P-C4' energy: -116.285 flat angles P-C4'-P energy: -57.578 tors. eta vs tors. theta energy: -111.109 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 563 Temperature: 1.250000 Total energy: -1335.918067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.918067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.383887 (E_RNA) where: Base-Base interactions energy: -922.282 where: short stacking energy: -350.995 Base-Backbone interact. energy: -2.372 local terms energy: -418.729955 where: bonds (distance) C4'-P energy: -97.638 bonds (distance) P-C4' energy: -92.660 flat angles C4'-P-C4' energy: -89.624 flat angles P-C4'-P energy: -51.679 tors. eta vs tors. theta energy: -87.129 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 563 Temperature: 1.300000 Total energy: -1268.967652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.967652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.012888 (E_RNA) where: Base-Base interactions energy: -901.861 where: short stacking energy: -347.331 Base-Backbone interact. energy: 1.529 local terms energy: -375.680992 where: bonds (distance) C4'-P energy: -86.136 bonds (distance) P-C4' energy: -81.785 flat angles C4'-P-C4' energy: -80.667 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -82.438 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 563 Temperature: 1.350000 Total energy: -1126.231881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.231881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.498809 (E_RNA) where: Base-Base interactions energy: -777.848 where: short stacking energy: -298.469 Base-Backbone interact. energy: -1.173 local terms energy: -358.477435 where: bonds (distance) C4'-P energy: -85.746 bonds (distance) P-C4' energy: -88.476 flat angles C4'-P-C4' energy: -85.964 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -59.128 Dist. restrs. and SS energy: 11.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 564 Temperature: 0.900000 Total energy: -1883.481012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.481012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.787698 (E_RNA) where: Base-Base interactions energy: -1306.201 where: short stacking energy: -554.054 Base-Backbone interact. energy: -1.845 local terms energy: -581.742010 where: bonds (distance) C4'-P energy: -109.487 bonds (distance) P-C4' energy: -93.747 flat angles C4'-P-C4' energy: -119.367 flat angles P-C4'-P energy: -88.852 tors. eta vs tors. theta energy: -170.289 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 564 Temperature: 0.950000 Total energy: -1797.937053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.937053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.004463 (E_RNA) where: Base-Base interactions energy: -1234.432 where: short stacking energy: -531.165 Base-Backbone interact. energy: -1.741 local terms energy: -562.831364 where: bonds (distance) C4'-P energy: -94.500 bonds (distance) P-C4' energy: -104.967 flat angles C4'-P-C4' energy: -123.505 flat angles P-C4'-P energy: -78.164 tors. eta vs tors. theta energy: -161.695 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 564 Temperature: 1.000000 Total energy: -1756.262049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.262049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.405652 (E_RNA) where: Base-Base interactions energy: -1250.267 where: short stacking energy: -533.593 Base-Backbone interact. energy: -2.128 local terms energy: -505.010793 where: bonds (distance) C4'-P energy: -76.555 bonds (distance) P-C4' energy: -96.491 flat angles C4'-P-C4' energy: -112.000 flat angles P-C4'-P energy: -77.426 tors. eta vs tors. theta energy: -142.538 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 564 Temperature: 1.050000 Total energy: -1667.901321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.901321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.144591 (E_RNA) where: Base-Base interactions energy: -1162.433 where: short stacking energy: -480.037 Base-Backbone interact. energy: -3.479 local terms energy: -503.232219 where: bonds (distance) C4'-P energy: -99.857 bonds (distance) P-C4' energy: -100.940 flat angles C4'-P-C4' energy: -100.348 flat angles P-C4'-P energy: -66.815 tors. eta vs tors. theta energy: -135.273 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 564 Temperature: 1.100000 Total energy: -1579.306471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.306471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.227395 (E_RNA) where: Base-Base interactions energy: -1097.745 where: short stacking energy: -440.585 Base-Backbone interact. energy: -2.787 local terms energy: -485.695957 where: bonds (distance) C4'-P energy: -85.676 bonds (distance) P-C4' energy: -99.491 flat angles C4'-P-C4' energy: -111.124 flat angles P-C4'-P energy: -59.409 tors. eta vs tors. theta energy: -129.996 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 564 Temperature: 1.150000 Total energy: -1504.535913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.535913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.284896 (E_RNA) where: Base-Base interactions energy: -1031.659 where: short stacking energy: -436.243 Base-Backbone interact. energy: -2.393 local terms energy: -474.233406 where: bonds (distance) C4'-P energy: -74.990 bonds (distance) P-C4' energy: -100.990 flat angles C4'-P-C4' energy: -102.714 flat angles P-C4'-P energy: -69.998 tors. eta vs tors. theta energy: -125.541 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 564 Temperature: 1.200000 Total energy: -1501.093393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.093393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.007252 (E_RNA) where: Base-Base interactions energy: -1087.602 where: short stacking energy: -427.873 Base-Backbone interact. energy: 5.060 local terms energy: -421.465555 where: bonds (distance) C4'-P energy: -70.304 bonds (distance) P-C4' energy: -71.124 flat angles C4'-P-C4' energy: -92.330 flat angles P-C4'-P energy: -62.724 tors. eta vs tors. theta energy: -124.984 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 564 Temperature: 1.250000 Total energy: -1314.976639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.976639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.125812 (E_RNA) where: Base-Base interactions energy: -896.719 where: short stacking energy: -348.768 Base-Backbone interact. energy: -0.097 local terms energy: -428.309811 where: bonds (distance) C4'-P energy: -94.617 bonds (distance) P-C4' energy: -98.819 flat angles C4'-P-C4' energy: -84.138 flat angles P-C4'-P energy: -62.770 tors. eta vs tors. theta energy: -87.966 Dist. restrs. and SS energy: 10.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 564 Temperature: 1.300000 Total energy: -1245.528892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.528892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.284603 (E_RNA) where: Base-Base interactions energy: -836.318 where: short stacking energy: -347.657 Base-Backbone interact. energy: -0.821 local terms energy: -414.145456 where: bonds (distance) C4'-P energy: -89.754 bonds (distance) P-C4' energy: -85.281 flat angles C4'-P-C4' energy: -94.652 flat angles P-C4'-P energy: -58.759 tors. eta vs tors. theta energy: -85.699 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 564 Temperature: 1.350000 Total energy: -1232.247632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.247632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.503298 (E_RNA) where: Base-Base interactions energy: -847.309 where: short stacking energy: -334.176 Base-Backbone interact. energy: 4.857 local terms energy: -397.051080 where: bonds (distance) C4'-P energy: -85.957 bonds (distance) P-C4' energy: -84.966 flat angles C4'-P-C4' energy: -85.897 flat angles P-C4'-P energy: -52.055 tors. eta vs tors. theta energy: -88.176 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 565 Temperature: 0.900000 Total energy: -1889.048330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.048330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.059841 (E_RNA) where: Base-Base interactions energy: -1305.067 where: short stacking energy: -557.225 Base-Backbone interact. energy: -3.472 local terms energy: -588.520850 where: bonds (distance) C4'-P energy: -96.635 bonds (distance) P-C4' energy: -111.520 flat angles C4'-P-C4' energy: -123.160 flat angles P-C4'-P energy: -86.894 tors. eta vs tors. theta energy: -170.312 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 565 Temperature: 0.950000 Total energy: -1783.922208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.922208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.166419 (E_RNA) where: Base-Base interactions energy: -1227.344 where: short stacking energy: -518.689 Base-Backbone interact. energy: -2.383 local terms energy: -555.439623 where: bonds (distance) C4'-P energy: -99.717 bonds (distance) P-C4' energy: -100.301 flat angles C4'-P-C4' energy: -115.869 flat angles P-C4'-P energy: -79.536 tors. eta vs tors. theta energy: -160.016 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 565 Temperature: 1.000000 Total energy: -1722.919284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.919284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.239778 (E_RNA) where: Base-Base interactions energy: -1213.826 where: short stacking energy: -508.703 Base-Backbone interact. energy: -0.635 local terms energy: -510.779276 where: bonds (distance) C4'-P energy: -86.029 bonds (distance) P-C4' energy: -104.567 flat angles C4'-P-C4' energy: -100.923 flat angles P-C4'-P energy: -74.381 tors. eta vs tors. theta energy: -144.879 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 565 Temperature: 1.050000 Total energy: -1678.109252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.109252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.465433 (E_RNA) where: Base-Base interactions energy: -1139.210 where: short stacking energy: -474.590 Base-Backbone interact. energy: -4.623 local terms energy: -536.631720 where: bonds (distance) C4'-P energy: -98.172 bonds (distance) P-C4' energy: -102.267 flat angles C4'-P-C4' energy: -115.173 flat angles P-C4'-P energy: -71.898 tors. eta vs tors. theta energy: -149.122 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 565 Temperature: 1.100000 Total energy: -1572.842484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.842484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.583736 (E_RNA) where: Base-Base interactions energy: -1090.845 where: short stacking energy: -449.943 Base-Backbone interact. energy: -3.251 local terms energy: -490.488222 where: bonds (distance) C4'-P energy: -88.993 bonds (distance) P-C4' energy: -95.685 flat angles C4'-P-C4' energy: -95.287 flat angles P-C4'-P energy: -80.649 tors. eta vs tors. theta energy: -129.875 Dist. restrs. and SS energy: 11.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 565 Temperature: 1.150000 Total energy: -1519.081386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.081386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.583785 (E_RNA) where: Base-Base interactions energy: -1080.218 where: short stacking energy: -413.044 Base-Backbone interact. energy: -3.949 local terms energy: -441.416040 where: bonds (distance) C4'-P energy: -79.167 bonds (distance) P-C4' energy: -97.563 flat angles C4'-P-C4' energy: -91.725 flat angles P-C4'-P energy: -66.507 tors. eta vs tors. theta energy: -106.454 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 565 Temperature: 1.200000 Total energy: -1465.175048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.175048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.992491 (E_RNA) where: Base-Base interactions energy: -1010.484 where: short stacking energy: -416.849 Base-Backbone interact. energy: 2.133 local terms energy: -459.641959 where: bonds (distance) C4'-P energy: -99.894 bonds (distance) P-C4' energy: -81.762 flat angles C4'-P-C4' energy: -106.574 flat angles P-C4'-P energy: -54.506 tors. eta vs tors. theta energy: -116.907 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 565 Temperature: 1.250000 Total energy: -1354.673250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.673250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.960888 (E_RNA) where: Base-Base interactions energy: -936.819 where: short stacking energy: -379.975 Base-Backbone interact. energy: -1.416 local terms energy: -427.726245 where: bonds (distance) C4'-P energy: -70.656 bonds (distance) P-C4' energy: -100.839 flat angles C4'-P-C4' energy: -92.780 flat angles P-C4'-P energy: -67.605 tors. eta vs tors. theta energy: -95.846 Dist. restrs. and SS energy: 11.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 565 Temperature: 1.300000 Total energy: -1264.997374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.997374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.397987 (E_RNA) where: Base-Base interactions energy: -886.668 where: short stacking energy: -378.824 Base-Backbone interact. energy: 0.223 local terms energy: -386.952807 where: bonds (distance) C4'-P energy: -79.297 bonds (distance) P-C4' energy: -80.132 flat angles C4'-P-C4' energy: -91.793 flat angles P-C4'-P energy: -50.249 tors. eta vs tors. theta energy: -85.482 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 565 Temperature: 1.350000 Total energy: -1252.134884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.134884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.660238 (E_RNA) where: Base-Base interactions energy: -872.882 where: short stacking energy: -346.352 Base-Backbone interact. energy: 8.490 local terms energy: -394.267854 where: bonds (distance) C4'-P energy: -78.456 bonds (distance) P-C4' energy: -81.412 flat angles C4'-P-C4' energy: -99.149 flat angles P-C4'-P energy: -54.775 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 566 Temperature: 0.900000 Total energy: -1863.951100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.951100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.796909 (E_RNA) where: Base-Base interactions energy: -1310.210 where: short stacking energy: -541.481 Base-Backbone interact. energy: 1.030 local terms energy: -562.617491 where: bonds (distance) C4'-P energy: -88.416 bonds (distance) P-C4' energy: -106.331 flat angles C4'-P-C4' energy: -121.924 flat angles P-C4'-P energy: -80.414 tors. eta vs tors. theta energy: -165.532 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 566 Temperature: 0.950000 Total energy: -1778.388588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.388588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.987064 (E_RNA) where: Base-Base interactions energy: -1215.144 where: short stacking energy: -542.506 Base-Backbone interact. energy: -2.624 local terms energy: -562.219717 where: bonds (distance) C4'-P energy: -100.935 bonds (distance) P-C4' energy: -103.637 flat angles C4'-P-C4' energy: -116.183 flat angles P-C4'-P energy: -78.687 tors. eta vs tors. theta energy: -162.778 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 566 Temperature: 1.000000 Total energy: -1747.820258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.820258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.213902 (E_RNA) where: Base-Base interactions energy: -1210.047 where: short stacking energy: -505.246 Base-Backbone interact. energy: 1.336 local terms energy: -540.503577 where: bonds (distance) C4'-P energy: -108.009 bonds (distance) P-C4' energy: -105.885 flat angles C4'-P-C4' energy: -111.935 flat angles P-C4'-P energy: -71.707 tors. eta vs tors. theta energy: -142.968 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 566 Temperature: 1.050000 Total energy: -1680.779122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.779122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.548596 (E_RNA) where: Base-Base interactions energy: -1144.483 where: short stacking energy: -500.439 Base-Backbone interact. energy: -3.588 local terms energy: -535.477604 where: bonds (distance) C4'-P energy: -92.115 bonds (distance) P-C4' energy: -110.642 flat angles C4'-P-C4' energy: -114.347 flat angles P-C4'-P energy: -75.889 tors. eta vs tors. theta energy: -142.484 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 566 Temperature: 1.100000 Total energy: -1579.505858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.505858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.995885 (E_RNA) where: Base-Base interactions energy: -1083.042 where: short stacking energy: -444.889 Base-Backbone interact. energy: 3.590 local terms energy: -502.543257 where: bonds (distance) C4'-P energy: -96.077 bonds (distance) P-C4' energy: -101.998 flat angles C4'-P-C4' energy: -115.687 flat angles P-C4'-P energy: -64.931 tors. eta vs tors. theta energy: -123.851 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 566 Temperature: 1.150000 Total energy: -1551.136514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.136514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.160649 (E_RNA) where: Base-Base interactions energy: -1068.790 where: short stacking energy: -439.422 Base-Backbone interact. energy: -1.899 local terms energy: -487.471452 where: bonds (distance) C4'-P energy: -96.369 bonds (distance) P-C4' energy: -97.477 flat angles C4'-P-C4' energy: -98.543 flat angles P-C4'-P energy: -73.361 tors. eta vs tors. theta energy: -121.721 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 566 Temperature: 1.200000 Total energy: -1443.846596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.846596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.106294 (E_RNA) where: Base-Base interactions energy: -998.856 where: short stacking energy: -408.585 Base-Backbone interact. energy: -1.256 local terms energy: -445.994854 where: bonds (distance) C4'-P energy: -79.493 bonds (distance) P-C4' energy: -91.696 flat angles C4'-P-C4' energy: -91.597 flat angles P-C4'-P energy: -65.276 tors. eta vs tors. theta energy: -117.932 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 566 Temperature: 1.250000 Total energy: -1366.574972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.574972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.796958 (E_RNA) where: Base-Base interactions energy: -937.695 where: short stacking energy: -380.207 Base-Backbone interact. energy: -3.229 local terms energy: -426.872601 where: bonds (distance) C4'-P energy: -86.058 bonds (distance) P-C4' energy: -89.646 flat angles C4'-P-C4' energy: -105.946 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -98.574 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 566 Temperature: 1.300000 Total energy: -1283.420837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.420837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.135224 (E_RNA) where: Base-Base interactions energy: -917.858 where: short stacking energy: -353.992 Base-Backbone interact. energy: 1.215 local terms energy: -378.492134 where: bonds (distance) C4'-P energy: -69.875 bonds (distance) P-C4' energy: -89.922 flat angles C4'-P-C4' energy: -86.653 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -84.059 Dist. restrs. and SS energy: 11.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 566 Temperature: 1.350000 Total energy: -1224.068420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.068420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.245828 (E_RNA) where: Base-Base interactions energy: -835.224 where: short stacking energy: -339.372 Base-Backbone interact. energy: -0.458 local terms energy: -396.563510 where: bonds (distance) C4'-P energy: -82.697 bonds (distance) P-C4' energy: -75.888 flat angles C4'-P-C4' energy: -92.405 flat angles P-C4'-P energy: -60.149 tors. eta vs tors. theta energy: -85.424 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 567 Temperature: 0.900000 Total energy: -1846.851762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.851762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.379910 (E_RNA) where: Base-Base interactions energy: -1281.047 where: short stacking energy: -559.620 Base-Backbone interact. energy: -2.395 local terms energy: -571.937175 where: bonds (distance) C4'-P energy: -97.537 bonds (distance) P-C4' energy: -107.913 flat angles C4'-P-C4' energy: -120.273 flat angles P-C4'-P energy: -80.938 tors. eta vs tors. theta energy: -165.275 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 567 Temperature: 0.950000 Total energy: -1783.967721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.967721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.952734 (E_RNA) where: Base-Base interactions energy: -1232.641 where: short stacking energy: -515.791 Base-Backbone interact. energy: -4.170 local terms energy: -548.142116 where: bonds (distance) C4'-P energy: -89.306 bonds (distance) P-C4' energy: -109.079 flat angles C4'-P-C4' energy: -115.681 flat angles P-C4'-P energy: -79.699 tors. eta vs tors. theta energy: -154.376 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 567 Temperature: 1.000000 Total energy: -1726.479971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.479971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.171401 (E_RNA) where: Base-Base interactions energy: -1208.326 where: short stacking energy: -495.421 Base-Backbone interact. energy: -1.599 local terms energy: -518.246957 where: bonds (distance) C4'-P energy: -78.991 bonds (distance) P-C4' energy: -104.605 flat angles C4'-P-C4' energy: -114.480 flat angles P-C4'-P energy: -76.721 tors. eta vs tors. theta energy: -143.449 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 567 Temperature: 1.050000 Total energy: -1619.882794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.882794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.511401 (E_RNA) where: Base-Base interactions energy: -1140.864 where: short stacking energy: -442.272 Base-Backbone interact. energy: -2.890 local terms energy: -477.756511 where: bonds (distance) C4'-P energy: -71.179 bonds (distance) P-C4' energy: -100.767 flat angles C4'-P-C4' energy: -103.866 flat angles P-C4'-P energy: -72.136 tors. eta vs tors. theta energy: -129.808 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 567 Temperature: 1.100000 Total energy: -1600.989927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.989927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.796771 (E_RNA) where: Base-Base interactions energy: -1088.058 where: short stacking energy: -468.526 Base-Backbone interact. energy: -0.927 local terms energy: -513.812434 where: bonds (distance) C4'-P energy: -87.137 bonds (distance) P-C4' energy: -109.825 flat angles C4'-P-C4' energy: -106.537 flat angles P-C4'-P energy: -77.211 tors. eta vs tors. theta energy: -133.104 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 567 Temperature: 1.150000 Total energy: -1521.288116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.288116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.286748 (E_RNA) where: Base-Base interactions energy: -1061.066 where: short stacking energy: -443.916 Base-Backbone interact. energy: -3.505 local terms energy: -463.715680 where: bonds (distance) C4'-P energy: -94.774 bonds (distance) P-C4' energy: -95.071 flat angles C4'-P-C4' energy: -102.653 flat angles P-C4'-P energy: -51.745 tors. eta vs tors. theta energy: -119.473 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 567 Temperature: 1.200000 Total energy: -1380.317540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.317540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.481737 (E_RNA) where: Base-Base interactions energy: -952.916 where: short stacking energy: -373.665 Base-Backbone interact. energy: -1.123 local terms energy: -435.442715 where: bonds (distance) C4'-P energy: -88.677 bonds (distance) P-C4' energy: -90.526 flat angles C4'-P-C4' energy: -99.256 flat angles P-C4'-P energy: -69.882 tors. eta vs tors. theta energy: -87.101 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 567 Temperature: 1.250000 Total energy: -1350.520271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.520271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.058866 (E_RNA) where: Base-Base interactions energy: -946.530 where: short stacking energy: -376.108 Base-Backbone interact. energy: -2.564 local terms energy: -405.964719 where: bonds (distance) C4'-P energy: -82.070 bonds (distance) P-C4' energy: -73.696 flat angles C4'-P-C4' energy: -89.490 flat angles P-C4'-P energy: -55.508 tors. eta vs tors. theta energy: -105.202 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 567 Temperature: 1.300000 Total energy: -1307.103313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.103313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.495683 (E_RNA) where: Base-Base interactions energy: -915.682 where: short stacking energy: -372.083 Base-Backbone interact. energy: -0.404 local terms energy: -393.409354 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -89.180 flat angles C4'-P-C4' energy: -82.607 flat angles P-C4'-P energy: -59.580 tors. eta vs tors. theta energy: -100.524 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 567 Temperature: 1.350000 Total energy: -1224.297444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.297444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.892520 (E_RNA) where: Base-Base interactions energy: -862.520 where: short stacking energy: -349.191 Base-Backbone interact. energy: 3.415 local terms energy: -373.787453 where: bonds (distance) C4'-P energy: -76.068 bonds (distance) P-C4' energy: -65.166 flat angles C4'-P-C4' energy: -80.821 flat angles P-C4'-P energy: -65.551 tors. eta vs tors. theta energy: -86.181 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 568 Temperature: 0.900000 Total energy: -1860.065583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.065583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.484831 (E_RNA) where: Base-Base interactions energy: -1278.673 where: short stacking energy: -565.238 Base-Backbone interact. energy: -2.106 local terms energy: -586.706428 where: bonds (distance) C4'-P energy: -105.091 bonds (distance) P-C4' energy: -106.365 flat angles C4'-P-C4' energy: -117.603 flat angles P-C4'-P energy: -87.693 tors. eta vs tors. theta energy: -169.954 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 568 Temperature: 0.950000 Total energy: -1781.505285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.505285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.205872 (E_RNA) where: Base-Base interactions energy: -1230.614 where: short stacking energy: -536.734 Base-Backbone interact. energy: 0.283 local terms energy: -556.874713 where: bonds (distance) C4'-P energy: -98.039 bonds (distance) P-C4' energy: -90.799 flat angles C4'-P-C4' energy: -123.006 flat angles P-C4'-P energy: -81.176 tors. eta vs tors. theta energy: -163.855 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 568 Temperature: 1.000000 Total energy: -1736.715985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.715985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.645634 (E_RNA) where: Base-Base interactions energy: -1199.543 where: short stacking energy: -520.793 Base-Backbone interact. energy: 1.745 local terms energy: -539.848108 where: bonds (distance) C4'-P energy: -98.929 bonds (distance) P-C4' energy: -96.686 flat angles C4'-P-C4' energy: -116.006 flat angles P-C4'-P energy: -83.340 tors. eta vs tors. theta energy: -144.887 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 568 Temperature: 1.050000 Total energy: -1624.809048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.809048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.490627 (E_RNA) where: Base-Base interactions energy: -1131.213 where: short stacking energy: -473.744 Base-Backbone interact. energy: 2.376 local terms energy: -497.652931 where: bonds (distance) C4'-P energy: -88.621 bonds (distance) P-C4' energy: -99.023 flat angles C4'-P-C4' energy: -110.854 flat angles P-C4'-P energy: -66.146 tors. eta vs tors. theta energy: -133.009 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 568 Temperature: 1.100000 Total energy: -1583.024644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.024644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.960791 (E_RNA) where: Base-Base interactions energy: -1094.450 where: short stacking energy: -464.340 Base-Backbone interact. energy: -3.178 local terms energy: -486.332889 where: bonds (distance) C4'-P energy: -83.748 bonds (distance) P-C4' energy: -102.878 flat angles C4'-P-C4' energy: -97.830 flat angles P-C4'-P energy: -80.642 tors. eta vs tors. theta energy: -121.235 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 568 Temperature: 1.150000 Total energy: -1509.670432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.670432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.174677 (E_RNA) where: Base-Base interactions energy: -1046.626 where: short stacking energy: -439.501 Base-Backbone interact. energy: 0.639 local terms energy: -474.187855 where: bonds (distance) C4'-P energy: -87.552 bonds (distance) P-C4' energy: -90.680 flat angles C4'-P-C4' energy: -113.656 flat angles P-C4'-P energy: -68.705 tors. eta vs tors. theta energy: -113.594 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 568 Temperature: 1.200000 Total energy: -1416.988293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.988293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.246298 (E_RNA) where: Base-Base interactions energy: -983.411 where: short stacking energy: -400.666 Base-Backbone interact. energy: -1.019 local terms energy: -436.816406 where: bonds (distance) C4'-P energy: -82.945 bonds (distance) P-C4' energy: -98.259 flat angles C4'-P-C4' energy: -98.946 flat angles P-C4'-P energy: -46.638 tors. eta vs tors. theta energy: -110.028 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 568 Temperature: 1.250000 Total energy: -1429.178625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.178625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.845787 (E_RNA) where: Base-Base interactions energy: -1024.263 where: short stacking energy: -407.039 Base-Backbone interact. energy: 0.034 local terms energy: -407.616564 where: bonds (distance) C4'-P energy: -64.822 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -95.490 flat angles P-C4'-P energy: -61.119 tors. eta vs tors. theta energy: -122.559 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 568 Temperature: 1.300000 Total energy: -1267.727279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.727279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.217576 (E_RNA) where: Base-Base interactions energy: -879.268 where: short stacking energy: -340.993 Base-Backbone interact. energy: -1.520 local terms energy: -390.429348 where: bonds (distance) C4'-P energy: -85.527 bonds (distance) P-C4' energy: -88.522 flat angles C4'-P-C4' energy: -100.976 flat angles P-C4'-P energy: -47.471 tors. eta vs tors. theta energy: -67.934 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 568 Temperature: 1.350000 Total energy: -1170.882974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.882974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.257792 (E_RNA) where: Base-Base interactions energy: -842.247 where: short stacking energy: -328.715 Base-Backbone interact. energy: 1.887 local terms energy: -346.897020 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -78.292 flat angles P-C4'-P energy: -51.507 tors. eta vs tors. theta energy: -89.644 Dist. restrs. and SS energy: 16.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 569 Temperature: 0.900000 Total energy: -1887.232463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.232463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.779673 (E_RNA) where: Base-Base interactions energy: -1310.567 where: short stacking energy: -582.896 Base-Backbone interact. energy: -0.105 local terms energy: -584.108190 where: bonds (distance) C4'-P energy: -95.944 bonds (distance) P-C4' energy: -109.146 flat angles C4'-P-C4' energy: -122.789 flat angles P-C4'-P energy: -85.108 tors. eta vs tors. theta energy: -171.121 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 569 Temperature: 0.950000 Total energy: -1809.739052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.739052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.265592 (E_RNA) where: Base-Base interactions energy: -1270.593 where: short stacking energy: -512.282 Base-Backbone interact. energy: 3.965 local terms energy: -544.637600 where: bonds (distance) C4'-P energy: -98.815 bonds (distance) P-C4' energy: -110.840 flat angles C4'-P-C4' energy: -111.468 flat angles P-C4'-P energy: -82.433 tors. eta vs tors. theta energy: -141.083 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 569 Temperature: 1.000000 Total energy: -1750.492999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.492999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.979897 (E_RNA) where: Base-Base interactions energy: -1203.911 where: short stacking energy: -511.688 Base-Backbone interact. energy: -2.310 local terms energy: -546.758743 where: bonds (distance) C4'-P energy: -101.008 bonds (distance) P-C4' energy: -97.968 flat angles C4'-P-C4' energy: -114.943 flat angles P-C4'-P energy: -79.766 tors. eta vs tors. theta energy: -153.074 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 569 Temperature: 1.050000 Total energy: -1665.785073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.785073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.186861 (E_RNA) where: Base-Base interactions energy: -1166.108 where: short stacking energy: -493.496 Base-Backbone interact. energy: 0.971 local terms energy: -502.049039 where: bonds (distance) C4'-P energy: -81.336 bonds (distance) P-C4' energy: -93.207 flat angles C4'-P-C4' energy: -112.611 flat angles P-C4'-P energy: -72.357 tors. eta vs tors. theta energy: -142.538 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 569 Temperature: 1.100000 Total energy: -1596.231273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.231273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.156308 (E_RNA) where: Base-Base interactions energy: -1098.648 where: short stacking energy: -443.811 Base-Backbone interact. energy: 0.020 local terms energy: -499.528534 where: bonds (distance) C4'-P energy: -89.809 bonds (distance) P-C4' energy: -88.667 flat angles C4'-P-C4' energy: -112.969 flat angles P-C4'-P energy: -74.694 tors. eta vs tors. theta energy: -133.390 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 569 Temperature: 1.150000 Total energy: -1578.688617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.688617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.504034 (E_RNA) where: Base-Base interactions energy: -1095.295 where: short stacking energy: -448.838 Base-Backbone interact. energy: -3.032 local terms energy: -490.177096 where: bonds (distance) C4'-P energy: -86.313 bonds (distance) P-C4' energy: -99.544 flat angles C4'-P-C4' energy: -110.710 flat angles P-C4'-P energy: -62.540 tors. eta vs tors. theta energy: -131.070 Dist. restrs. and SS energy: 9.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 569 Temperature: 1.200000 Total energy: -1364.094548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.094548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.109457 (E_RNA) where: Base-Base interactions energy: -949.172 where: short stacking energy: -399.444 Base-Backbone interact. energy: -0.735 local terms energy: -425.202134 where: bonds (distance) C4'-P energy: -90.327 bonds (distance) P-C4' energy: -92.159 flat angles C4'-P-C4' energy: -90.585 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -103.351 Dist. restrs. and SS energy: 11.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 569 Temperature: 1.250000 Total energy: -1393.904326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.904326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.447450 (E_RNA) where: Base-Base interactions energy: -976.171 where: short stacking energy: -382.580 Base-Backbone interact. energy: 0.561 local terms energy: -421.837177 where: bonds (distance) C4'-P energy: -80.768 bonds (distance) P-C4' energy: -86.277 flat angles C4'-P-C4' energy: -100.157 flat angles P-C4'-P energy: -59.798 tors. eta vs tors. theta energy: -94.837 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 569 Temperature: 1.300000 Total energy: -1315.110753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.110753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.512089 (E_RNA) where: Base-Base interactions energy: -928.471 where: short stacking energy: -364.061 Base-Backbone interact. energy: 2.678 local terms energy: -395.718739 where: bonds (distance) C4'-P energy: -90.260 bonds (distance) P-C4' energy: -84.891 flat angles C4'-P-C4' energy: -85.788 flat angles P-C4'-P energy: -57.388 tors. eta vs tors. theta energy: -77.390 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 569 Temperature: 1.350000 Total energy: -1160.829252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.829252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.272097 (E_RNA) where: Base-Base interactions energy: -877.632 where: short stacking energy: -312.137 Base-Backbone interact. energy: 5.464 local terms energy: -292.103399 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -80.919 flat angles C4'-P-C4' energy: -67.352 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -66.846 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 570 Temperature: 0.900000 Total energy: -1865.516179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.516179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.668399 (E_RNA) where: Base-Base interactions energy: -1292.763 where: short stacking energy: -560.483 Base-Backbone interact. energy: -2.902 local terms energy: -577.003828 where: bonds (distance) C4'-P energy: -100.900 bonds (distance) P-C4' energy: -104.743 flat angles C4'-P-C4' energy: -117.034 flat angles P-C4'-P energy: -82.145 tors. eta vs tors. theta energy: -172.181 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 570 Temperature: 0.950000 Total energy: -1812.854095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.854095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.686866 (E_RNA) where: Base-Base interactions energy: -1295.164 where: short stacking energy: -508.910 Base-Backbone interact. energy: 2.781 local terms energy: -521.303793 where: bonds (distance) C4'-P energy: -81.870 bonds (distance) P-C4' energy: -101.655 flat angles C4'-P-C4' energy: -115.531 flat angles P-C4'-P energy: -80.192 tors. eta vs tors. theta energy: -142.057 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 570 Temperature: 1.000000 Total energy: -1765.836920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.836920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.893183 (E_RNA) where: Base-Base interactions energy: -1205.617 where: short stacking energy: -523.981 Base-Backbone interact. energy: -1.436 local terms energy: -560.840534 where: bonds (distance) C4'-P energy: -106.635 bonds (distance) P-C4' energy: -106.356 flat angles C4'-P-C4' energy: -110.459 flat angles P-C4'-P energy: -76.552 tors. eta vs tors. theta energy: -160.839 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 570 Temperature: 1.050000 Total energy: -1672.979316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.979316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.990710 (E_RNA) where: Base-Base interactions energy: -1154.483 where: short stacking energy: -479.318 Base-Backbone interact. energy: 0.197 local terms energy: -519.704688 where: bonds (distance) C4'-P energy: -81.839 bonds (distance) P-C4' energy: -105.418 flat angles C4'-P-C4' energy: -109.668 flat angles P-C4'-P energy: -80.083 tors. eta vs tors. theta energy: -142.696 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 570 Temperature: 1.100000 Total energy: -1605.026680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.026680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.626008 (E_RNA) where: Base-Base interactions energy: -1106.603 where: short stacking energy: -455.780 Base-Backbone interact. energy: 0.031 local terms energy: -500.053921 where: bonds (distance) C4'-P energy: -96.850 bonds (distance) P-C4' energy: -93.893 flat angles C4'-P-C4' energy: -107.248 flat angles P-C4'-P energy: -68.640 tors. eta vs tors. theta energy: -133.424 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 570 Temperature: 1.150000 Total energy: -1537.195911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.195911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.164098 (E_RNA) where: Base-Base interactions energy: -1058.192 where: short stacking energy: -435.076 Base-Backbone interact. energy: 5.116 local terms energy: -491.087894 where: bonds (distance) C4'-P energy: -87.304 bonds (distance) P-C4' energy: -94.398 flat angles C4'-P-C4' energy: -112.058 flat angles P-C4'-P energy: -74.908 tors. eta vs tors. theta energy: -122.419 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 570 Temperature: 1.200000 Total energy: -1431.364437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.364437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.099486 (E_RNA) where: Base-Base interactions energy: -993.169 where: short stacking energy: -409.906 Base-Backbone interact. energy: 0.816 local terms energy: -442.746365 where: bonds (distance) C4'-P energy: -80.160 bonds (distance) P-C4' energy: -95.204 flat angles C4'-P-C4' energy: -95.233 flat angles P-C4'-P energy: -58.769 tors. eta vs tors. theta energy: -113.380 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 570 Temperature: 1.250000 Total energy: -1355.837486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.837486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.370097 (E_RNA) where: Base-Base interactions energy: -949.334 where: short stacking energy: -393.775 Base-Backbone interact. energy: -0.841 local terms energy: -411.195240 where: bonds (distance) C4'-P energy: -75.887 bonds (distance) P-C4' energy: -96.895 flat angles C4'-P-C4' energy: -79.494 flat angles P-C4'-P energy: -53.506 tors. eta vs tors. theta energy: -105.414 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 570 Temperature: 1.300000 Total energy: -1374.091657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.091657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.550910 (E_RNA) where: Base-Base interactions energy: -952.539 where: short stacking energy: -394.276 Base-Backbone interact. energy: 0.674 local terms energy: -430.686156 where: bonds (distance) C4'-P energy: -74.774 bonds (distance) P-C4' energy: -84.597 flat angles C4'-P-C4' energy: -96.806 flat angles P-C4'-P energy: -71.221 tors. eta vs tors. theta energy: -103.289 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 570 Temperature: 1.350000 Total energy: -1194.790841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.790841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.605177 (E_RNA) where: Base-Base interactions energy: -807.894 where: short stacking energy: -329.897 Base-Backbone interact. energy: -1.372 local terms energy: -392.339539 where: bonds (distance) C4'-P energy: -92.097 bonds (distance) P-C4' energy: -71.832 flat angles C4'-P-C4' energy: -89.528 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -84.269 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 571 Temperature: 0.900000 Total energy: -1879.424834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.424834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.605656 (E_RNA) where: Base-Base interactions energy: -1291.949 where: short stacking energy: -564.974 Base-Backbone interact. energy: -0.940 local terms energy: -594.716477 where: bonds (distance) C4'-P energy: -104.704 bonds (distance) P-C4' energy: -101.194 flat angles C4'-P-C4' energy: -129.666 flat angles P-C4'-P energy: -92.800 tors. eta vs tors. theta energy: -166.353 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 571 Temperature: 0.950000 Total energy: -1815.625597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.625597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.753949 (E_RNA) where: Base-Base interactions energy: -1264.006 where: short stacking energy: -510.352 Base-Backbone interact. energy: 3.625 local terms energy: -556.373719 where: bonds (distance) C4'-P energy: -94.461 bonds (distance) P-C4' energy: -111.651 flat angles C4'-P-C4' energy: -120.800 flat angles P-C4'-P energy: -74.494 tors. eta vs tors. theta energy: -154.968 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 571 Temperature: 1.000000 Total energy: -1758.900814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.900814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.772520 (E_RNA) where: Base-Base interactions energy: -1208.764 where: short stacking energy: -515.234 Base-Backbone interact. energy: -2.082 local terms energy: -548.926774 where: bonds (distance) C4'-P energy: -94.001 bonds (distance) P-C4' energy: -90.558 flat angles C4'-P-C4' energy: -121.622 flat angles P-C4'-P energy: -78.766 tors. eta vs tors. theta energy: -163.980 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 571 Temperature: 1.050000 Total energy: -1680.873698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.873698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.077277 (E_RNA) where: Base-Base interactions energy: -1136.369 where: short stacking energy: -476.035 Base-Backbone interact. energy: -1.635 local terms energy: -545.072681 where: bonds (distance) C4'-P energy: -95.769 bonds (distance) P-C4' energy: -106.437 flat angles C4'-P-C4' energy: -115.419 flat angles P-C4'-P energy: -87.929 tors. eta vs tors. theta energy: -139.519 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 571 Temperature: 1.100000 Total energy: -1576.432290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.432290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.882120 (E_RNA) where: Base-Base interactions energy: -1099.197 where: short stacking energy: -459.269 Base-Backbone interact. energy: -1.059 local terms energy: -482.626194 where: bonds (distance) C4'-P energy: -87.086 bonds (distance) P-C4' energy: -95.670 flat angles C4'-P-C4' energy: -106.826 flat angles P-C4'-P energy: -66.080 tors. eta vs tors. theta energy: -126.964 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 571 Temperature: 1.150000 Total energy: -1506.124691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.124691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.165221 (E_RNA) where: Base-Base interactions energy: -1039.076 where: short stacking energy: -462.398 Base-Backbone interact. energy: -1.159 local terms energy: -475.930191 where: bonds (distance) C4'-P energy: -80.563 bonds (distance) P-C4' energy: -93.497 flat angles C4'-P-C4' energy: -107.218 flat angles P-C4'-P energy: -64.122 tors. eta vs tors. theta energy: -130.529 Dist. restrs. and SS energy: 10.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 571 Temperature: 1.200000 Total energy: -1448.516867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.516867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.836337 (E_RNA) where: Base-Base interactions energy: -984.947 where: short stacking energy: -413.586 Base-Backbone interact. energy: -1.225 local terms energy: -464.664192 where: bonds (distance) C4'-P energy: -98.495 bonds (distance) P-C4' energy: -92.751 flat angles C4'-P-C4' energy: -95.915 flat angles P-C4'-P energy: -52.611 tors. eta vs tors. theta energy: -124.893 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 571 Temperature: 1.250000 Total energy: -1374.235934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.235934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.351267 (E_RNA) where: Base-Base interactions energy: -954.792 where: short stacking energy: -388.283 Base-Backbone interact. energy: -2.461 local terms energy: -422.098678 where: bonds (distance) C4'-P energy: -85.092 bonds (distance) P-C4' energy: -79.297 flat angles C4'-P-C4' energy: -93.556 flat angles P-C4'-P energy: -61.519 tors. eta vs tors. theta energy: -102.634 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 571 Temperature: 1.300000 Total energy: -1323.134617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.134617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.854402 (E_RNA) where: Base-Base interactions energy: -919.907 where: short stacking energy: -366.087 Base-Backbone interact. energy: -1.148 local terms energy: -404.799754 where: bonds (distance) C4'-P energy: -84.156 bonds (distance) P-C4' energy: -82.365 flat angles C4'-P-C4' energy: -81.754 flat angles P-C4'-P energy: -67.544 tors. eta vs tors. theta energy: -88.981 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 571 Temperature: 1.350000 Total energy: -1194.913534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.913534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.257359 (E_RNA) where: Base-Base interactions energy: -827.787 where: short stacking energy: -322.939 Base-Backbone interact. energy: 0.310 local terms energy: -374.780039 where: bonds (distance) C4'-P energy: -85.085 bonds (distance) P-C4' energy: -80.474 flat angles C4'-P-C4' energy: -85.641 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -78.186 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 572 Temperature: 0.900000 Total energy: -1872.350284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.350284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.631911 (E_RNA) where: Base-Base interactions energy: -1283.068 where: short stacking energy: -541.386 Base-Backbone interact. energy: -2.058 local terms energy: -594.505566 where: bonds (distance) C4'-P energy: -107.576 bonds (distance) P-C4' energy: -104.480 flat angles C4'-P-C4' energy: -121.062 flat angles P-C4'-P energy: -91.645 tors. eta vs tors. theta energy: -169.742 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 572 Temperature: 0.950000 Total energy: -1829.455045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.455045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.237232 (E_RNA) where: Base-Base interactions energy: -1270.677 where: short stacking energy: -524.193 Base-Backbone interact. energy: -1.881 local terms energy: -558.678347 where: bonds (distance) C4'-P energy: -108.646 bonds (distance) P-C4' energy: -107.416 flat angles C4'-P-C4' energy: -112.373 flat angles P-C4'-P energy: -77.572 tors. eta vs tors. theta energy: -152.671 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 572 Temperature: 1.000000 Total energy: -1735.024509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.024509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.408534 (E_RNA) where: Base-Base interactions energy: -1212.865 where: short stacking energy: -506.515 Base-Backbone interact. energy: -2.774 local terms energy: -520.769179 where: bonds (distance) C4'-P energy: -87.325 bonds (distance) P-C4' energy: -100.523 flat angles C4'-P-C4' energy: -112.047 flat angles P-C4'-P energy: -72.286 tors. eta vs tors. theta energy: -148.588 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 572 Temperature: 1.050000 Total energy: -1734.884118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.884118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.884629 (E_RNA) where: Base-Base interactions energy: -1207.871 where: short stacking energy: -519.977 Base-Backbone interact. energy: 0.158 local terms energy: -530.171783 where: bonds (distance) C4'-P energy: -92.968 bonds (distance) P-C4' energy: -96.641 flat angles C4'-P-C4' energy: -106.194 flat angles P-C4'-P energy: -80.527 tors. eta vs tors. theta energy: -153.843 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 572 Temperature: 1.100000 Total energy: -1549.643080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.643080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.855704 (E_RNA) where: Base-Base interactions energy: -1076.037 where: short stacking energy: -427.704 Base-Backbone interact. energy: -2.095 local terms energy: -475.723767 where: bonds (distance) C4'-P energy: -83.560 bonds (distance) P-C4' energy: -98.082 flat angles C4'-P-C4' energy: -97.379 flat angles P-C4'-P energy: -69.239 tors. eta vs tors. theta energy: -127.464 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 572 Temperature: 1.150000 Total energy: -1524.552514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.552514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.282727 (E_RNA) where: Base-Base interactions energy: -1048.708 where: short stacking energy: -451.759 Base-Backbone interact. energy: -2.340 local terms energy: -486.234656 where: bonds (distance) C4'-P energy: -100.317 bonds (distance) P-C4' energy: -69.908 flat angles C4'-P-C4' energy: -112.871 flat angles P-C4'-P energy: -78.346 tors. eta vs tors. theta energy: -124.793 Dist. restrs. and SS energy: 12.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 572 Temperature: 1.200000 Total energy: -1433.690958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.690958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.069343 (E_RNA) where: Base-Base interactions energy: -979.439 where: short stacking energy: -405.253 Base-Backbone interact. energy: 1.365 local terms energy: -457.995765 where: bonds (distance) C4'-P energy: -84.389 bonds (distance) P-C4' energy: -89.737 flat angles C4'-P-C4' energy: -101.347 flat angles P-C4'-P energy: -59.267 tors. eta vs tors. theta energy: -123.256 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 572 Temperature: 1.250000 Total energy: -1366.453092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.453092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.508746 (E_RNA) where: Base-Base interactions energy: -963.840 where: short stacking energy: -386.700 Base-Backbone interact. energy: -0.971 local terms energy: -408.698283 where: bonds (distance) C4'-P energy: -72.814 bonds (distance) P-C4' energy: -87.643 flat angles C4'-P-C4' energy: -90.367 flat angles P-C4'-P energy: -49.313 tors. eta vs tors. theta energy: -108.561 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 572 Temperature: 1.300000 Total energy: -1344.463097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.463097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.110132 (E_RNA) where: Base-Base interactions energy: -939.625 where: short stacking energy: -377.184 Base-Backbone interact. energy: 0.509 local terms energy: -409.994448 where: bonds (distance) C4'-P energy: -95.235 bonds (distance) P-C4' energy: -92.938 flat angles C4'-P-C4' energy: -77.651 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -105.599 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 572 Temperature: 1.350000 Total energy: -1156.270061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.270061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.381395 (E_RNA) where: Base-Base interactions energy: -786.901 where: short stacking energy: -305.743 Base-Backbone interact. energy: -4.923 local terms energy: -376.557549 where: bonds (distance) C4'-P energy: -80.678 bonds (distance) P-C4' energy: -94.325 flat angles C4'-P-C4' energy: -86.284 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -70.118 Dist. restrs. and SS energy: 12.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 573 Temperature: 0.900000 Total energy: -1860.416613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.416613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.335196 (E_RNA) where: Base-Base interactions energy: -1308.557 where: short stacking energy: -557.951 Base-Backbone interact. energy: -2.710 local terms energy: -556.067650 where: bonds (distance) C4'-P energy: -94.212 bonds (distance) P-C4' energy: -92.661 flat angles C4'-P-C4' energy: -121.738 flat angles P-C4'-P energy: -84.891 tors. eta vs tors. theta energy: -162.566 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 573 Temperature: 0.950000 Total energy: -1820.353300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.353300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.029094 (E_RNA) where: Base-Base interactions energy: -1282.721 where: short stacking energy: -524.369 Base-Backbone interact. energy: -0.578 local terms energy: -537.729988 where: bonds (distance) C4'-P energy: -93.733 bonds (distance) P-C4' energy: -112.471 flat angles C4'-P-C4' energy: -114.426 flat angles P-C4'-P energy: -67.587 tors. eta vs tors. theta energy: -149.513 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 573 Temperature: 1.000000 Total energy: -1739.421123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.421123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.300874 (E_RNA) where: Base-Base interactions energy: -1193.868 where: short stacking energy: -526.617 Base-Backbone interact. energy: 1.089 local terms energy: -548.522302 where: bonds (distance) C4'-P energy: -90.628 bonds (distance) P-C4' energy: -104.285 flat angles C4'-P-C4' energy: -113.423 flat angles P-C4'-P energy: -76.936 tors. eta vs tors. theta energy: -163.251 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 573 Temperature: 1.050000 Total energy: -1705.987796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.987796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.361622 (E_RNA) where: Base-Base interactions energy: -1157.173 where: short stacking energy: -488.902 Base-Backbone interact. energy: -3.112 local terms energy: -547.075750 where: bonds (distance) C4'-P energy: -93.895 bonds (distance) P-C4' energy: -94.912 flat angles C4'-P-C4' energy: -123.511 flat angles P-C4'-P energy: -80.498 tors. eta vs tors. theta energy: -154.260 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 573 Temperature: 1.100000 Total energy: -1563.718805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.718805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.485081 (E_RNA) where: Base-Base interactions energy: -1078.532 where: short stacking energy: -430.225 Base-Backbone interact. energy: 2.207 local terms energy: -489.160146 where: bonds (distance) C4'-P energy: -115.866 bonds (distance) P-C4' energy: -101.331 flat angles C4'-P-C4' energy: -95.640 flat angles P-C4'-P energy: -67.671 tors. eta vs tors. theta energy: -108.652 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 573 Temperature: 1.150000 Total energy: -1529.543493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.543493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.131198 (E_RNA) where: Base-Base interactions energy: -1066.978 where: short stacking energy: -442.971 Base-Backbone interact. energy: 0.429 local terms energy: -470.582417 where: bonds (distance) C4'-P energy: -86.763 bonds (distance) P-C4' energy: -85.721 flat angles C4'-P-C4' energy: -103.602 flat angles P-C4'-P energy: -70.721 tors. eta vs tors. theta energy: -123.776 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 573 Temperature: 1.200000 Total energy: -1418.010095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.010095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.261841 (E_RNA) where: Base-Base interactions energy: -1006.772 where: short stacking energy: -399.331 Base-Backbone interact. energy: -2.956 local terms energy: -410.533278 where: bonds (distance) C4'-P energy: -89.565 bonds (distance) P-C4' energy: -84.884 flat angles C4'-P-C4' energy: -84.663 flat angles P-C4'-P energy: -56.267 tors. eta vs tors. theta energy: -95.154 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 573 Temperature: 1.250000 Total energy: -1360.378795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.378795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.948536 (E_RNA) where: Base-Base interactions energy: -960.634 where: short stacking energy: -384.018 Base-Backbone interact. energy: 3.063 local terms energy: -407.378032 where: bonds (distance) C4'-P energy: -80.804 bonds (distance) P-C4' energy: -98.189 flat angles C4'-P-C4' energy: -70.801 flat angles P-C4'-P energy: -57.799 tors. eta vs tors. theta energy: -99.786 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 573 Temperature: 1.300000 Total energy: -1326.936821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.936821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.850532 (E_RNA) where: Base-Base interactions energy: -941.419 where: short stacking energy: -373.743 Base-Backbone interact. energy: -3.396 local terms energy: -385.035928 where: bonds (distance) C4'-P energy: -80.801 bonds (distance) P-C4' energy: -78.046 flat angles C4'-P-C4' energy: -75.376 flat angles P-C4'-P energy: -56.798 tors. eta vs tors. theta energy: -94.015 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 573 Temperature: 1.350000 Total energy: -1198.323598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.323598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.462860 (E_RNA) where: Base-Base interactions energy: -838.041 where: short stacking energy: -342.931 Base-Backbone interact. energy: 5.067 local terms energy: -369.488718 where: bonds (distance) C4'-P energy: -85.534 bonds (distance) P-C4' energy: -71.322 flat angles C4'-P-C4' energy: -82.099 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -86.036 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 574 Temperature: 0.900000 Total energy: -1878.461669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.461669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.236175 (E_RNA) where: Base-Base interactions energy: -1311.243 where: short stacking energy: -549.003 Base-Backbone interact. energy: -3.216 local terms energy: -566.777331 where: bonds (distance) C4'-P energy: -105.050 bonds (distance) P-C4' energy: -114.606 flat angles C4'-P-C4' energy: -104.045 flat angles P-C4'-P energy: -85.275 tors. eta vs tors. theta energy: -157.800 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 574 Temperature: 0.950000 Total energy: -1823.638935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.638935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.336190 (E_RNA) where: Base-Base interactions energy: -1265.794 where: short stacking energy: -516.395 Base-Backbone interact. energy: -2.743 local terms energy: -562.799515 where: bonds (distance) C4'-P energy: -103.266 bonds (distance) P-C4' energy: -106.199 flat angles C4'-P-C4' energy: -113.825 flat angles P-C4'-P energy: -81.423 tors. eta vs tors. theta energy: -158.086 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 574 Temperature: 1.000000 Total energy: -1706.027366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.027366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.932426 (E_RNA) where: Base-Base interactions energy: -1200.411 where: short stacking energy: -497.598 Base-Backbone interact. energy: -1.572 local terms energy: -504.949442 where: bonds (distance) C4'-P energy: -89.628 bonds (distance) P-C4' energy: -100.863 flat angles C4'-P-C4' energy: -103.542 flat angles P-C4'-P energy: -62.627 tors. eta vs tors. theta energy: -148.290 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 574 Temperature: 1.050000 Total energy: -1690.670184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.670184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.615665 (E_RNA) where: Base-Base interactions energy: -1162.850 where: short stacking energy: -476.484 Base-Backbone interact. energy: -1.119 local terms energy: -527.647530 where: bonds (distance) C4'-P energy: -101.186 bonds (distance) P-C4' energy: -97.319 flat angles C4'-P-C4' energy: -111.530 flat angles P-C4'-P energy: -70.782 tors. eta vs tors. theta energy: -146.831 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 574 Temperature: 1.100000 Total energy: -1599.955795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.955795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.735524 (E_RNA) where: Base-Base interactions energy: -1114.820 where: short stacking energy: -439.789 Base-Backbone interact. energy: 0.982 local terms energy: -487.897233 where: bonds (distance) C4'-P energy: -95.354 bonds (distance) P-C4' energy: -93.752 flat angles C4'-P-C4' energy: -107.546 flat angles P-C4'-P energy: -65.234 tors. eta vs tors. theta energy: -126.011 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 574 Temperature: 1.150000 Total energy: -1571.181467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.181467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.279905 (E_RNA) where: Base-Base interactions energy: -1098.326 where: short stacking energy: -482.639 Base-Backbone interact. energy: -0.555 local terms energy: -481.399024 where: bonds (distance) C4'-P energy: -88.948 bonds (distance) P-C4' energy: -87.614 flat angles C4'-P-C4' energy: -109.897 flat angles P-C4'-P energy: -64.296 tors. eta vs tors. theta energy: -130.644 Dist. restrs. and SS energy: 9.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 574 Temperature: 1.200000 Total energy: -1435.453292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.453292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.815879 (E_RNA) where: Base-Base interactions energy: -1011.701 where: short stacking energy: -400.800 Base-Backbone interact. energy: -0.747 local terms energy: -426.367650 where: bonds (distance) C4'-P energy: -84.639 bonds (distance) P-C4' energy: -93.848 flat angles C4'-P-C4' energy: -94.143 flat angles P-C4'-P energy: -53.447 tors. eta vs tors. theta energy: -100.292 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 574 Temperature: 1.250000 Total energy: -1334.140389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.140389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.460586 (E_RNA) where: Base-Base interactions energy: -939.810 where: short stacking energy: -364.564 Base-Backbone interact. energy: -0.838 local terms energy: -402.812509 where: bonds (distance) C4'-P energy: -90.950 bonds (distance) P-C4' energy: -88.572 flat angles C4'-P-C4' energy: -94.435 flat angles P-C4'-P energy: -50.776 tors. eta vs tors. theta energy: -78.080 Dist. restrs. and SS energy: 9.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 574 Temperature: 1.300000 Total energy: -1227.102753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.102753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.222502 (E_RNA) where: Base-Base interactions energy: -854.863 where: short stacking energy: -343.856 Base-Backbone interact. energy: 0.728 local terms energy: -378.088009 where: bonds (distance) C4'-P energy: -76.376 bonds (distance) P-C4' energy: -88.710 flat angles C4'-P-C4' energy: -88.039 flat angles P-C4'-P energy: -47.989 tors. eta vs tors. theta energy: -76.974 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 574 Temperature: 1.350000 Total energy: -1265.153245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.153245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.367268 (E_RNA) where: Base-Base interactions energy: -871.355 where: short stacking energy: -346.978 Base-Backbone interact. energy: 5.021 local terms energy: -404.033064 where: bonds (distance) C4'-P energy: -78.472 bonds (distance) P-C4' energy: -83.437 flat angles C4'-P-C4' energy: -100.051 flat angles P-C4'-P energy: -63.047 tors. eta vs tors. theta energy: -79.026 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 575 Temperature: 0.900000 Total energy: -1878.519630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.519630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.193126 (E_RNA) where: Base-Base interactions energy: -1310.870 where: short stacking energy: -544.685 Base-Backbone interact. energy: -0.523 local terms energy: -568.799997 where: bonds (distance) C4'-P energy: -96.781 bonds (distance) P-C4' energy: -114.675 flat angles C4'-P-C4' energy: -111.009 flat angles P-C4'-P energy: -85.719 tors. eta vs tors. theta energy: -160.615 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 575 Temperature: 0.950000 Total energy: -1841.608677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.608677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.227783 (E_RNA) where: Base-Base interactions energy: -1298.410 where: short stacking energy: -554.112 Base-Backbone interact. energy: -1.057 local terms energy: -550.760428 where: bonds (distance) C4'-P energy: -96.010 bonds (distance) P-C4' energy: -102.845 flat angles C4'-P-C4' energy: -107.536 flat angles P-C4'-P energy: -89.352 tors. eta vs tors. theta energy: -155.018 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 575 Temperature: 1.000000 Total energy: -1742.662640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.662640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.423848 (E_RNA) where: Base-Base interactions energy: -1209.606 where: short stacking energy: -482.032 Base-Backbone interact. energy: -2.333 local terms energy: -532.485632 where: bonds (distance) C4'-P energy: -104.486 bonds (distance) P-C4' energy: -108.921 flat angles C4'-P-C4' energy: -109.279 flat angles P-C4'-P energy: -69.954 tors. eta vs tors. theta energy: -139.846 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 575 Temperature: 1.050000 Total energy: -1644.440576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.440576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.876723 (E_RNA) where: Base-Base interactions energy: -1137.599 where: short stacking energy: -495.827 Base-Backbone interact. energy: -1.170 local terms energy: -507.107401 where: bonds (distance) C4'-P energy: -87.596 bonds (distance) P-C4' energy: -94.925 flat angles C4'-P-C4' energy: -115.284 flat angles P-C4'-P energy: -64.261 tors. eta vs tors. theta energy: -145.042 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 575 Temperature: 1.100000 Total energy: -1574.336746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.336746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.013691 (E_RNA) where: Base-Base interactions energy: -1097.806 where: short stacking energy: -443.923 Base-Backbone interact. energy: 1.291 local terms energy: -481.499417 where: bonds (distance) C4'-P energy: -83.307 bonds (distance) P-C4' energy: -97.396 flat angles C4'-P-C4' energy: -106.186 flat angles P-C4'-P energy: -70.303 tors. eta vs tors. theta energy: -124.307 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 575 Temperature: 1.150000 Total energy: -1567.385571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.385571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.357871 (E_RNA) where: Base-Base interactions energy: -1107.283 where: short stacking energy: -473.807 Base-Backbone interact. energy: -1.517 local terms energy: -469.558110 where: bonds (distance) C4'-P energy: -76.281 bonds (distance) P-C4' energy: -81.269 flat angles C4'-P-C4' energy: -102.895 flat angles P-C4'-P energy: -73.862 tors. eta vs tors. theta energy: -135.251 Dist. restrs. and SS energy: 10.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 575 Temperature: 1.200000 Total energy: -1451.881788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.881788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.234789 (E_RNA) where: Base-Base interactions energy: -987.990 where: short stacking energy: -398.047 Base-Backbone interact. energy: 0.632 local terms energy: -466.876672 where: bonds (distance) C4'-P energy: -97.439 bonds (distance) P-C4' energy: -93.413 flat angles C4'-P-C4' energy: -105.707 flat angles P-C4'-P energy: -57.058 tors. eta vs tors. theta energy: -113.260 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 575 Temperature: 1.250000 Total energy: -1279.536128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.536128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.437881 (E_RNA) where: Base-Base interactions energy: -898.615 where: short stacking energy: -381.355 Base-Backbone interact. energy: 0.759 local terms energy: -389.582153 where: bonds (distance) C4'-P energy: -91.450 bonds (distance) P-C4' energy: -77.467 flat angles C4'-P-C4' energy: -90.628 flat angles P-C4'-P energy: -50.420 tors. eta vs tors. theta energy: -79.618 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 575 Temperature: 1.300000 Total energy: -1259.013268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.013268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.354144 (E_RNA) where: Base-Base interactions energy: -888.674 where: short stacking energy: -340.073 Base-Backbone interact. energy: -2.004 local terms energy: -374.675957 where: bonds (distance) C4'-P energy: -72.655 bonds (distance) P-C4' energy: -80.649 flat angles C4'-P-C4' energy: -84.039 flat angles P-C4'-P energy: -49.608 tors. eta vs tors. theta energy: -87.726 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 575 Temperature: 1.350000 Total energy: -1282.274648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.274648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.795308 (E_RNA) where: Base-Base interactions energy: -885.359 where: short stacking energy: -374.937 Base-Backbone interact. energy: -0.758 local terms energy: -402.678306 where: bonds (distance) C4'-P energy: -79.000 bonds (distance) P-C4' energy: -90.081 flat angles C4'-P-C4' energy: -68.355 flat angles P-C4'-P energy: -54.298 tors. eta vs tors. theta energy: -110.944 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 576 Temperature: 0.900000 Total energy: -1850.069294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.069294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.248785 (E_RNA) where: Base-Base interactions energy: -1274.324 where: short stacking energy: -532.598 Base-Backbone interact. energy: -1.481 local terms energy: -578.443838 where: bonds (distance) C4'-P energy: -100.472 bonds (distance) P-C4' energy: -105.194 flat angles C4'-P-C4' energy: -128.213 flat angles P-C4'-P energy: -85.113 tors. eta vs tors. theta energy: -159.452 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 576 Temperature: 0.950000 Total energy: -1827.326704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.326704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.433261 (E_RNA) where: Base-Base interactions energy: -1251.011 where: short stacking energy: -524.651 Base-Backbone interact. energy: -0.977 local terms energy: -582.445712 where: bonds (distance) C4'-P energy: -105.183 bonds (distance) P-C4' energy: -115.861 flat angles C4'-P-C4' energy: -118.533 flat angles P-C4'-P energy: -85.815 tors. eta vs tors. theta energy: -157.053 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 576 Temperature: 1.000000 Total energy: -1724.710379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.710379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.491829 (E_RNA) where: Base-Base interactions energy: -1201.161 where: short stacking energy: -482.589 Base-Backbone interact. energy: -2.283 local terms energy: -524.048551 where: bonds (distance) C4'-P energy: -90.260 bonds (distance) P-C4' energy: -96.940 flat angles C4'-P-C4' energy: -109.425 flat angles P-C4'-P energy: -78.645 tors. eta vs tors. theta energy: -148.778 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 576 Temperature: 1.050000 Total energy: -1666.103297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.103297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.969364 (E_RNA) where: Base-Base interactions energy: -1179.155 where: short stacking energy: -504.397 Base-Backbone interact. energy: -0.605 local terms energy: -487.209958 where: bonds (distance) C4'-P energy: -86.826 bonds (distance) P-C4' energy: -77.535 flat angles C4'-P-C4' energy: -108.087 flat angles P-C4'-P energy: -70.883 tors. eta vs tors. theta energy: -143.879 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 576 Temperature: 1.100000 Total energy: -1574.965776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.965776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.431283 (E_RNA) where: Base-Base interactions energy: -1092.792 where: short stacking energy: -447.131 Base-Backbone interact. energy: 3.082 local terms energy: -498.721171 where: bonds (distance) C4'-P energy: -101.825 bonds (distance) P-C4' energy: -80.407 flat angles C4'-P-C4' energy: -111.082 flat angles P-C4'-P energy: -83.915 tors. eta vs tors. theta energy: -121.493 Dist. restrs. and SS energy: 13.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 576 Temperature: 1.150000 Total energy: -1501.347698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.347698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.650013 (E_RNA) where: Base-Base interactions energy: -1054.714 where: short stacking energy: -437.853 Base-Backbone interact. energy: -3.672 local terms energy: -449.263998 where: bonds (distance) C4'-P energy: -87.178 bonds (distance) P-C4' energy: -87.926 flat angles C4'-P-C4' energy: -98.732 flat angles P-C4'-P energy: -55.447 tors. eta vs tors. theta energy: -119.981 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 576 Temperature: 1.200000 Total energy: -1440.676171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.676171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.145628 (E_RNA) where: Base-Base interactions energy: -960.731 where: short stacking energy: -401.210 Base-Backbone interact. energy: -1.051 local terms energy: -489.363439 where: bonds (distance) C4'-P energy: -101.098 bonds (distance) P-C4' energy: -93.205 flat angles C4'-P-C4' energy: -115.821 flat angles P-C4'-P energy: -67.540 tors. eta vs tors. theta energy: -111.700 Dist. restrs. and SS energy: 10.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 576 Temperature: 1.250000 Total energy: -1263.761509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.761509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.928735 (E_RNA) where: Base-Base interactions energy: -882.170 where: short stacking energy: -356.529 Base-Backbone interact. energy: 1.290 local terms energy: -393.048605 where: bonds (distance) C4'-P energy: -79.361 bonds (distance) P-C4' energy: -93.434 flat angles C4'-P-C4' energy: -85.366 flat angles P-C4'-P energy: -49.654 tors. eta vs tors. theta energy: -85.233 Dist. restrs. and SS energy: 10.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 576 Temperature: 1.300000 Total energy: -1323.876895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.876895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.485178 (E_RNA) where: Base-Base interactions energy: -949.538 where: short stacking energy: -393.227 Base-Backbone interact. energy: 2.914 local terms energy: -386.861963 where: bonds (distance) C4'-P energy: -71.845 bonds (distance) P-C4' energy: -64.289 flat angles C4'-P-C4' energy: -96.493 flat angles P-C4'-P energy: -59.898 tors. eta vs tors. theta energy: -94.338 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 576 Temperature: 1.350000 Total energy: -1229.316413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.316413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.911770 (E_RNA) where: Base-Base interactions energy: -849.237 where: short stacking energy: -327.581 Base-Backbone interact. energy: -0.623 local terms energy: -387.051559 where: bonds (distance) C4'-P energy: -80.008 bonds (distance) P-C4' energy: -90.471 flat angles C4'-P-C4' energy: -76.565 flat angles P-C4'-P energy: -48.576 tors. eta vs tors. theta energy: -91.432 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 577 Temperature: 0.900000 Total energy: -1825.565393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.565393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.392823 (E_RNA) where: Base-Base interactions energy: -1264.007 where: short stacking energy: -517.280 Base-Backbone interact. energy: 0.420 local terms energy: -566.805726 where: bonds (distance) C4'-P energy: -102.038 bonds (distance) P-C4' energy: -102.582 flat angles C4'-P-C4' energy: -125.188 flat angles P-C4'-P energy: -86.218 tors. eta vs tors. theta energy: -150.779 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 577 Temperature: 0.950000 Total energy: -1833.134143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.134143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.083577 (E_RNA) where: Base-Base interactions energy: -1276.252 where: short stacking energy: -515.240 Base-Backbone interact. energy: 0.815 local terms energy: -564.646632 where: bonds (distance) C4'-P energy: -94.478 bonds (distance) P-C4' energy: -110.242 flat angles C4'-P-C4' energy: -119.944 flat angles P-C4'-P energy: -79.900 tors. eta vs tors. theta energy: -160.083 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 577 Temperature: 1.000000 Total energy: -1717.935814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.935814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.843566 (E_RNA) where: Base-Base interactions energy: -1191.130 where: short stacking energy: -500.532 Base-Backbone interact. energy: -1.917 local terms energy: -526.797348 where: bonds (distance) C4'-P energy: -93.059 bonds (distance) P-C4' energy: -99.212 flat angles C4'-P-C4' energy: -113.457 flat angles P-C4'-P energy: -74.843 tors. eta vs tors. theta energy: -146.228 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 577 Temperature: 1.050000 Total energy: -1683.849124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.849124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.883856 (E_RNA) where: Base-Base interactions energy: -1139.801 where: short stacking energy: -488.826 Base-Backbone interact. energy: -1.813 local terms energy: -543.268893 where: bonds (distance) C4'-P energy: -98.656 bonds (distance) P-C4' energy: -104.897 flat angles C4'-P-C4' energy: -120.489 flat angles P-C4'-P energy: -68.934 tors. eta vs tors. theta energy: -150.293 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 577 Temperature: 1.100000 Total energy: -1584.276776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.276776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.226644 (E_RNA) where: Base-Base interactions energy: -1081.704 where: short stacking energy: -441.510 Base-Backbone interact. energy: -2.807 local terms energy: -512.715188 where: bonds (distance) C4'-P energy: -106.445 bonds (distance) P-C4' energy: -86.897 flat angles C4'-P-C4' energy: -120.300 flat angles P-C4'-P energy: -75.708 tors. eta vs tors. theta energy: -123.364 Dist. restrs. and SS energy: 12.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 577 Temperature: 1.150000 Total energy: -1524.750596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.750596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.989866 (E_RNA) where: Base-Base interactions energy: -1053.407 where: short stacking energy: -428.972 Base-Backbone interact. energy: 0.380 local terms energy: -474.962213 where: bonds (distance) C4'-P energy: -94.944 bonds (distance) P-C4' energy: -92.829 flat angles C4'-P-C4' energy: -99.225 flat angles P-C4'-P energy: -68.071 tors. eta vs tors. theta energy: -119.894 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 577 Temperature: 1.200000 Total energy: -1460.107584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.107584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.274980 (E_RNA) where: Base-Base interactions energy: -1015.798 where: short stacking energy: -412.902 Base-Backbone interact. energy: 1.969 local terms energy: -452.445194 where: bonds (distance) C4'-P energy: -90.636 bonds (distance) P-C4' energy: -88.096 flat angles C4'-P-C4' energy: -98.154 flat angles P-C4'-P energy: -61.805 tors. eta vs tors. theta energy: -113.755 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 577 Temperature: 1.250000 Total energy: -1282.019312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.019312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.257074 (E_RNA) where: Base-Base interactions energy: -893.927 where: short stacking energy: -358.930 Base-Backbone interact. energy: -3.309 local terms energy: -392.021273 where: bonds (distance) C4'-P energy: -72.415 bonds (distance) P-C4' energy: -72.943 flat angles C4'-P-C4' energy: -107.782 flat angles P-C4'-P energy: -50.639 tors. eta vs tors. theta energy: -88.243 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 577 Temperature: 1.300000 Total energy: -1266.243259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.243259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.635211 (E_RNA) where: Base-Base interactions energy: -873.112 where: short stacking energy: -346.750 Base-Backbone interact. energy: 8.753 local terms energy: -410.276196 where: bonds (distance) C4'-P energy: -85.138 bonds (distance) P-C4' energy: -95.875 flat angles C4'-P-C4' energy: -94.615 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -91.552 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 577 Temperature: 1.350000 Total energy: -1273.575191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.575191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.338131 (E_RNA) where: Base-Base interactions energy: -890.207 where: short stacking energy: -346.182 Base-Backbone interact. energy: 0.550 local terms energy: -385.681499 where: bonds (distance) C4'-P energy: -89.798 bonds (distance) P-C4' energy: -60.847 flat angles C4'-P-C4' energy: -90.801 flat angles P-C4'-P energy: -61.781 tors. eta vs tors. theta energy: -82.454 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 578 Temperature: 0.900000 Total energy: -1826.552496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.552496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.893491 (E_RNA) where: Base-Base interactions energy: -1269.476 where: short stacking energy: -519.108 Base-Backbone interact. energy: -3.945 local terms energy: -557.472842 where: bonds (distance) C4'-P energy: -109.866 bonds (distance) P-C4' energy: -106.474 flat angles C4'-P-C4' energy: -120.971 flat angles P-C4'-P energy: -77.494 tors. eta vs tors. theta energy: -142.668 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 578 Temperature: 0.950000 Total energy: -1849.787624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.787624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.594828 (E_RNA) where: Base-Base interactions energy: -1318.463 where: short stacking energy: -548.617 Base-Backbone interact. energy: -1.491 local terms energy: -536.640391 where: bonds (distance) C4'-P energy: -92.955 bonds (distance) P-C4' energy: -96.670 flat angles C4'-P-C4' energy: -107.455 flat angles P-C4'-P energy: -76.170 tors. eta vs tors. theta energy: -163.390 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 578 Temperature: 1.000000 Total energy: -1738.766640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.766640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.999462 (E_RNA) where: Base-Base interactions energy: -1179.732 where: short stacking energy: -474.757 Base-Backbone interact. energy: -1.621 local terms energy: -558.646535 where: bonds (distance) C4'-P energy: -105.176 bonds (distance) P-C4' energy: -106.164 flat angles C4'-P-C4' energy: -119.429 flat angles P-C4'-P energy: -72.106 tors. eta vs tors. theta energy: -155.772 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 578 Temperature: 1.050000 Total energy: -1672.268481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.268481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.981932 (E_RNA) where: Base-Base interactions energy: -1150.505 where: short stacking energy: -482.846 Base-Backbone interact. energy: -2.236 local terms energy: -520.240176 where: bonds (distance) C4'-P energy: -97.024 bonds (distance) P-C4' energy: -102.491 flat angles C4'-P-C4' energy: -107.675 flat angles P-C4'-P energy: -72.978 tors. eta vs tors. theta energy: -140.072 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 578 Temperature: 1.100000 Total energy: -1564.083150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.083150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.152814 (E_RNA) where: Base-Base interactions energy: -1095.584 where: short stacking energy: -453.456 Base-Backbone interact. energy: -0.110 local terms energy: -478.458739 where: bonds (distance) C4'-P energy: -86.665 bonds (distance) P-C4' energy: -104.647 flat angles C4'-P-C4' energy: -105.219 flat angles P-C4'-P energy: -63.654 tors. eta vs tors. theta energy: -118.274 Dist. restrs. and SS energy: 10.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 578 Temperature: 1.150000 Total energy: -1505.102069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.102069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.640671 (E_RNA) where: Base-Base interactions energy: -1081.231 where: short stacking energy: -429.533 Base-Backbone interact. energy: 6.058 local terms energy: -433.467829 where: bonds (distance) C4'-P energy: -84.695 bonds (distance) P-C4' energy: -77.232 flat angles C4'-P-C4' energy: -103.390 flat angles P-C4'-P energy: -66.929 tors. eta vs tors. theta energy: -101.223 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 578 Temperature: 1.200000 Total energy: -1429.585591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.585591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.999082 (E_RNA) where: Base-Base interactions energy: -994.047 where: short stacking energy: -408.506 Base-Backbone interact. energy: -3.983 local terms energy: -436.968999 where: bonds (distance) C4'-P energy: -91.781 bonds (distance) P-C4' energy: -77.501 flat angles C4'-P-C4' energy: -103.128 flat angles P-C4'-P energy: -62.823 tors. eta vs tors. theta energy: -101.736 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 578 Temperature: 1.250000 Total energy: -1280.862550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.862550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.317696 (E_RNA) where: Base-Base interactions energy: -911.891 where: short stacking energy: -367.021 Base-Backbone interact. energy: 0.081 local terms energy: -378.507609 where: bonds (distance) C4'-P energy: -86.027 bonds (distance) P-C4' energy: -85.449 flat angles C4'-P-C4' energy: -79.699 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -86.508 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 578 Temperature: 1.300000 Total energy: -1349.479485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.479485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.127166 (E_RNA) where: Base-Base interactions energy: -948.973 where: short stacking energy: -374.294 Base-Backbone interact. energy: -1.107 local terms energy: -402.046323 where: bonds (distance) C4'-P energy: -86.702 bonds (distance) P-C4' energy: -85.918 flat angles C4'-P-C4' energy: -93.986 flat angles P-C4'-P energy: -48.016 tors. eta vs tors. theta energy: -87.423 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 578 Temperature: 1.350000 Total energy: -1236.593790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.593790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.171855 (E_RNA) where: Base-Base interactions energy: -844.206 where: short stacking energy: -360.832 Base-Backbone interact. energy: 2.545 local terms energy: -407.510333 where: bonds (distance) C4'-P energy: -72.976 bonds (distance) P-C4' energy: -92.724 flat angles C4'-P-C4' energy: -93.556 flat angles P-C4'-P energy: -58.632 tors. eta vs tors. theta energy: -89.622 Dist. restrs. and SS energy: 12.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 579 Temperature: 0.900000 Total energy: -1829.057308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.057308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.003537 (E_RNA) where: Base-Base interactions energy: -1286.454 where: short stacking energy: -504.885 Base-Backbone interact. energy: -4.460 local terms energy: -539.089665 where: bonds (distance) C4'-P energy: -97.091 bonds (distance) P-C4' energy: -105.435 flat angles C4'-P-C4' energy: -117.692 flat angles P-C4'-P energy: -82.614 tors. eta vs tors. theta energy: -136.257 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 579 Temperature: 0.950000 Total energy: -1825.327954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.327954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.378566 (E_RNA) where: Base-Base interactions energy: -1286.555 where: short stacking energy: -567.361 Base-Backbone interact. energy: -2.243 local terms energy: -543.580442 where: bonds (distance) C4'-P energy: -92.009 bonds (distance) P-C4' energy: -92.253 flat angles C4'-P-C4' energy: -117.322 flat angles P-C4'-P energy: -75.834 tors. eta vs tors. theta energy: -166.163 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 579 Temperature: 1.000000 Total energy: -1745.156317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.156317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.187426 (E_RNA) where: Base-Base interactions energy: -1188.655 where: short stacking energy: -497.197 Base-Backbone interact. energy: -2.075 local terms energy: -556.457978 where: bonds (distance) C4'-P energy: -96.810 bonds (distance) P-C4' energy: -105.840 flat angles C4'-P-C4' energy: -114.784 flat angles P-C4'-P energy: -83.076 tors. eta vs tors. theta energy: -155.947 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 579 Temperature: 1.050000 Total energy: -1682.280483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.280483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.779620 (E_RNA) where: Base-Base interactions energy: -1174.872 where: short stacking energy: -518.481 Base-Backbone interact. energy: -2.299 local terms energy: -506.609124 where: bonds (distance) C4'-P energy: -81.910 bonds (distance) P-C4' energy: -99.789 flat angles C4'-P-C4' energy: -106.588 flat angles P-C4'-P energy: -74.810 tors. eta vs tors. theta energy: -143.512 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 579 Temperature: 1.100000 Total energy: -1574.086362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.086362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.468085 (E_RNA) where: Base-Base interactions energy: -1082.574 where: short stacking energy: -447.710 Base-Backbone interact. energy: -0.141 local terms energy: -496.752344 where: bonds (distance) C4'-P energy: -96.103 bonds (distance) P-C4' energy: -96.286 flat angles C4'-P-C4' energy: -106.067 flat angles P-C4'-P energy: -77.396 tors. eta vs tors. theta energy: -120.901 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 579 Temperature: 1.150000 Total energy: -1505.668973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.668973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.617919 (E_RNA) where: Base-Base interactions energy: -1035.462 where: short stacking energy: -425.540 Base-Backbone interact. energy: -3.636 local terms energy: -468.520003 where: bonds (distance) C4'-P energy: -92.494 bonds (distance) P-C4' energy: -86.490 flat angles C4'-P-C4' energy: -106.888 flat angles P-C4'-P energy: -60.225 tors. eta vs tors. theta energy: -122.422 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 579 Temperature: 1.200000 Total energy: -1424.450663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.450663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.390268 (E_RNA) where: Base-Base interactions energy: -972.828 where: short stacking energy: -391.616 Base-Backbone interact. energy: -3.820 local terms energy: -452.741874 where: bonds (distance) C4'-P energy: -83.176 bonds (distance) P-C4' energy: -94.295 flat angles C4'-P-C4' energy: -104.031 flat angles P-C4'-P energy: -64.933 tors. eta vs tors. theta energy: -106.307 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 579 Temperature: 1.250000 Total energy: -1333.318085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.318085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.563108 (E_RNA) where: Base-Base interactions energy: -942.187 where: short stacking energy: -363.637 Base-Backbone interact. energy: -2.305 local terms energy: -390.071045 where: bonds (distance) C4'-P energy: -74.580 bonds (distance) P-C4' energy: -89.795 flat angles C4'-P-C4' energy: -93.514 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -82.594 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 579 Temperature: 1.300000 Total energy: -1298.796656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.796656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.255135 (E_RNA) where: Base-Base interactions energy: -882.591 where: short stacking energy: -377.342 Base-Backbone interact. energy: -1.755 local terms energy: -423.909120 where: bonds (distance) C4'-P energy: -71.460 bonds (distance) P-C4' energy: -100.223 flat angles C4'-P-C4' energy: -103.464 flat angles P-C4'-P energy: -49.956 tors. eta vs tors. theta energy: -98.806 Dist. restrs. and SS energy: 9.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 579 Temperature: 1.350000 Total energy: -1334.611138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.611138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.566607 (E_RNA) where: Base-Base interactions energy: -914.415 where: short stacking energy: -359.734 Base-Backbone interact. energy: 0.129 local terms energy: -425.280890 where: bonds (distance) C4'-P energy: -81.534 bonds (distance) P-C4' energy: -85.393 flat angles C4'-P-C4' energy: -99.642 flat angles P-C4'-P energy: -65.434 tors. eta vs tors. theta energy: -93.278 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 580 Temperature: 0.900000 Total energy: -1826.517923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.517923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.453219 (E_RNA) where: Base-Base interactions energy: -1283.492 where: short stacking energy: -524.400 Base-Backbone interact. energy: -0.482 local terms energy: -545.478955 where: bonds (distance) C4'-P energy: -103.737 bonds (distance) P-C4' energy: -95.578 flat angles C4'-P-C4' energy: -111.679 flat angles P-C4'-P energy: -84.014 tors. eta vs tors. theta energy: -150.470 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 580 Temperature: 0.950000 Total energy: -1787.815693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.815693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.919534 (E_RNA) where: Base-Base interactions energy: -1227.151 where: short stacking energy: -525.038 Base-Backbone interact. energy: 0.877 local terms energy: -568.644858 where: bonds (distance) C4'-P energy: -107.674 bonds (distance) P-C4' energy: -109.734 flat angles C4'-P-C4' energy: -114.746 flat angles P-C4'-P energy: -87.929 tors. eta vs tors. theta energy: -148.562 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 580 Temperature: 1.000000 Total energy: -1754.686323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.686323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.410003 (E_RNA) where: Base-Base interactions energy: -1207.747 where: short stacking energy: -498.930 Base-Backbone interact. energy: -2.577 local terms energy: -546.086029 where: bonds (distance) C4'-P energy: -100.576 bonds (distance) P-C4' energy: -102.150 flat angles C4'-P-C4' energy: -112.059 flat angles P-C4'-P energy: -72.685 tors. eta vs tors. theta energy: -158.615 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 580 Temperature: 1.050000 Total energy: -1697.411689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.411689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.661272 (E_RNA) where: Base-Base interactions energy: -1143.652 where: short stacking energy: -500.665 Base-Backbone interact. energy: -2.248 local terms energy: -552.761186 where: bonds (distance) C4'-P energy: -96.310 bonds (distance) P-C4' energy: -105.547 flat angles C4'-P-C4' energy: -120.818 flat angles P-C4'-P energy: -78.614 tors. eta vs tors. theta energy: -151.472 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 580 Temperature: 1.100000 Total energy: -1567.131050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.131050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.559935 (E_RNA) where: Base-Base interactions energy: -1091.221 where: short stacking energy: -466.524 Base-Backbone interact. energy: 1.506 local terms energy: -486.845552 where: bonds (distance) C4'-P energy: -91.405 bonds (distance) P-C4' energy: -86.636 flat angles C4'-P-C4' energy: -112.922 flat angles P-C4'-P energy: -62.907 tors. eta vs tors. theta energy: -132.975 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 580 Temperature: 1.150000 Total energy: -1526.065022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.065022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.922627 (E_RNA) where: Base-Base interactions energy: -1063.194 where: short stacking energy: -415.482 Base-Backbone interact. energy: 4.365 local terms energy: -472.093980 where: bonds (distance) C4'-P energy: -87.826 bonds (distance) P-C4' energy: -96.761 flat angles C4'-P-C4' energy: -103.268 flat angles P-C4'-P energy: -59.131 tors. eta vs tors. theta energy: -125.109 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 580 Temperature: 1.200000 Total energy: -1423.468948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.468948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.159019 (E_RNA) where: Base-Base interactions energy: -986.951 where: short stacking energy: -418.126 Base-Backbone interact. energy: 1.241 local terms energy: -444.449219 where: bonds (distance) C4'-P energy: -90.143 bonds (distance) P-C4' energy: -85.340 flat angles C4'-P-C4' energy: -91.535 flat angles P-C4'-P energy: -72.596 tors. eta vs tors. theta energy: -104.835 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 580 Temperature: 1.250000 Total energy: -1307.612635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.612635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.762014 (E_RNA) where: Base-Base interactions energy: -891.650 where: short stacking energy: -360.486 Base-Backbone interact. energy: 0.152 local terms energy: -419.264459 where: bonds (distance) C4'-P energy: -91.989 bonds (distance) P-C4' energy: -89.618 flat angles C4'-P-C4' energy: -97.578 flat angles P-C4'-P energy: -56.256 tors. eta vs tors. theta energy: -83.822 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 580 Temperature: 1.300000 Total energy: -1295.703974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.703974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.440927 (E_RNA) where: Base-Base interactions energy: -891.209 where: short stacking energy: -340.615 Base-Backbone interact. energy: 2.817 local terms energy: -413.048842 where: bonds (distance) C4'-P energy: -86.410 bonds (distance) P-C4' energy: -81.817 flat angles C4'-P-C4' energy: -87.306 flat angles P-C4'-P energy: -61.368 tors. eta vs tors. theta energy: -96.149 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 580 Temperature: 1.350000 Total energy: -1164.629677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.629677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.587064 (E_RNA) where: Base-Base interactions energy: -809.513 where: short stacking energy: -339.036 Base-Backbone interact. energy: 6.566 local terms energy: -379.639594 where: bonds (distance) C4'-P energy: -67.836 bonds (distance) P-C4' energy: -92.888 flat angles C4'-P-C4' energy: -90.454 flat angles P-C4'-P energy: -46.753 tors. eta vs tors. theta energy: -81.707 Dist. restrs. and SS energy: 17.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 581 Temperature: 0.900000 Total energy: -1843.779468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.779468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.022085 (E_RNA) where: Base-Base interactions energy: -1279.613 where: short stacking energy: -517.754 Base-Backbone interact. energy: -1.135 local terms energy: -567.274228 where: bonds (distance) C4'-P energy: -111.558 bonds (distance) P-C4' energy: -109.550 flat angles C4'-P-C4' energy: -122.403 flat angles P-C4'-P energy: -68.180 tors. eta vs tors. theta energy: -155.583 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 581 Temperature: 0.950000 Total energy: -1824.946872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.946872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.531288 (E_RNA) where: Base-Base interactions energy: -1273.315 where: short stacking energy: -546.466 Base-Backbone interact. energy: 1.791 local terms energy: -561.006810 where: bonds (distance) C4'-P energy: -112.482 bonds (distance) P-C4' energy: -101.610 flat angles C4'-P-C4' energy: -115.556 flat angles P-C4'-P energy: -80.073 tors. eta vs tors. theta energy: -151.286 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 581 Temperature: 1.000000 Total energy: -1737.709761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.709761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.346566 (E_RNA) where: Base-Base interactions energy: -1211.454 where: short stacking energy: -500.429 Base-Backbone interact. energy: 0.035 local terms energy: -526.928508 where: bonds (distance) C4'-P energy: -100.403 bonds (distance) P-C4' energy: -101.542 flat angles C4'-P-C4' energy: -107.266 flat angles P-C4'-P energy: -77.054 tors. eta vs tors. theta energy: -140.663 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 581 Temperature: 1.050000 Total energy: -1694.199838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.199838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.680513 (E_RNA) where: Base-Base interactions energy: -1184.316 where: short stacking energy: -497.990 Base-Backbone interact. energy: -1.569 local terms energy: -510.795210 where: bonds (distance) C4'-P energy: -92.717 bonds (distance) P-C4' energy: -94.690 flat angles C4'-P-C4' energy: -107.215 flat angles P-C4'-P energy: -71.418 tors. eta vs tors. theta energy: -144.755 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 581 Temperature: 1.100000 Total energy: -1588.443781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.443781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.834380 (E_RNA) where: Base-Base interactions energy: -1091.514 where: short stacking energy: -470.847 Base-Backbone interact. energy: -0.047 local terms energy: -503.273412 where: bonds (distance) C4'-P energy: -76.249 bonds (distance) P-C4' energy: -102.155 flat angles C4'-P-C4' energy: -108.424 flat angles P-C4'-P energy: -79.501 tors. eta vs tors. theta energy: -136.943 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 581 Temperature: 1.150000 Total energy: -1526.310155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.310155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.848849 (E_RNA) where: Base-Base interactions energy: -1052.508 where: short stacking energy: -441.112 Base-Backbone interact. energy: -0.201 local terms energy: -476.140125 where: bonds (distance) C4'-P energy: -86.862 bonds (distance) P-C4' energy: -86.213 flat angles C4'-P-C4' energy: -112.348 flat angles P-C4'-P energy: -63.773 tors. eta vs tors. theta energy: -126.944 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 581 Temperature: 1.200000 Total energy: -1438.425729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.425729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.473083 (E_RNA) where: Base-Base interactions energy: -987.723 where: short stacking energy: -404.883 Base-Backbone interact. energy: 1.766 local terms energy: -455.516907 where: bonds (distance) C4'-P energy: -100.826 bonds (distance) P-C4' energy: -105.882 flat angles C4'-P-C4' energy: -100.158 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -105.242 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 581 Temperature: 1.250000 Total energy: -1417.036139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.036139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.457913 (E_RNA) where: Base-Base interactions energy: -975.796 where: short stacking energy: -410.042 Base-Backbone interact. energy: -0.553 local terms energy: -443.109298 where: bonds (distance) C4'-P energy: -85.944 bonds (distance) P-C4' energy: -92.337 flat angles C4'-P-C4' energy: -101.035 flat angles P-C4'-P energy: -59.844 tors. eta vs tors. theta energy: -103.950 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 581 Temperature: 1.300000 Total energy: -1318.111588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.111588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.057196 (E_RNA) where: Base-Base interactions energy: -892.946 where: short stacking energy: -340.047 Base-Backbone interact. energy: -1.101 local terms energy: -428.009904 where: bonds (distance) C4'-P energy: -86.341 bonds (distance) P-C4' energy: -95.265 flat angles C4'-P-C4' energy: -90.130 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -101.651 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 581 Temperature: 1.350000 Total energy: -1181.462450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.462450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.768641 (E_RNA) where: Base-Base interactions energy: -841.357 where: short stacking energy: -340.080 Base-Backbone interact. energy: 3.249 local terms energy: -354.660575 where: bonds (distance) C4'-P energy: -79.483 bonds (distance) P-C4' energy: -76.135 flat angles C4'-P-C4' energy: -73.470 flat angles P-C4'-P energy: -55.761 tors. eta vs tors. theta energy: -69.812 Dist. restrs. and SS energy: 11.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 582 Temperature: 0.900000 Total energy: -1810.578909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.578909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.988192 (E_RNA) where: Base-Base interactions energy: -1276.301 where: short stacking energy: -508.175 Base-Backbone interact. energy: -1.828 local terms energy: -537.859385 where: bonds (distance) C4'-P energy: -99.074 bonds (distance) P-C4' energy: -101.244 flat angles C4'-P-C4' energy: -123.621 flat angles P-C4'-P energy: -66.267 tors. eta vs tors. theta energy: -147.653 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 582 Temperature: 0.950000 Total energy: -1837.390444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.390444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.412848 (E_RNA) where: Base-Base interactions energy: -1283.048 where: short stacking energy: -549.573 Base-Backbone interact. energy: -1.785 local terms energy: -560.580576 where: bonds (distance) C4'-P energy: -111.995 bonds (distance) P-C4' energy: -105.469 flat angles C4'-P-C4' energy: -109.602 flat angles P-C4'-P energy: -74.151 tors. eta vs tors. theta energy: -159.363 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 582 Temperature: 1.000000 Total energy: -1719.096357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.096357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.125082 (E_RNA) where: Base-Base interactions energy: -1186.927 where: short stacking energy: -500.300 Base-Backbone interact. energy: -2.558 local terms energy: -530.640060 where: bonds (distance) C4'-P energy: -101.306 bonds (distance) P-C4' energy: -93.517 flat angles C4'-P-C4' energy: -112.021 flat angles P-C4'-P energy: -78.803 tors. eta vs tors. theta energy: -144.993 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 582 Temperature: 1.050000 Total energy: -1693.292847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.292847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.615417 (E_RNA) where: Base-Base interactions energy: -1162.490 where: short stacking energy: -478.364 Base-Backbone interact. energy: -0.834 local terms energy: -531.290976 where: bonds (distance) C4'-P energy: -93.401 bonds (distance) P-C4' energy: -100.289 flat angles C4'-P-C4' energy: -110.166 flat angles P-C4'-P energy: -83.047 tors. eta vs tors. theta energy: -144.388 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 582 Temperature: 1.100000 Total energy: -1605.528595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.528595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.740427 (E_RNA) where: Base-Base interactions energy: -1078.987 where: short stacking energy: -471.489 Base-Backbone interact. energy: -3.264 local terms energy: -528.488982 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -108.360 flat angles C4'-P-C4' energy: -111.801 flat angles P-C4'-P energy: -73.795 tors. eta vs tors. theta energy: -137.376 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 582 Temperature: 1.150000 Total energy: -1558.201696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.201696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.579340 (E_RNA) where: Base-Base interactions energy: -1104.214 where: short stacking energy: -432.255 Base-Backbone interact. energy: 1.481 local terms energy: -460.846681 where: bonds (distance) C4'-P energy: -94.290 bonds (distance) P-C4' energy: -84.553 flat angles C4'-P-C4' energy: -100.026 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -125.217 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 582 Temperature: 1.200000 Total energy: -1443.708763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.708763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.533557 (E_RNA) where: Base-Base interactions energy: -1024.562 where: short stacking energy: -410.233 Base-Backbone interact. energy: -4.007 local terms energy: -417.964959 where: bonds (distance) C4'-P energy: -84.957 bonds (distance) P-C4' energy: -90.992 flat angles C4'-P-C4' energy: -89.613 flat angles P-C4'-P energy: -54.170 tors. eta vs tors. theta energy: -98.233 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 582 Temperature: 1.250000 Total energy: -1404.348674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.348674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.842470 (E_RNA) where: Base-Base interactions energy: -980.417 where: short stacking energy: -401.575 Base-Backbone interact. energy: -3.340 local terms energy: -425.086204 where: bonds (distance) C4'-P energy: -80.208 bonds (distance) P-C4' energy: -89.301 flat angles C4'-P-C4' energy: -87.835 flat angles P-C4'-P energy: -70.132 tors. eta vs tors. theta energy: -97.610 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 582 Temperature: 1.300000 Total energy: -1381.700229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.700229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.000324 (E_RNA) where: Base-Base interactions energy: -945.717 where: short stacking energy: -369.688 Base-Backbone interact. energy: -1.374 local terms energy: -451.909303 where: bonds (distance) C4'-P energy: -81.093 bonds (distance) P-C4' energy: -90.152 flat angles C4'-P-C4' energy: -109.074 flat angles P-C4'-P energy: -68.249 tors. eta vs tors. theta energy: -103.341 Dist. restrs. and SS energy: 17.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 582 Temperature: 1.350000 Total energy: -1243.843707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.843707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.783039 (E_RNA) where: Base-Base interactions energy: -833.353 where: short stacking energy: -332.212 Base-Backbone interact. energy: -0.890 local terms energy: -419.540560 where: bonds (distance) C4'-P energy: -86.072 bonds (distance) P-C4' energy: -91.425 flat angles C4'-P-C4' energy: -98.389 flat angles P-C4'-P energy: -54.845 tors. eta vs tors. theta energy: -88.809 Dist. restrs. and SS energy: 9.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 583 Temperature: 0.900000 Total energy: -1816.558534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.558534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.208267 (E_RNA) where: Base-Base interactions energy: -1279.416 where: short stacking energy: -513.702 Base-Backbone interact. energy: -4.630 local terms energy: -537.162255 where: bonds (distance) C4'-P energy: -98.472 bonds (distance) P-C4' energy: -107.312 flat angles C4'-P-C4' energy: -112.294 flat angles P-C4'-P energy: -77.365 tors. eta vs tors. theta energy: -141.720 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 583 Temperature: 0.950000 Total energy: -1807.386976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.386976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.111191 (E_RNA) where: Base-Base interactions energy: -1247.318 where: short stacking energy: -517.952 Base-Backbone interact. energy: 1.880 local terms energy: -568.673760 where: bonds (distance) C4'-P energy: -109.737 bonds (distance) P-C4' energy: -104.610 flat angles C4'-P-C4' energy: -112.996 flat angles P-C4'-P energy: -83.796 tors. eta vs tors. theta energy: -157.536 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 583 Temperature: 1.000000 Total energy: -1719.002029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.002029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.510133 (E_RNA) where: Base-Base interactions energy: -1174.584 where: short stacking energy: -487.066 Base-Backbone interact. energy: -2.925 local terms energy: -544.001207 where: bonds (distance) C4'-P energy: -91.762 bonds (distance) P-C4' energy: -106.151 flat angles C4'-P-C4' energy: -116.797 flat angles P-C4'-P energy: -76.083 tors. eta vs tors. theta energy: -153.208 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 583 Temperature: 1.050000 Total energy: -1704.977380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.977380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.112639 (E_RNA) where: Base-Base interactions energy: -1188.765 where: short stacking energy: -474.313 Base-Backbone interact. energy: -0.797 local terms energy: -516.550880 where: bonds (distance) C4'-P energy: -99.695 bonds (distance) P-C4' energy: -99.504 flat angles C4'-P-C4' energy: -101.961 flat angles P-C4'-P energy: -66.148 tors. eta vs tors. theta energy: -149.244 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 583 Temperature: 1.100000 Total energy: -1578.699206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.699206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.754135 (E_RNA) where: Base-Base interactions energy: -1081.019 where: short stacking energy: -463.626 Base-Backbone interact. energy: 0.550 local terms energy: -504.284537 where: bonds (distance) C4'-P energy: -97.872 bonds (distance) P-C4' energy: -100.287 flat angles C4'-P-C4' energy: -100.695 flat angles P-C4'-P energy: -66.956 tors. eta vs tors. theta energy: -138.474 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 583 Temperature: 1.150000 Total energy: -1547.968440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.968440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.244410 (E_RNA) where: Base-Base interactions energy: -1090.279 where: short stacking energy: -449.333 Base-Backbone interact. energy: 6.640 local terms energy: -466.605743 where: bonds (distance) C4'-P energy: -80.280 bonds (distance) P-C4' energy: -99.165 flat angles C4'-P-C4' energy: -110.038 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -130.459 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 583 Temperature: 1.200000 Total energy: -1474.848631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.848631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.341455 (E_RNA) where: Base-Base interactions energy: -998.752 where: short stacking energy: -412.244 Base-Backbone interact. energy: -3.095 local terms energy: -474.494166 where: bonds (distance) C4'-P energy: -91.291 bonds (distance) P-C4' energy: -89.116 flat angles C4'-P-C4' energy: -106.141 flat angles P-C4'-P energy: -69.688 tors. eta vs tors. theta energy: -118.258 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 583 Temperature: 1.250000 Total energy: -1415.536205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.536205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.526338 (E_RNA) where: Base-Base interactions energy: -1003.052 where: short stacking energy: -404.882 Base-Backbone interact. energy: 0.246 local terms energy: -424.720709 where: bonds (distance) C4'-P energy: -78.399 bonds (distance) P-C4' energy: -98.266 flat angles C4'-P-C4' energy: -78.248 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -115.348 Dist. restrs. and SS energy: 11.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 583 Temperature: 1.300000 Total energy: -1324.103924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.103924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.712672 (E_RNA) where: Base-Base interactions energy: -896.181 where: short stacking energy: -392.636 Base-Backbone interact. energy: -1.142 local terms energy: -431.389833 where: bonds (distance) C4'-P energy: -71.398 bonds (distance) P-C4' energy: -90.864 flat angles C4'-P-C4' energy: -98.163 flat angles P-C4'-P energy: -62.744 tors. eta vs tors. theta energy: -108.221 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 583 Temperature: 1.350000 Total energy: -1168.825431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.825431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.441002 (E_RNA) where: Base-Base interactions energy: -773.311 where: short stacking energy: -306.337 Base-Backbone interact. energy: 6.134 local terms energy: -412.263578 where: bonds (distance) C4'-P energy: -84.072 bonds (distance) P-C4' energy: -80.733 flat angles C4'-P-C4' energy: -96.359 flat angles P-C4'-P energy: -65.345 tors. eta vs tors. theta energy: -85.754 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 584 Temperature: 0.900000 Total energy: -1885.055089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.055089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.806737 (E_RNA) where: Base-Base interactions energy: -1318.369 where: short stacking energy: -566.084 Base-Backbone interact. energy: -1.474 local terms energy: -570.963352 where: bonds (distance) C4'-P energy: -106.582 bonds (distance) P-C4' energy: -102.971 flat angles C4'-P-C4' energy: -118.199 flat angles P-C4'-P energy: -73.967 tors. eta vs tors. theta energy: -169.244 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 584 Temperature: 0.950000 Total energy: -1809.335895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.335895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.885841 (E_RNA) where: Base-Base interactions energy: -1269.795 where: short stacking energy: -507.661 Base-Backbone interact. energy: -5.019 local terms energy: -538.071757 where: bonds (distance) C4'-P energy: -95.551 bonds (distance) P-C4' energy: -101.819 flat angles C4'-P-C4' energy: -111.517 flat angles P-C4'-P energy: -77.781 tors. eta vs tors. theta energy: -151.404 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 584 Temperature: 1.000000 Total energy: -1754.620302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.620302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.846857 (E_RNA) where: Base-Base interactions energy: -1208.917 where: short stacking energy: -527.208 Base-Backbone interact. energy: -1.551 local terms energy: -545.378156 where: bonds (distance) C4'-P energy: -89.355 bonds (distance) P-C4' energy: -107.482 flat angles C4'-P-C4' energy: -115.862 flat angles P-C4'-P energy: -84.286 tors. eta vs tors. theta energy: -148.393 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 584 Temperature: 1.050000 Total energy: -1704.050979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.050979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.000917 (E_RNA) where: Base-Base interactions energy: -1205.562 where: short stacking energy: -486.787 Base-Backbone interact. energy: -0.586 local terms energy: -498.852791 where: bonds (distance) C4'-P energy: -89.759 bonds (distance) P-C4' energy: -89.411 flat angles C4'-P-C4' energy: -109.768 flat angles P-C4'-P energy: -60.548 tors. eta vs tors. theta energy: -149.366 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 584 Temperature: 1.100000 Total energy: -1596.569470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.569470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.038521 (E_RNA) where: Base-Base interactions energy: -1097.301 where: short stacking energy: -476.039 Base-Backbone interact. energy: 1.730 local terms energy: -509.468137 where: bonds (distance) C4'-P energy: -85.684 bonds (distance) P-C4' energy: -110.953 flat angles C4'-P-C4' energy: -104.279 flat angles P-C4'-P energy: -76.465 tors. eta vs tors. theta energy: -132.087 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 584 Temperature: 1.150000 Total energy: -1535.962807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.962807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.106695 (E_RNA) where: Base-Base interactions energy: -1103.499 where: short stacking energy: -424.376 Base-Backbone interact. energy: 6.882 local terms energy: -441.489155 where: bonds (distance) C4'-P energy: -91.404 bonds (distance) P-C4' energy: -107.886 flat angles C4'-P-C4' energy: -86.182 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -106.697 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 584 Temperature: 1.200000 Total energy: -1483.384953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.384953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.891452 (E_RNA) where: Base-Base interactions energy: -1053.288 where: short stacking energy: -447.446 Base-Backbone interact. energy: 0.058 local terms energy: -433.661070 where: bonds (distance) C4'-P energy: -81.309 bonds (distance) P-C4' energy: -81.861 flat angles C4'-P-C4' energy: -97.341 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -124.758 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 584 Temperature: 1.250000 Total energy: -1456.759582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.759582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.627151 (E_RNA) where: Base-Base interactions energy: -1007.189 where: short stacking energy: -427.609 Base-Backbone interact. energy: 2.502 local terms energy: -453.940796 where: bonds (distance) C4'-P energy: -77.280 bonds (distance) P-C4' energy: -92.424 flat angles C4'-P-C4' energy: -104.133 flat angles P-C4'-P energy: -55.325 tors. eta vs tors. theta energy: -124.779 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 584 Temperature: 1.300000 Total energy: -1301.847443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.847443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.357514 (E_RNA) where: Base-Base interactions energy: -912.415 where: short stacking energy: -364.282 Base-Backbone interact. energy: -2.601 local terms energy: -393.341817 where: bonds (distance) C4'-P energy: -68.032 bonds (distance) P-C4' energy: -95.204 flat angles C4'-P-C4' energy: -70.615 flat angles P-C4'-P energy: -65.608 tors. eta vs tors. theta energy: -93.884 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 584 Temperature: 1.350000 Total energy: -1205.273818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.273818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.319227 (E_RNA) where: Base-Base interactions energy: -826.346 where: short stacking energy: -332.990 Base-Backbone interact. energy: 2.605 local terms energy: -390.577626 where: bonds (distance) C4'-P energy: -87.786 bonds (distance) P-C4' energy: -80.804 flat angles C4'-P-C4' energy: -85.135 flat angles P-C4'-P energy: -54.440 tors. eta vs tors. theta energy: -82.413 Dist. restrs. and SS energy: 9.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 585 Temperature: 0.900000 Total energy: -1893.147981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.147981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.053582 (E_RNA) where: Base-Base interactions energy: -1306.401 where: short stacking energy: -550.692 Base-Backbone interact. energy: 4.955 local terms energy: -598.608346 where: bonds (distance) C4'-P energy: -125.627 bonds (distance) P-C4' energy: -105.368 flat angles C4'-P-C4' energy: -128.406 flat angles P-C4'-P energy: -82.015 tors. eta vs tors. theta energy: -157.192 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 585 Temperature: 0.950000 Total energy: -1784.786489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.786489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.816544 (E_RNA) where: Base-Base interactions energy: -1241.227 where: short stacking energy: -508.626 Base-Backbone interact. energy: -5.478 local terms energy: -542.111812 where: bonds (distance) C4'-P energy: -105.592 bonds (distance) P-C4' energy: -103.866 flat angles C4'-P-C4' energy: -114.159 flat angles P-C4'-P energy: -73.852 tors. eta vs tors. theta energy: -144.643 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 585 Temperature: 1.000000 Total energy: -1746.872604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.872604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.503819 (E_RNA) where: Base-Base interactions energy: -1220.086 where: short stacking energy: -522.425 Base-Backbone interact. energy: -4.343 local terms energy: -523.074987 where: bonds (distance) C4'-P energy: -96.660 bonds (distance) P-C4' energy: -92.474 flat angles C4'-P-C4' energy: -116.717 flat angles P-C4'-P energy: -69.437 tors. eta vs tors. theta energy: -147.786 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 585 Temperature: 1.050000 Total energy: -1719.863928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.863928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.386971 (E_RNA) where: Base-Base interactions energy: -1182.965 where: short stacking energy: -480.565 Base-Backbone interact. energy: -2.663 local terms energy: -535.758873 where: bonds (distance) C4'-P energy: -92.860 bonds (distance) P-C4' energy: -106.417 flat angles C4'-P-C4' energy: -116.758 flat angles P-C4'-P energy: -77.052 tors. eta vs tors. theta energy: -142.673 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 585 Temperature: 1.100000 Total energy: -1595.817588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.817588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.354821 (E_RNA) where: Base-Base interactions energy: -1097.440 where: short stacking energy: -458.558 Base-Backbone interact. energy: -2.826 local terms energy: -502.088639 where: bonds (distance) C4'-P energy: -88.232 bonds (distance) P-C4' energy: -107.681 flat angles C4'-P-C4' energy: -105.944 flat angles P-C4'-P energy: -58.352 tors. eta vs tors. theta energy: -141.879 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 585 Temperature: 1.150000 Total energy: -1558.891312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.891312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.531381 (E_RNA) where: Base-Base interactions energy: -1093.482 where: short stacking energy: -437.842 Base-Backbone interact. energy: 1.337 local terms energy: -471.385778 where: bonds (distance) C4'-P energy: -85.133 bonds (distance) P-C4' energy: -90.765 flat angles C4'-P-C4' energy: -92.681 flat angles P-C4'-P energy: -72.022 tors. eta vs tors. theta energy: -130.784 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 585 Temperature: 1.200000 Total energy: -1439.597473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.597473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.705807 (E_RNA) where: Base-Base interactions energy: -1016.134 where: short stacking energy: -436.380 Base-Backbone interact. energy: -0.986 local terms energy: -429.585654 where: bonds (distance) C4'-P energy: -73.355 bonds (distance) P-C4' energy: -89.963 flat angles C4'-P-C4' energy: -93.349 flat angles P-C4'-P energy: -64.210 tors. eta vs tors. theta energy: -108.708 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 585 Temperature: 1.250000 Total energy: -1381.266920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.266920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.818089 (E_RNA) where: Base-Base interactions energy: -919.722 where: short stacking energy: -385.017 Base-Backbone interact. energy: 2.226 local terms energy: -468.322059 where: bonds (distance) C4'-P energy: -95.252 bonds (distance) P-C4' energy: -106.798 flat angles C4'-P-C4' energy: -95.887 flat angles P-C4'-P energy: -51.809 tors. eta vs tors. theta energy: -118.575 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 585 Temperature: 1.300000 Total energy: -1290.802795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.802795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.510073 (E_RNA) where: Base-Base interactions energy: -931.789 where: short stacking energy: -368.842 Base-Backbone interact. energy: -0.704 local terms energy: -362.016687 where: bonds (distance) C4'-P energy: -69.784 bonds (distance) P-C4' energy: -79.094 flat angles C4'-P-C4' energy: -76.572 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -94.732 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 585 Temperature: 1.350000 Total energy: -1228.223294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.223294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.423293 (E_RNA) where: Base-Base interactions energy: -855.963 where: short stacking energy: -342.024 Base-Backbone interact. energy: -2.143 local terms energy: -380.317333 where: bonds (distance) C4'-P energy: -87.665 bonds (distance) P-C4' energy: -66.111 flat angles C4'-P-C4' energy: -83.078 flat angles P-C4'-P energy: -63.189 tors. eta vs tors. theta energy: -80.275 Dist. restrs. and SS energy: 10.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 586 Temperature: 0.900000 Total energy: -1890.990138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.990138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.040017 (E_RNA) where: Base-Base interactions energy: -1316.838 where: short stacking energy: -528.218 Base-Backbone interact. energy: -2.525 local terms energy: -577.677200 where: bonds (distance) C4'-P energy: -99.637 bonds (distance) P-C4' energy: -105.004 flat angles C4'-P-C4' energy: -122.108 flat angles P-C4'-P energy: -89.768 tors. eta vs tors. theta energy: -161.161 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 586 Temperature: 0.950000 Total energy: -1817.330514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.330514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.364458 (E_RNA) where: Base-Base interactions energy: -1277.203 where: short stacking energy: -519.088 Base-Backbone interact. energy: -2.985 local terms energy: -545.176283 where: bonds (distance) C4'-P energy: -102.777 bonds (distance) P-C4' energy: -99.099 flat angles C4'-P-C4' energy: -117.005 flat angles P-C4'-P energy: -83.324 tors. eta vs tors. theta energy: -142.972 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 586 Temperature: 1.000000 Total energy: -1712.483294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.483294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.045492 (E_RNA) where: Base-Base interactions energy: -1182.132 where: short stacking energy: -507.672 Base-Backbone interact. energy: -1.690 local terms energy: -530.223166 where: bonds (distance) C4'-P energy: -98.066 bonds (distance) P-C4' energy: -94.450 flat angles C4'-P-C4' energy: -119.277 flat angles P-C4'-P energy: -73.238 tors. eta vs tors. theta energy: -145.192 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 586 Temperature: 1.050000 Total energy: -1693.261776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.261776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.907520 (E_RNA) where: Base-Base interactions energy: -1169.392 where: short stacking energy: -469.177 Base-Backbone interact. energy: -1.545 local terms energy: -523.970131 where: bonds (distance) C4'-P energy: -98.102 bonds (distance) P-C4' energy: -98.539 flat angles C4'-P-C4' energy: -117.804 flat angles P-C4'-P energy: -77.998 tors. eta vs tors. theta energy: -131.526 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 586 Temperature: 1.100000 Total energy: -1560.360546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.360546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.712487 (E_RNA) where: Base-Base interactions energy: -1085.190 where: short stacking energy: -442.481 Base-Backbone interact. energy: -2.126 local terms energy: -476.396516 where: bonds (distance) C4'-P energy: -95.438 bonds (distance) P-C4' energy: -93.341 flat angles C4'-P-C4' energy: -112.417 flat angles P-C4'-P energy: -53.556 tors. eta vs tors. theta energy: -121.644 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 586 Temperature: 1.150000 Total energy: -1536.598650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.598650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.209851 (E_RNA) where: Base-Base interactions energy: -1067.515 where: short stacking energy: -416.599 Base-Backbone interact. energy: -3.546 local terms energy: -470.149025 where: bonds (distance) C4'-P energy: -81.381 bonds (distance) P-C4' energy: -94.230 flat angles C4'-P-C4' energy: -98.310 flat angles P-C4'-P energy: -70.196 tors. eta vs tors. theta energy: -126.031 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 586 Temperature: 1.200000 Total energy: -1425.878036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.878036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.636487 (E_RNA) where: Base-Base interactions energy: -996.079 where: short stacking energy: -420.201 Base-Backbone interact. energy: -3.957 local terms energy: -428.599789 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -93.478 flat angles C4'-P-C4' energy: -100.174 flat angles P-C4'-P energy: -56.168 tors. eta vs tors. theta energy: -122.672 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 586 Temperature: 1.250000 Total energy: -1408.524509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.524509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.641644 (E_RNA) where: Base-Base interactions energy: -990.397 where: short stacking energy: -418.375 Base-Backbone interact. energy: -1.102 local terms energy: -420.142419 where: bonds (distance) C4'-P energy: -77.123 bonds (distance) P-C4' energy: -73.656 flat angles C4'-P-C4' energy: -100.563 flat angles P-C4'-P energy: -55.216 tors. eta vs tors. theta energy: -113.584 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 586 Temperature: 1.300000 Total energy: -1228.760304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.760304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.004394 (E_RNA) where: Base-Base interactions energy: -844.831 where: short stacking energy: -330.330 Base-Backbone interact. energy: 1.848 local terms energy: -402.021681 where: bonds (distance) C4'-P energy: -84.326 bonds (distance) P-C4' energy: -93.927 flat angles C4'-P-C4' energy: -90.961 flat angles P-C4'-P energy: -54.723 tors. eta vs tors. theta energy: -78.085 Dist. restrs. and SS energy: 16.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 586 Temperature: 1.350000 Total energy: -1221.197289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.197289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.426188 (E_RNA) where: Base-Base interactions energy: -855.035 where: short stacking energy: -337.572 Base-Backbone interact. energy: -3.193 local terms energy: -368.198219 where: bonds (distance) C4'-P energy: -86.113 bonds (distance) P-C4' energy: -77.849 flat angles C4'-P-C4' energy: -91.696 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -74.635 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 587 Temperature: 0.900000 Total energy: -1881.516026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.516026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.305760 (E_RNA) where: Base-Base interactions energy: -1298.611 where: short stacking energy: -558.370 Base-Backbone interact. energy: 0.787 local terms energy: -591.481631 where: bonds (distance) C4'-P energy: -103.667 bonds (distance) P-C4' energy: -115.014 flat angles C4'-P-C4' energy: -122.398 flat angles P-C4'-P energy: -82.482 tors. eta vs tors. theta energy: -167.920 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 587 Temperature: 0.950000 Total energy: -1799.354385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.354385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.801651 (E_RNA) where: Base-Base interactions energy: -1266.228 where: short stacking energy: -527.974 Base-Backbone interact. energy: -1.917 local terms energy: -537.656790 where: bonds (distance) C4'-P energy: -92.543 bonds (distance) P-C4' energy: -99.509 flat angles C4'-P-C4' energy: -123.204 flat angles P-C4'-P energy: -73.454 tors. eta vs tors. theta energy: -148.946 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 587 Temperature: 1.000000 Total energy: -1745.192684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.192684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.418264 (E_RNA) where: Base-Base interactions energy: -1218.445 where: short stacking energy: -518.256 Base-Backbone interact. energy: -0.706 local terms energy: -527.267689 where: bonds (distance) C4'-P energy: -94.941 bonds (distance) P-C4' energy: -98.390 flat angles C4'-P-C4' energy: -116.027 flat angles P-C4'-P energy: -72.630 tors. eta vs tors. theta energy: -145.280 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 587 Temperature: 1.050000 Total energy: -1727.994054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.994054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.731358 (E_RNA) where: Base-Base interactions energy: -1216.092 where: short stacking energy: -515.507 Base-Backbone interact. energy: -3.221 local terms energy: -509.418027 where: bonds (distance) C4'-P energy: -81.745 bonds (distance) P-C4' energy: -95.986 flat angles C4'-P-C4' energy: -114.307 flat angles P-C4'-P energy: -73.152 tors. eta vs tors. theta energy: -144.228 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 587 Temperature: 1.100000 Total energy: -1560.484252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.484252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.489491 (E_RNA) where: Base-Base interactions energy: -1095.393 where: short stacking energy: -461.535 Base-Backbone interact. energy: -2.879 local terms energy: -466.217150 where: bonds (distance) C4'-P energy: -78.034 bonds (distance) P-C4' energy: -82.519 flat angles C4'-P-C4' energy: -107.425 flat angles P-C4'-P energy: -59.071 tors. eta vs tors. theta energy: -139.167 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 587 Temperature: 1.150000 Total energy: -1514.273310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.273310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.432145 (E_RNA) where: Base-Base interactions energy: -1064.994 where: short stacking energy: -422.486 Base-Backbone interact. energy: 3.784 local terms energy: -454.222953 where: bonds (distance) C4'-P energy: -104.884 bonds (distance) P-C4' energy: -86.220 flat angles C4'-P-C4' energy: -87.291 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -124.386 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 587 Temperature: 1.200000 Total energy: -1462.029328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.029328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.182537 (E_RNA) where: Base-Base interactions energy: -1030.305 where: short stacking energy: -415.526 Base-Backbone interact. energy: -2.229 local terms energy: -431.648640 where: bonds (distance) C4'-P energy: -80.197 bonds (distance) P-C4' energy: -104.821 flat angles C4'-P-C4' energy: -83.158 flat angles P-C4'-P energy: -52.899 tors. eta vs tors. theta energy: -110.574 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 587 Temperature: 1.250000 Total energy: -1413.323581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.323581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.938681 (E_RNA) where: Base-Base interactions energy: -983.182 where: short stacking energy: -392.628 Base-Backbone interact. energy: -0.866 local terms energy: -430.890491 where: bonds (distance) C4'-P energy: -88.046 bonds (distance) P-C4' energy: -90.333 flat angles C4'-P-C4' energy: -96.693 flat angles P-C4'-P energy: -52.856 tors. eta vs tors. theta energy: -102.962 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 587 Temperature: 1.300000 Total energy: -1252.623902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.623902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.791489 (E_RNA) where: Base-Base interactions energy: -877.686 where: short stacking energy: -332.571 Base-Backbone interact. energy: -0.040 local terms energy: -382.065595 where: bonds (distance) C4'-P energy: -78.536 bonds (distance) P-C4' energy: -80.613 flat angles C4'-P-C4' energy: -92.558 flat angles P-C4'-P energy: -57.464 tors. eta vs tors. theta energy: -72.894 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 587 Temperature: 1.350000 Total energy: -1243.637492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.637492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.983751 (E_RNA) where: Base-Base interactions energy: -887.936 where: short stacking energy: -345.636 Base-Backbone interact. energy: -2.451 local terms energy: -359.597153 where: bonds (distance) C4'-P energy: -67.782 bonds (distance) P-C4' energy: -76.118 flat angles C4'-P-C4' energy: -88.309 flat angles P-C4'-P energy: -53.729 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 588 Temperature: 0.900000 Total energy: -1877.532380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.532380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.285128 (E_RNA) where: Base-Base interactions energy: -1302.885 where: short stacking energy: -555.200 Base-Backbone interact. energy: -2.863 local terms energy: -577.536479 where: bonds (distance) C4'-P energy: -103.422 bonds (distance) P-C4' energy: -98.866 flat angles C4'-P-C4' energy: -119.726 flat angles P-C4'-P energy: -83.160 tors. eta vs tors. theta energy: -172.362 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 588 Temperature: 0.950000 Total energy: -1782.182329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.182329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.924951 (E_RNA) where: Base-Base interactions energy: -1237.707 where: short stacking energy: -503.741 Base-Backbone interact. energy: -2.853 local terms energy: -546.364633 where: bonds (distance) C4'-P energy: -92.783 bonds (distance) P-C4' energy: -108.766 flat angles C4'-P-C4' energy: -119.121 flat angles P-C4'-P energy: -83.355 tors. eta vs tors. theta energy: -142.340 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 588 Temperature: 1.000000 Total energy: -1742.934903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.934903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.234383 (E_RNA) where: Base-Base interactions energy: -1234.282 where: short stacking energy: -500.726 Base-Backbone interact. energy: -2.207 local terms energy: -507.744955 where: bonds (distance) C4'-P energy: -100.932 bonds (distance) P-C4' energy: -88.149 flat angles C4'-P-C4' energy: -104.535 flat angles P-C4'-P energy: -67.673 tors. eta vs tors. theta energy: -146.456 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 588 Temperature: 1.050000 Total energy: -1683.871046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.871046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.430086 (E_RNA) where: Base-Base interactions energy: -1169.379 where: short stacking energy: -501.166 Base-Backbone interact. energy: -0.469 local terms energy: -515.581897 where: bonds (distance) C4'-P energy: -89.571 bonds (distance) P-C4' energy: -99.959 flat angles C4'-P-C4' energy: -115.170 flat angles P-C4'-P energy: -78.359 tors. eta vs tors. theta energy: -132.523 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 588 Temperature: 1.100000 Total energy: -1595.842959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.842959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.491346 (E_RNA) where: Base-Base interactions energy: -1093.380 where: short stacking energy: -445.478 Base-Backbone interact. energy: -1.244 local terms energy: -504.867315 where: bonds (distance) C4'-P energy: -103.267 bonds (distance) P-C4' energy: -89.230 flat angles C4'-P-C4' energy: -115.378 flat angles P-C4'-P energy: -68.449 tors. eta vs tors. theta energy: -128.543 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 588 Temperature: 1.150000 Total energy: -1544.906442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.906442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.893135 (E_RNA) where: Base-Base interactions energy: -1087.496 where: short stacking energy: -421.208 Base-Backbone interact. energy: 0.161 local terms energy: -462.558780 where: bonds (distance) C4'-P energy: -87.872 bonds (distance) P-C4' energy: -76.142 flat angles C4'-P-C4' energy: -104.145 flat angles P-C4'-P energy: -70.383 tors. eta vs tors. theta energy: -124.017 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 588 Temperature: 1.200000 Total energy: -1423.648637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.648637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.424770 (E_RNA) where: Base-Base interactions energy: -999.614 where: short stacking energy: -430.284 Base-Backbone interact. energy: 1.487 local terms energy: -430.298170 where: bonds (distance) C4'-P energy: -65.300 bonds (distance) P-C4' energy: -93.194 flat angles C4'-P-C4' energy: -97.856 flat angles P-C4'-P energy: -54.040 tors. eta vs tors. theta energy: -119.909 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 588 Temperature: 1.250000 Total energy: -1388.136448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.136448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.823896 (E_RNA) where: Base-Base interactions energy: -998.835 where: short stacking energy: -421.020 Base-Backbone interact. energy: 0.604 local terms energy: -392.593556 where: bonds (distance) C4'-P energy: -72.839 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -95.125 flat angles P-C4'-P energy: -53.918 tors. eta vs tors. theta energy: -106.570 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 588 Temperature: 1.300000 Total energy: -1301.532255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.532255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.669211 (E_RNA) where: Base-Base interactions energy: -916.855 where: short stacking energy: -374.765 Base-Backbone interact. energy: 9.554 local terms energy: -404.368332 where: bonds (distance) C4'-P energy: -85.663 bonds (distance) P-C4' energy: -91.138 flat angles C4'-P-C4' energy: -87.788 flat angles P-C4'-P energy: -56.688 tors. eta vs tors. theta energy: -83.092 Dist. restrs. and SS energy: 10.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 588 Temperature: 1.350000 Total energy: -1258.801388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.801388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.161353 (E_RNA) where: Base-Base interactions energy: -899.349 where: short stacking energy: -358.647 Base-Backbone interact. energy: 5.673 local terms energy: -376.485474 where: bonds (distance) C4'-P energy: -74.525 bonds (distance) P-C4' energy: -91.164 flat angles C4'-P-C4' energy: -74.464 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -92.865 Dist. restrs. and SS energy: 11.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 589 Temperature: 0.900000 Total energy: -1852.809712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.809712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.845936 (E_RNA) where: Base-Base interactions energy: -1284.844 where: short stacking energy: -544.371 Base-Backbone interact. energy: -2.281 local terms energy: -572.721214 where: bonds (distance) C4'-P energy: -100.798 bonds (distance) P-C4' energy: -104.087 flat angles C4'-P-C4' energy: -126.034 flat angles P-C4'-P energy: -85.655 tors. eta vs tors. theta energy: -156.147 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 589 Temperature: 0.950000 Total energy: -1789.555802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.555802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.524354 (E_RNA) where: Base-Base interactions energy: -1261.118 where: short stacking energy: -507.630 Base-Backbone interact. energy: -2.977 local terms energy: -531.429602 where: bonds (distance) C4'-P energy: -105.616 bonds (distance) P-C4' energy: -101.678 flat angles C4'-P-C4' energy: -111.307 flat angles P-C4'-P energy: -64.447 tors. eta vs tors. theta energy: -148.381 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 589 Temperature: 1.000000 Total energy: -1784.670217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.670217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.476144 (E_RNA) where: Base-Base interactions energy: -1256.440 where: short stacking energy: -533.363 Base-Backbone interact. energy: -1.732 local terms energy: -527.304582 where: bonds (distance) C4'-P energy: -91.926 bonds (distance) P-C4' energy: -99.057 flat angles C4'-P-C4' energy: -114.657 flat angles P-C4'-P energy: -64.942 tors. eta vs tors. theta energy: -156.722 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 589 Temperature: 1.050000 Total energy: -1657.368856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.368856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.544023 (E_RNA) where: Base-Base interactions energy: -1162.236 where: short stacking energy: -476.209 Base-Backbone interact. energy: 3.099 local terms energy: -500.407437 where: bonds (distance) C4'-P energy: -98.444 bonds (distance) P-C4' energy: -97.267 flat angles C4'-P-C4' energy: -101.839 flat angles P-C4'-P energy: -62.423 tors. eta vs tors. theta energy: -140.435 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 589 Temperature: 1.100000 Total energy: -1625.175159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.175159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.578257 (E_RNA) where: Base-Base interactions energy: -1108.679 where: short stacking energy: -464.519 Base-Backbone interact. energy: -0.395 local terms energy: -521.503734 where: bonds (distance) C4'-P energy: -89.210 bonds (distance) P-C4' energy: -96.993 flat angles C4'-P-C4' energy: -119.861 flat angles P-C4'-P energy: -78.998 tors. eta vs tors. theta energy: -136.442 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 589 Temperature: 1.150000 Total energy: -1515.546777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.546777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.557618 (E_RNA) where: Base-Base interactions energy: -1064.368 where: short stacking energy: -434.197 Base-Backbone interact. energy: -3.658 local terms energy: -451.530961 where: bonds (distance) C4'-P energy: -84.835 bonds (distance) P-C4' energy: -84.310 flat angles C4'-P-C4' energy: -99.277 flat angles P-C4'-P energy: -59.829 tors. eta vs tors. theta energy: -123.279 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 589 Temperature: 1.200000 Total energy: -1424.116181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.116181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.086570 (E_RNA) where: Base-Base interactions energy: -984.399 where: short stacking energy: -404.247 Base-Backbone interact. energy: -1.048 local terms energy: -441.639982 where: bonds (distance) C4'-P energy: -70.043 bonds (distance) P-C4' energy: -100.157 flat angles C4'-P-C4' energy: -95.571 flat angles P-C4'-P energy: -66.260 tors. eta vs tors. theta energy: -109.609 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 589 Temperature: 1.250000 Total energy: -1441.441198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.441198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.214875 (E_RNA) where: Base-Base interactions energy: -991.990 where: short stacking energy: -437.468 Base-Backbone interact. energy: 0.079 local terms energy: -452.303763 where: bonds (distance) C4'-P energy: -100.152 bonds (distance) P-C4' energy: -76.863 flat angles C4'-P-C4' energy: -98.168 flat angles P-C4'-P energy: -51.974 tors. eta vs tors. theta energy: -125.147 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 589 Temperature: 1.300000 Total energy: -1305.712394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.712394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.777908 (E_RNA) where: Base-Base interactions energy: -911.354 where: short stacking energy: -369.898 Base-Backbone interact. energy: -0.568 local terms energy: -403.856107 where: bonds (distance) C4'-P energy: -91.267 bonds (distance) P-C4' energy: -100.054 flat angles C4'-P-C4' energy: -67.783 flat angles P-C4'-P energy: -61.761 tors. eta vs tors. theta energy: -82.991 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 589 Temperature: 1.350000 Total energy: -1241.455288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.455288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.127521 (E_RNA) where: Base-Base interactions energy: -862.996 where: short stacking energy: -347.010 Base-Backbone interact. energy: 3.923 local terms energy: -388.054452 where: bonds (distance) C4'-P energy: -77.146 bonds (distance) P-C4' energy: -88.107 flat angles C4'-P-C4' energy: -73.904 flat angles P-C4'-P energy: -52.644 tors. eta vs tors. theta energy: -96.253 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 590 Temperature: 0.900000 Total energy: -1850.911344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.911344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.944518 (E_RNA) where: Base-Base interactions energy: -1288.866 where: short stacking energy: -543.660 Base-Backbone interact. energy: -1.740 local terms energy: -567.338909 where: bonds (distance) C4'-P energy: -93.921 bonds (distance) P-C4' energy: -108.650 flat angles C4'-P-C4' energy: -122.764 flat angles P-C4'-P energy: -87.032 tors. eta vs tors. theta energy: -154.973 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 590 Temperature: 0.950000 Total energy: -1793.206696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.206696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.529268 (E_RNA) where: Base-Base interactions energy: -1248.947 where: short stacking energy: -526.355 Base-Backbone interact. energy: -3.548 local terms energy: -544.034395 where: bonds (distance) C4'-P energy: -104.549 bonds (distance) P-C4' energy: -92.324 flat angles C4'-P-C4' energy: -123.368 flat angles P-C4'-P energy: -77.414 tors. eta vs tors. theta energy: -146.379 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 590 Temperature: 1.000000 Total energy: -1765.607508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.607508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.334728 (E_RNA) where: Base-Base interactions energy: -1222.812 where: short stacking energy: -521.928 Base-Backbone interact. energy: 0.011 local terms energy: -545.534238 where: bonds (distance) C4'-P energy: -95.809 bonds (distance) P-C4' energy: -100.039 flat angles C4'-P-C4' energy: -115.738 flat angles P-C4'-P energy: -75.388 tors. eta vs tors. theta energy: -158.560 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 590 Temperature: 1.050000 Total energy: -1660.159709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.159709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.193380 (E_RNA) where: Base-Base interactions energy: -1160.285 where: short stacking energy: -498.354 Base-Backbone interact. energy: 2.148 local terms energy: -504.056364 where: bonds (distance) C4'-P energy: -76.630 bonds (distance) P-C4' energy: -100.998 flat angles C4'-P-C4' energy: -106.407 flat angles P-C4'-P energy: -74.250 tors. eta vs tors. theta energy: -145.771 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 590 Temperature: 1.100000 Total energy: -1600.164128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.164128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.948878 (E_RNA) where: Base-Base interactions energy: -1111.965 where: short stacking energy: -466.064 Base-Backbone interact. energy: -2.970 local terms energy: -489.013686 where: bonds (distance) C4'-P energy: -98.273 bonds (distance) P-C4' energy: -80.097 flat angles C4'-P-C4' energy: -108.612 flat angles P-C4'-P energy: -70.272 tors. eta vs tors. theta energy: -131.760 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 590 Temperature: 1.150000 Total energy: -1490.336940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.336940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.639963 (E_RNA) where: Base-Base interactions energy: -1013.757 where: short stacking energy: -440.295 Base-Backbone interact. energy: -0.448 local terms energy: -483.434944 where: bonds (distance) C4'-P energy: -94.191 bonds (distance) P-C4' energy: -94.873 flat angles C4'-P-C4' energy: -104.032 flat angles P-C4'-P energy: -62.011 tors. eta vs tors. theta energy: -128.328 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 590 Temperature: 1.200000 Total energy: -1449.312387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.312387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.184460 (E_RNA) where: Base-Base interactions energy: -1006.131 where: short stacking energy: -419.171 Base-Backbone interact. energy: -2.825 local terms energy: -443.228115 where: bonds (distance) C4'-P energy: -89.067 bonds (distance) P-C4' energy: -80.506 flat angles C4'-P-C4' energy: -96.157 flat angles P-C4'-P energy: -60.032 tors. eta vs tors. theta energy: -117.467 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 590 Temperature: 1.250000 Total energy: -1420.283120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.283120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.664434 (E_RNA) where: Base-Base interactions energy: -960.795 where: short stacking energy: -390.276 Base-Backbone interact. energy: -1.647 local terms energy: -463.222306 where: bonds (distance) C4'-P energy: -86.148 bonds (distance) P-C4' energy: -102.486 flat angles C4'-P-C4' energy: -98.256 flat angles P-C4'-P energy: -64.189 tors. eta vs tors. theta energy: -112.143 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 590 Temperature: 1.300000 Total energy: -1323.811709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.811709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.843362 (E_RNA) where: Base-Base interactions energy: -937.618 where: short stacking energy: -380.464 Base-Backbone interact. energy: -1.929 local terms energy: -389.295657 where: bonds (distance) C4'-P energy: -89.222 bonds (distance) P-C4' energy: -78.352 flat angles C4'-P-C4' energy: -82.291 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -98.636 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 590 Temperature: 1.350000 Total energy: -1284.774754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.774754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.030797 (E_RNA) where: Base-Base interactions energy: -895.387 where: short stacking energy: -361.676 Base-Backbone interact. energy: -1.624 local terms energy: -394.018928 where: bonds (distance) C4'-P energy: -87.934 bonds (distance) P-C4' energy: -66.602 flat angles C4'-P-C4' energy: -84.487 flat angles P-C4'-P energy: -59.330 tors. eta vs tors. theta energy: -95.666 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 591 Temperature: 0.900000 Total energy: -1873.081999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.081999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.783843 (E_RNA) where: Base-Base interactions energy: -1301.535 where: short stacking energy: -532.412 Base-Backbone interact. energy: -1.753 local terms energy: -576.495484 where: bonds (distance) C4'-P energy: -92.385 bonds (distance) P-C4' energy: -108.814 flat angles C4'-P-C4' energy: -123.612 flat angles P-C4'-P energy: -91.093 tors. eta vs tors. theta energy: -160.590 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 591 Temperature: 0.950000 Total energy: -1810.205009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.205009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.077372 (E_RNA) where: Base-Base interactions energy: -1264.663 where: short stacking energy: -535.166 Base-Backbone interact. energy: -2.726 local terms energy: -543.688490 where: bonds (distance) C4'-P energy: -106.612 bonds (distance) P-C4' energy: -96.866 flat angles C4'-P-C4' energy: -113.900 flat angles P-C4'-P energy: -74.317 tors. eta vs tors. theta energy: -151.995 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 591 Temperature: 1.000000 Total energy: -1777.633713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.633713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.333324 (E_RNA) where: Base-Base interactions energy: -1236.875 where: short stacking energy: -525.190 Base-Backbone interact. energy: -1.069 local terms energy: -541.389721 where: bonds (distance) C4'-P energy: -101.456 bonds (distance) P-C4' energy: -91.793 flat angles C4'-P-C4' energy: -115.185 flat angles P-C4'-P energy: -75.826 tors. eta vs tors. theta energy: -157.130 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 591 Temperature: 1.050000 Total energy: -1721.150231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.150231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.535579 (E_RNA) where: Base-Base interactions energy: -1194.450 where: short stacking energy: -506.682 Base-Backbone interact. energy: -0.472 local terms energy: -527.613964 where: bonds (distance) C4'-P energy: -90.433 bonds (distance) P-C4' energy: -106.150 flat angles C4'-P-C4' energy: -108.968 flat angles P-C4'-P energy: -76.013 tors. eta vs tors. theta energy: -146.051 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 591 Temperature: 1.100000 Total energy: -1617.029813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.029813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.222410 (E_RNA) where: Base-Base interactions energy: -1113.047 where: short stacking energy: -471.416 Base-Backbone interact. energy: -3.490 local terms energy: -505.685174 where: bonds (distance) C4'-P energy: -92.422 bonds (distance) P-C4' energy: -104.223 flat angles C4'-P-C4' energy: -109.273 flat angles P-C4'-P energy: -62.948 tors. eta vs tors. theta energy: -136.820 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 591 Temperature: 1.150000 Total energy: -1493.228648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.228648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.084682 (E_RNA) where: Base-Base interactions energy: -1019.808 where: short stacking energy: -422.346 Base-Backbone interact. energy: -0.509 local terms energy: -475.767770 where: bonds (distance) C4'-P energy: -98.407 bonds (distance) P-C4' energy: -93.361 flat angles C4'-P-C4' energy: -100.167 flat angles P-C4'-P energy: -66.416 tors. eta vs tors. theta energy: -117.418 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 591 Temperature: 1.200000 Total energy: -1469.327664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.327664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.416400 (E_RNA) where: Base-Base interactions energy: -1046.932 where: short stacking energy: -429.666 Base-Backbone interact. energy: -2.896 local terms energy: -426.588406 where: bonds (distance) C4'-P energy: -71.153 bonds (distance) P-C4' energy: -94.695 flat angles C4'-P-C4' energy: -86.419 flat angles P-C4'-P energy: -57.146 tors. eta vs tors. theta energy: -117.175 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 591 Temperature: 1.250000 Total energy: -1357.604155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.604155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.747315 (E_RNA) where: Base-Base interactions energy: -936.438 where: short stacking energy: -367.595 Base-Backbone interact. energy: 2.553 local terms energy: -433.862162 where: bonds (distance) C4'-P energy: -96.935 bonds (distance) P-C4' energy: -85.760 flat angles C4'-P-C4' energy: -90.165 flat angles P-C4'-P energy: -49.874 tors. eta vs tors. theta energy: -111.128 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 591 Temperature: 1.300000 Total energy: -1284.816750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.816750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.305324 (E_RNA) where: Base-Base interactions energy: -885.307 where: short stacking energy: -355.524 Base-Backbone interact. energy: 0.302 local terms energy: -406.299987 where: bonds (distance) C4'-P energy: -83.938 bonds (distance) P-C4' energy: -81.595 flat angles C4'-P-C4' energy: -87.544 flat angles P-C4'-P energy: -61.730 tors. eta vs tors. theta energy: -91.493 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 591 Temperature: 1.350000 Total energy: -1274.418809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.418809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.710803 (E_RNA) where: Base-Base interactions energy: -893.638 where: short stacking energy: -354.886 Base-Backbone interact. energy: -2.569 local terms energy: -389.503290 where: bonds (distance) C4'-P energy: -85.209 bonds (distance) P-C4' energy: -80.531 flat angles C4'-P-C4' energy: -81.809 flat angles P-C4'-P energy: -54.679 tors. eta vs tors. theta energy: -87.275 Dist. restrs. and SS energy: 11.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 592 Temperature: 0.900000 Total energy: -1857.365431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.365431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.606431 (E_RNA) where: Base-Base interactions energy: -1292.902 where: short stacking energy: -559.114 Base-Backbone interact. energy: -0.902 local terms energy: -572.802566 where: bonds (distance) C4'-P energy: -91.922 bonds (distance) P-C4' energy: -110.206 flat angles C4'-P-C4' energy: -123.946 flat angles P-C4'-P energy: -81.581 tors. eta vs tors. theta energy: -165.148 Dist. restrs. and SS energy: 9.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 592 Temperature: 0.950000 Total energy: -1815.436905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.436905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.332500 (E_RNA) where: Base-Base interactions energy: -1268.662 where: short stacking energy: -540.792 Base-Backbone interact. energy: -1.828 local terms energy: -546.843138 where: bonds (distance) C4'-P energy: -97.981 bonds (distance) P-C4' energy: -108.589 flat angles C4'-P-C4' energy: -119.054 flat angles P-C4'-P energy: -72.953 tors. eta vs tors. theta energy: -148.266 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 592 Temperature: 1.000000 Total energy: -1764.422749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.422749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.856156 (E_RNA) where: Base-Base interactions energy: -1233.597 where: short stacking energy: -506.323 Base-Backbone interact. energy: -3.773 local terms energy: -528.486224 where: bonds (distance) C4'-P energy: -106.068 bonds (distance) P-C4' energy: -99.768 flat angles C4'-P-C4' energy: -109.005 flat angles P-C4'-P energy: -63.936 tors. eta vs tors. theta energy: -149.709 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 592 Temperature: 1.050000 Total energy: -1693.811687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.811687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.128071 (E_RNA) where: Base-Base interactions energy: -1182.031 where: short stacking energy: -515.803 Base-Backbone interact. energy: -1.174 local terms energy: -511.923891 where: bonds (distance) C4'-P energy: -95.558 bonds (distance) P-C4' energy: -79.938 flat angles C4'-P-C4' energy: -104.434 flat angles P-C4'-P energy: -82.140 tors. eta vs tors. theta energy: -149.854 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 592 Temperature: 1.100000 Total energy: -1598.446990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.446990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.892469 (E_RNA) where: Base-Base interactions energy: -1127.101 where: short stacking energy: -465.824 Base-Backbone interact. energy: 1.019 local terms energy: -478.810421 where: bonds (distance) C4'-P energy: -96.622 bonds (distance) P-C4' energy: -93.458 flat angles C4'-P-C4' energy: -91.790 flat angles P-C4'-P energy: -63.940 tors. eta vs tors. theta energy: -133.000 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 592 Temperature: 1.150000 Total energy: -1527.110847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.110847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.501716 (E_RNA) where: Base-Base interactions energy: -1069.996 where: short stacking energy: -418.290 Base-Backbone interact. energy: -0.236 local terms energy: -459.269797 where: bonds (distance) C4'-P energy: -71.511 bonds (distance) P-C4' energy: -102.203 flat angles C4'-P-C4' energy: -100.156 flat angles P-C4'-P energy: -70.282 tors. eta vs tors. theta energy: -115.118 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 592 Temperature: 1.200000 Total energy: -1432.489895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.489895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.612811 (E_RNA) where: Base-Base interactions energy: -988.317 where: short stacking energy: -396.623 Base-Backbone interact. energy: 1.595 local terms energy: -448.890388 where: bonds (distance) C4'-P energy: -101.980 bonds (distance) P-C4' energy: -76.282 flat angles C4'-P-C4' energy: -99.568 flat angles P-C4'-P energy: -59.128 tors. eta vs tors. theta energy: -111.931 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 592 Temperature: 1.250000 Total energy: -1430.129462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.129462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.604233 (E_RNA) where: Base-Base interactions energy: -989.700 where: short stacking energy: -389.783 Base-Backbone interact. energy: -0.056 local terms energy: -441.847755 where: bonds (distance) C4'-P energy: -97.863 bonds (distance) P-C4' energy: -92.343 flat angles C4'-P-C4' energy: -92.394 flat angles P-C4'-P energy: -52.816 tors. eta vs tors. theta energy: -106.431 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 592 Temperature: 1.300000 Total energy: -1296.348276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.348276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.910593 (E_RNA) where: Base-Base interactions energy: -936.393 where: short stacking energy: -365.931 Base-Backbone interact. energy: 0.625 local terms energy: -371.141862 where: bonds (distance) C4'-P energy: -70.419 bonds (distance) P-C4' energy: -76.578 flat angles C4'-P-C4' energy: -85.538 flat angles P-C4'-P energy: -44.572 tors. eta vs tors. theta energy: -94.035 Dist. restrs. and SS energy: 10.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 592 Temperature: 1.350000 Total energy: -1247.639109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.639109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.666244 (E_RNA) where: Base-Base interactions energy: -898.057 where: short stacking energy: -344.211 Base-Backbone interact. energy: 3.676 local terms energy: -363.285418 where: bonds (distance) C4'-P energy: -85.286 bonds (distance) P-C4' energy: -66.617 flat angles C4'-P-C4' energy: -81.003 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -85.192 Dist. restrs. and SS energy: 10.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 593 Temperature: 0.900000 Total energy: -1863.038938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.038938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.770873 (E_RNA) where: Base-Base interactions energy: -1286.447 where: short stacking energy: -540.745 Base-Backbone interact. energy: -0.207 local terms energy: -583.117082 where: bonds (distance) C4'-P energy: -106.745 bonds (distance) P-C4' energy: -104.765 flat angles C4'-P-C4' energy: -126.140 flat angles P-C4'-P energy: -79.746 tors. eta vs tors. theta energy: -165.722 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 593 Temperature: 0.950000 Total energy: -1787.404028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.404028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.767268 (E_RNA) where: Base-Base interactions energy: -1258.790 where: short stacking energy: -521.086 Base-Backbone interact. energy: -2.008 local terms energy: -527.969343 where: bonds (distance) C4'-P energy: -84.054 bonds (distance) P-C4' energy: -111.826 flat angles C4'-P-C4' energy: -108.573 flat angles P-C4'-P energy: -69.085 tors. eta vs tors. theta energy: -154.431 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 593 Temperature: 1.000000 Total energy: -1752.426468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.426468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.268655 (E_RNA) where: Base-Base interactions energy: -1239.978 where: short stacking energy: -499.465 Base-Backbone interact. energy: -3.044 local terms energy: -510.246765 where: bonds (distance) C4'-P energy: -96.920 bonds (distance) P-C4' energy: -98.581 flat angles C4'-P-C4' energy: -107.325 flat angles P-C4'-P energy: -64.413 tors. eta vs tors. theta energy: -143.007 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 593 Temperature: 1.050000 Total energy: -1674.253456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.253456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.047174 (E_RNA) where: Base-Base interactions energy: -1166.798 where: short stacking energy: -495.859 Base-Backbone interact. energy: -4.606 local terms energy: -505.643085 where: bonds (distance) C4'-P energy: -96.137 bonds (distance) P-C4' energy: -94.624 flat angles C4'-P-C4' energy: -99.183 flat angles P-C4'-P energy: -76.661 tors. eta vs tors. theta energy: -139.038 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 593 Temperature: 1.100000 Total energy: -1616.219454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.219454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.598842 (E_RNA) where: Base-Base interactions energy: -1127.851 where: short stacking energy: -461.871 Base-Backbone interact. energy: -2.542 local terms energy: -490.205891 where: bonds (distance) C4'-P energy: -96.553 bonds (distance) P-C4' energy: -92.257 flat angles C4'-P-C4' energy: -108.700 flat angles P-C4'-P energy: -60.601 tors. eta vs tors. theta energy: -132.095 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 593 Temperature: 1.150000 Total energy: -1476.189501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.189501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.449562 (E_RNA) where: Base-Base interactions energy: -1005.380 where: short stacking energy: -403.119 Base-Backbone interact. energy: 2.075 local terms energy: -477.144045 where: bonds (distance) C4'-P energy: -92.105 bonds (distance) P-C4' energy: -89.883 flat angles C4'-P-C4' energy: -113.796 flat angles P-C4'-P energy: -66.604 tors. eta vs tors. theta energy: -114.756 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 593 Temperature: 1.200000 Total energy: -1413.860423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.860423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.729933 (E_RNA) where: Base-Base interactions energy: -990.784 where: short stacking energy: -406.108 Base-Backbone interact. energy: -1.534 local terms energy: -424.411049 where: bonds (distance) C4'-P energy: -76.130 bonds (distance) P-C4' energy: -88.728 flat angles C4'-P-C4' energy: -88.923 flat angles P-C4'-P energy: -67.527 tors. eta vs tors. theta energy: -103.102 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 593 Temperature: 1.250000 Total energy: -1425.414630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.414630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.420212 (E_RNA) where: Base-Base interactions energy: -986.580 where: short stacking energy: -426.819 Base-Backbone interact. energy: 3.602 local terms energy: -444.442050 where: bonds (distance) C4'-P energy: -78.857 bonds (distance) P-C4' energy: -83.401 flat angles C4'-P-C4' energy: -104.098 flat angles P-C4'-P energy: -62.172 tors. eta vs tors. theta energy: -115.913 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 593 Temperature: 1.300000 Total energy: -1308.748391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.748391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.702542 (E_RNA) where: Base-Base interactions energy: -901.267 where: short stacking energy: -379.832 Base-Backbone interact. energy: 4.415 local terms energy: -419.850834 where: bonds (distance) C4'-P energy: -85.439 bonds (distance) P-C4' energy: -93.849 flat angles C4'-P-C4' energy: -86.552 flat angles P-C4'-P energy: -51.658 tors. eta vs tors. theta energy: -102.353 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 593 Temperature: 1.350000 Total energy: -1283.544434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.544434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.485980 (E_RNA) where: Base-Base interactions energy: -905.426 where: short stacking energy: -350.968 Base-Backbone interact. energy: -3.211 local terms energy: -382.849206 where: bonds (distance) C4'-P energy: -66.127 bonds (distance) P-C4' energy: -95.247 flat angles C4'-P-C4' energy: -86.455 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -92.181 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 594 Temperature: 0.900000 Total energy: -1885.122810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.122810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.625513 (E_RNA) where: Base-Base interactions energy: -1305.033 where: short stacking energy: -554.368 Base-Backbone interact. energy: -1.140 local terms energy: -585.452509 where: bonds (distance) C4'-P energy: -96.902 bonds (distance) P-C4' energy: -114.570 flat angles C4'-P-C4' energy: -128.460 flat angles P-C4'-P energy: -80.376 tors. eta vs tors. theta energy: -165.145 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 594 Temperature: 0.950000 Total energy: -1794.337973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.337973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.319617 (E_RNA) where: Base-Base interactions energy: -1267.305 where: short stacking energy: -527.547 Base-Backbone interact. energy: -3.133 local terms energy: -524.881603 where: bonds (distance) C4'-P energy: -80.495 bonds (distance) P-C4' energy: -108.541 flat angles C4'-P-C4' energy: -102.900 flat angles P-C4'-P energy: -77.754 tors. eta vs tors. theta energy: -155.191 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 594 Temperature: 1.000000 Total energy: -1729.211712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.211712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.785479 (E_RNA) where: Base-Base interactions energy: -1214.140 where: short stacking energy: -508.958 Base-Backbone interact. energy: -1.669 local terms energy: -513.976115 where: bonds (distance) C4'-P energy: -97.083 bonds (distance) P-C4' energy: -100.963 flat angles C4'-P-C4' energy: -111.474 flat angles P-C4'-P energy: -64.154 tors. eta vs tors. theta energy: -140.303 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 594 Temperature: 1.050000 Total energy: -1677.208447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.208447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.889910 (E_RNA) where: Base-Base interactions energy: -1150.094 where: short stacking energy: -478.568 Base-Backbone interact. energy: -0.297 local terms energy: -529.498639 where: bonds (distance) C4'-P energy: -104.652 bonds (distance) P-C4' energy: -106.509 flat angles C4'-P-C4' energy: -101.701 flat angles P-C4'-P energy: -76.760 tors. eta vs tors. theta energy: -139.876 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 594 Temperature: 1.100000 Total energy: -1575.383277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.383277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.612075 (E_RNA) where: Base-Base interactions energy: -1068.169 where: short stacking energy: -434.749 Base-Backbone interact. energy: -3.699 local terms energy: -507.743703 where: bonds (distance) C4'-P energy: -97.108 bonds (distance) P-C4' energy: -91.989 flat angles C4'-P-C4' energy: -111.893 flat angles P-C4'-P energy: -79.337 tors. eta vs tors. theta energy: -127.417 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 594 Temperature: 1.150000 Total energy: -1468.420318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.420318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.951629 (E_RNA) where: Base-Base interactions energy: -990.897 where: short stacking energy: -416.376 Base-Backbone interact. energy: -1.743 local terms energy: -478.311609 where: bonds (distance) C4'-P energy: -89.946 bonds (distance) P-C4' energy: -88.348 flat angles C4'-P-C4' energy: -106.409 flat angles P-C4'-P energy: -77.401 tors. eta vs tors. theta energy: -116.207 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 594 Temperature: 1.200000 Total energy: -1432.339185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.339185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.506709 (E_RNA) where: Base-Base interactions energy: -980.496 where: short stacking energy: -402.760 Base-Backbone interact. energy: -2.521 local terms energy: -451.489581 where: bonds (distance) C4'-P energy: -88.012 bonds (distance) P-C4' energy: -96.044 flat angles C4'-P-C4' energy: -96.789 flat angles P-C4'-P energy: -58.191 tors. eta vs tors. theta energy: -112.453 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 594 Temperature: 1.250000 Total energy: -1396.330158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.330158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.714641 (E_RNA) where: Base-Base interactions energy: -969.813 where: short stacking energy: -404.065 Base-Backbone interact. energy: -1.330 local terms energy: -429.571200 where: bonds (distance) C4'-P energy: -90.945 bonds (distance) P-C4' energy: -88.235 flat angles C4'-P-C4' energy: -93.980 flat angles P-C4'-P energy: -57.989 tors. eta vs tors. theta energy: -98.422 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 594 Temperature: 1.300000 Total energy: -1325.770842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.770842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.284982 (E_RNA) where: Base-Base interactions energy: -923.043 where: short stacking energy: -376.705 Base-Backbone interact. energy: 0.727 local terms energy: -405.968837 where: bonds (distance) C4'-P energy: -81.613 bonds (distance) P-C4' energy: -69.157 flat angles C4'-P-C4' energy: -103.429 flat angles P-C4'-P energy: -58.298 tors. eta vs tors. theta energy: -93.472 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 594 Temperature: 1.350000 Total energy: -1236.166483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.166483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.116314 (E_RNA) where: Base-Base interactions energy: -850.126 where: short stacking energy: -333.556 Base-Backbone interact. energy: 2.056 local terms energy: -395.046385 where: bonds (distance) C4'-P energy: -87.332 bonds (distance) P-C4' energy: -90.248 flat angles C4'-P-C4' energy: -83.442 flat angles P-C4'-P energy: -54.059 tors. eta vs tors. theta energy: -79.966 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 595 Temperature: 0.900000 Total energy: -1866.257836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.257836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.864166 (E_RNA) where: Base-Base interactions energy: -1302.606 where: short stacking energy: -549.186 Base-Backbone interact. energy: 0.838 local terms energy: -573.095285 where: bonds (distance) C4'-P energy: -111.951 bonds (distance) P-C4' energy: -98.959 flat angles C4'-P-C4' energy: -124.078 flat angles P-C4'-P energy: -76.420 tors. eta vs tors. theta energy: -161.687 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 595 Temperature: 0.950000 Total energy: -1771.029005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.029005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.423343 (E_RNA) where: Base-Base interactions energy: -1227.397 where: short stacking energy: -518.802 Base-Backbone interact. energy: -3.607 local terms energy: -541.419644 where: bonds (distance) C4'-P energy: -94.239 bonds (distance) P-C4' energy: -101.182 flat angles C4'-P-C4' energy: -121.081 flat angles P-C4'-P energy: -77.369 tors. eta vs tors. theta energy: -147.548 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 595 Temperature: 1.000000 Total energy: -1743.350311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.350311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.539137 (E_RNA) where: Base-Base interactions energy: -1194.041 where: short stacking energy: -490.826 Base-Backbone interact. energy: -0.305 local terms energy: -552.192663 where: bonds (distance) C4'-P energy: -109.062 bonds (distance) P-C4' energy: -107.821 flat angles C4'-P-C4' energy: -118.660 flat angles P-C4'-P energy: -70.725 tors. eta vs tors. theta energy: -145.925 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 595 Temperature: 1.050000 Total energy: -1692.174543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.174543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.180722 (E_RNA) where: Base-Base interactions energy: -1181.542 where: short stacking energy: -497.551 Base-Backbone interact. energy: -2.363 local terms energy: -510.275834 where: bonds (distance) C4'-P energy: -95.976 bonds (distance) P-C4' energy: -102.719 flat angles C4'-P-C4' energy: -101.490 flat angles P-C4'-P energy: -72.320 tors. eta vs tors. theta energy: -137.770 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 595 Temperature: 1.100000 Total energy: -1563.292696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.292696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.998326 (E_RNA) where: Base-Base interactions energy: -1082.667 where: short stacking energy: -450.459 Base-Backbone interact. energy: -1.735 local terms energy: -484.596654 where: bonds (distance) C4'-P energy: -93.383 bonds (distance) P-C4' energy: -74.418 flat angles C4'-P-C4' energy: -117.740 flat angles P-C4'-P energy: -69.576 tors. eta vs tors. theta energy: -129.481 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 595 Temperature: 1.150000 Total energy: -1484.028439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.028439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.313846 (E_RNA) where: Base-Base interactions energy: -1009.175 where: short stacking energy: -423.011 Base-Backbone interact. energy: -4.869 local terms energy: -472.269830 where: bonds (distance) C4'-P energy: -91.121 bonds (distance) P-C4' energy: -96.998 flat angles C4'-P-C4' energy: -107.717 flat angles P-C4'-P energy: -58.627 tors. eta vs tors. theta energy: -117.807 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 595 Temperature: 1.200000 Total energy: -1444.017019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.017019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.058229 (E_RNA) where: Base-Base interactions energy: -984.199 where: short stacking energy: -441.408 Base-Backbone interact. energy: -1.896 local terms energy: -460.963459 where: bonds (distance) C4'-P energy: -71.995 bonds (distance) P-C4' energy: -75.394 flat angles C4'-P-C4' energy: -115.619 flat angles P-C4'-P energy: -70.822 tors. eta vs tors. theta energy: -127.133 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 595 Temperature: 1.250000 Total energy: -1353.683889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.683889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.773138 (E_RNA) where: Base-Base interactions energy: -944.694 where: short stacking energy: -376.825 Base-Backbone interact. energy: -0.525 local terms energy: -416.553881 where: bonds (distance) C4'-P energy: -78.469 bonds (distance) P-C4' energy: -81.077 flat angles C4'-P-C4' energy: -96.656 flat angles P-C4'-P energy: -52.342 tors. eta vs tors. theta energy: -108.010 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 595 Temperature: 1.300000 Total energy: -1367.014809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.014809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.936345 (E_RNA) where: Base-Base interactions energy: -956.619 where: short stacking energy: -386.266 Base-Backbone interact. energy: 4.086 local terms energy: -418.403073 where: bonds (distance) C4'-P energy: -83.164 bonds (distance) P-C4' energy: -97.991 flat angles C4'-P-C4' energy: -81.040 flat angles P-C4'-P energy: -50.998 tors. eta vs tors. theta energy: -105.210 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 595 Temperature: 1.350000 Total energy: -1275.423930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.423930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.126835 (E_RNA) where: Base-Base interactions energy: -912.595 where: short stacking energy: -371.385 Base-Backbone interact. energy: 1.157 local terms energy: -371.689004 where: bonds (distance) C4'-P energy: -69.456 bonds (distance) P-C4' energy: -84.284 flat angles C4'-P-C4' energy: -76.915 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -99.276 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 596 Temperature: 0.900000 Total energy: -1868.849319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.849319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.309065 (E_RNA) where: Base-Base interactions energy: -1305.950 where: short stacking energy: -562.220 Base-Backbone interact. energy: -2.048 local terms energy: -569.311315 where: bonds (distance) C4'-P energy: -99.434 bonds (distance) P-C4' energy: -107.692 flat angles C4'-P-C4' energy: -113.168 flat angles P-C4'-P energy: -82.775 tors. eta vs tors. theta energy: -166.243 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 596 Temperature: 0.950000 Total energy: -1808.077120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.077120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.280704 (E_RNA) where: Base-Base interactions energy: -1254.898 where: short stacking energy: -532.084 Base-Backbone interact. energy: -1.826 local terms energy: -552.557033 where: bonds (distance) C4'-P energy: -101.883 bonds (distance) P-C4' energy: -102.953 flat angles C4'-P-C4' energy: -110.673 flat angles P-C4'-P energy: -74.568 tors. eta vs tors. theta energy: -162.480 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 596 Temperature: 1.000000 Total energy: -1744.772231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.772231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.661384 (E_RNA) where: Base-Base interactions energy: -1197.415 where: short stacking energy: -481.416 Base-Backbone interact. energy: -2.828 local terms energy: -545.418696 where: bonds (distance) C4'-P energy: -95.657 bonds (distance) P-C4' energy: -108.873 flat angles C4'-P-C4' energy: -118.766 flat angles P-C4'-P energy: -78.817 tors. eta vs tors. theta energy: -143.306 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 596 Temperature: 1.050000 Total energy: -1715.872470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.872470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.163240 (E_RNA) where: Base-Base interactions energy: -1184.180 where: short stacking energy: -498.185 Base-Backbone interact. energy: -1.442 local terms energy: -531.541248 where: bonds (distance) C4'-P energy: -102.861 bonds (distance) P-C4' energy: -98.540 flat angles C4'-P-C4' energy: -110.802 flat angles P-C4'-P energy: -76.956 tors. eta vs tors. theta energy: -142.382 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 596 Temperature: 1.100000 Total energy: -1582.559534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.559534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.879479 (E_RNA) where: Base-Base interactions energy: -1096.678 where: short stacking energy: -448.685 Base-Backbone interact. energy: -3.518 local terms energy: -487.683493 where: bonds (distance) C4'-P energy: -96.620 bonds (distance) P-C4' energy: -96.299 flat angles C4'-P-C4' energy: -113.524 flat angles P-C4'-P energy: -60.204 tors. eta vs tors. theta energy: -121.036 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 596 Temperature: 1.150000 Total energy: -1517.298635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.298635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.353129 (E_RNA) where: Base-Base interactions energy: -1055.107 where: short stacking energy: -437.365 Base-Backbone interact. energy: -1.368 local terms energy: -462.878091 where: bonds (distance) C4'-P energy: -86.668 bonds (distance) P-C4' energy: -86.533 flat angles C4'-P-C4' energy: -100.723 flat angles P-C4'-P energy: -65.876 tors. eta vs tors. theta energy: -123.077 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 596 Temperature: 1.200000 Total energy: -1428.464591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.464591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.996023 (E_RNA) where: Base-Base interactions energy: -1000.034 where: short stacking energy: -401.590 Base-Backbone interact. energy: 8.437 local terms energy: -440.399651 where: bonds (distance) C4'-P energy: -89.683 bonds (distance) P-C4' energy: -93.202 flat angles C4'-P-C4' energy: -98.674 flat angles P-C4'-P energy: -63.049 tors. eta vs tors. theta energy: -95.792 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 596 Temperature: 1.250000 Total energy: -1322.644942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.644942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.204134 (E_RNA) where: Base-Base interactions energy: -913.417 where: short stacking energy: -360.349 Base-Backbone interact. energy: -3.356 local terms energy: -412.431108 where: bonds (distance) C4'-P energy: -102.592 bonds (distance) P-C4' energy: -73.494 flat angles C4'-P-C4' energy: -94.401 flat angles P-C4'-P energy: -53.958 tors. eta vs tors. theta energy: -87.985 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 596 Temperature: 1.300000 Total energy: -1327.206222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.206222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.306487 (E_RNA) where: Base-Base interactions energy: -918.733 where: short stacking energy: -354.668 Base-Backbone interact. energy: -2.707 local terms energy: -411.866481 where: bonds (distance) C4'-P energy: -84.135 bonds (distance) P-C4' energy: -86.224 flat angles C4'-P-C4' energy: -84.083 flat angles P-C4'-P energy: -50.011 tors. eta vs tors. theta energy: -107.413 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 596 Temperature: 1.350000 Total energy: -1333.150966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.150966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.012242 (E_RNA) where: Base-Base interactions energy: -953.335 where: short stacking energy: -376.542 Base-Backbone interact. energy: 2.320 local terms energy: -385.996920 where: bonds (distance) C4'-P energy: -64.173 bonds (distance) P-C4' energy: -84.377 flat angles C4'-P-C4' energy: -98.437 flat angles P-C4'-P energy: -47.283 tors. eta vs tors. theta energy: -91.727 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 597 Temperature: 0.900000 Total energy: -1863.717252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.717252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.515590 (E_RNA) where: Base-Base interactions energy: -1313.136 where: short stacking energy: -562.022 Base-Backbone interact. energy: -0.422 local terms energy: -556.957931 where: bonds (distance) C4'-P energy: -95.281 bonds (distance) P-C4' energy: -96.900 flat angles C4'-P-C4' energy: -117.548 flat angles P-C4'-P energy: -84.650 tors. eta vs tors. theta energy: -162.579 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 597 Temperature: 0.950000 Total energy: -1798.365313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.365313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.478615 (E_RNA) where: Base-Base interactions energy: -1267.143 where: short stacking energy: -518.882 Base-Backbone interact. energy: 0.010 local terms energy: -532.345113 where: bonds (distance) C4'-P energy: -91.030 bonds (distance) P-C4' energy: -110.291 flat angles C4'-P-C4' energy: -109.987 flat angles P-C4'-P energy: -69.019 tors. eta vs tors. theta energy: -152.020 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 597 Temperature: 1.000000 Total energy: -1750.178838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.178838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.807817 (E_RNA) where: Base-Base interactions energy: -1236.915 where: short stacking energy: -512.013 Base-Backbone interact. energy: -2.985 local terms energy: -511.908327 where: bonds (distance) C4'-P energy: -100.915 bonds (distance) P-C4' energy: -88.719 flat angles C4'-P-C4' energy: -108.030 flat angles P-C4'-P energy: -68.197 tors. eta vs tors. theta energy: -146.047 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 597 Temperature: 1.050000 Total energy: -1710.507099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.507099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.669585 (E_RNA) where: Base-Base interactions energy: -1193.064 where: short stacking energy: -504.963 Base-Backbone interact. energy: -1.026 local terms energy: -517.580272 where: bonds (distance) C4'-P energy: -97.196 bonds (distance) P-C4' energy: -92.335 flat angles C4'-P-C4' energy: -112.892 flat angles P-C4'-P energy: -69.144 tors. eta vs tors. theta energy: -146.012 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 597 Temperature: 1.100000 Total energy: -1599.192613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.192613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.152954 (E_RNA) where: Base-Base interactions energy: -1112.048 where: short stacking energy: -464.214 Base-Backbone interact. energy: -4.888 local terms energy: -486.217001 where: bonds (distance) C4'-P energy: -82.917 bonds (distance) P-C4' energy: -86.095 flat angles C4'-P-C4' energy: -116.932 flat angles P-C4'-P energy: -71.292 tors. eta vs tors. theta energy: -128.981 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 597 Temperature: 1.150000 Total energy: -1511.860238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.860238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.982726 (E_RNA) where: Base-Base interactions energy: -1044.841 where: short stacking energy: -419.265 Base-Backbone interact. energy: -3.684 local terms energy: -465.457939 where: bonds (distance) C4'-P energy: -77.595 bonds (distance) P-C4' energy: -96.197 flat angles C4'-P-C4' energy: -100.388 flat angles P-C4'-P energy: -71.685 tors. eta vs tors. theta energy: -119.593 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 597 Temperature: 1.200000 Total energy: -1488.841300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.841300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.514466 (E_RNA) where: Base-Base interactions energy: -1021.762 where: short stacking energy: -417.473 Base-Backbone interact. energy: 2.955 local terms energy: -472.707062 where: bonds (distance) C4'-P energy: -83.415 bonds (distance) P-C4' energy: -88.755 flat angles C4'-P-C4' energy: -109.130 flat angles P-C4'-P energy: -74.485 tors. eta vs tors. theta energy: -116.922 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 597 Temperature: 1.250000 Total energy: -1399.013920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.013920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.907223 (E_RNA) where: Base-Base interactions energy: -954.158 where: short stacking energy: -382.612 Base-Backbone interact. energy: -3.261 local terms energy: -445.488661 where: bonds (distance) C4'-P energy: -71.576 bonds (distance) P-C4' energy: -87.474 flat angles C4'-P-C4' energy: -106.601 flat angles P-C4'-P energy: -62.815 tors. eta vs tors. theta energy: -117.022 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 597 Temperature: 1.300000 Total energy: -1272.727674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.727674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.603952 (E_RNA) where: Base-Base interactions energy: -909.184 where: short stacking energy: -351.885 Base-Backbone interact. energy: -3.869 local terms energy: -364.550936 where: bonds (distance) C4'-P energy: -82.692 bonds (distance) P-C4' energy: -71.247 flat angles C4'-P-C4' energy: -87.165 flat angles P-C4'-P energy: -50.641 tors. eta vs tors. theta energy: -72.806 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 597 Temperature: 1.350000 Total energy: -1332.482410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.482410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.658610 (E_RNA) where: Base-Base interactions energy: -947.344 where: short stacking energy: -364.008 Base-Backbone interact. energy: -0.354 local terms energy: -390.959751 where: bonds (distance) C4'-P energy: -87.509 bonds (distance) P-C4' energy: -88.849 flat angles C4'-P-C4' energy: -91.849 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -80.039 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 598 Temperature: 0.900000 Total energy: -1873.479898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.479898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.182931 (E_RNA) where: Base-Base interactions energy: -1294.299 where: short stacking energy: -557.995 Base-Backbone interact. energy: -2.708 local terms energy: -583.175844 where: bonds (distance) C4'-P energy: -103.548 bonds (distance) P-C4' energy: -119.126 flat angles C4'-P-C4' energy: -120.748 flat angles P-C4'-P energy: -80.502 tors. eta vs tors. theta energy: -159.252 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 598 Temperature: 0.950000 Total energy: -1787.056320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.056320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.405047 (E_RNA) where: Base-Base interactions energy: -1236.865 where: short stacking energy: -511.113 Base-Backbone interact. energy: -1.515 local terms energy: -552.025199 where: bonds (distance) C4'-P energy: -95.671 bonds (distance) P-C4' energy: -100.587 flat angles C4'-P-C4' energy: -115.556 flat angles P-C4'-P energy: -80.776 tors. eta vs tors. theta energy: -159.436 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 598 Temperature: 1.000000 Total energy: -1748.907895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.907895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.392844 (E_RNA) where: Base-Base interactions energy: -1212.142 where: short stacking energy: -501.697 Base-Backbone interact. energy: -3.215 local terms energy: -535.035133 where: bonds (distance) C4'-P energy: -88.496 bonds (distance) P-C4' energy: -97.078 flat angles C4'-P-C4' energy: -113.709 flat angles P-C4'-P energy: -80.835 tors. eta vs tors. theta energy: -154.917 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 598 Temperature: 1.050000 Total energy: -1732.230412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.230412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.468109 (E_RNA) where: Base-Base interactions energy: -1227.212 where: short stacking energy: -509.891 Base-Backbone interact. energy: -0.346 local terms energy: -505.910133 where: bonds (distance) C4'-P energy: -90.012 bonds (distance) P-C4' energy: -95.468 flat angles C4'-P-C4' energy: -111.307 flat angles P-C4'-P energy: -68.162 tors. eta vs tors. theta energy: -140.962 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 598 Temperature: 1.100000 Total energy: -1587.189410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.189410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.001376 (E_RNA) where: Base-Base interactions energy: -1102.573 where: short stacking energy: -478.743 Base-Backbone interact. energy: -1.915 local terms energy: -487.513438 where: bonds (distance) C4'-P energy: -87.205 bonds (distance) P-C4' energy: -82.618 flat angles C4'-P-C4' energy: -101.713 flat angles P-C4'-P energy: -74.007 tors. eta vs tors. theta energy: -141.971 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 598 Temperature: 1.150000 Total energy: -1478.606221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.606221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.753978 (E_RNA) where: Base-Base interactions energy: -1037.019 where: short stacking energy: -434.238 Base-Backbone interact. energy: -0.907 local terms energy: -449.828662 where: bonds (distance) C4'-P energy: -92.810 bonds (distance) P-C4' energy: -88.414 flat angles C4'-P-C4' energy: -103.560 flat angles P-C4'-P energy: -62.870 tors. eta vs tors. theta energy: -102.174 Dist. restrs. and SS energy: 9.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 598 Temperature: 1.200000 Total energy: -1474.315843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.315843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.562213 (E_RNA) where: Base-Base interactions energy: -1048.548 where: short stacking energy: -423.812 Base-Backbone interact. energy: -1.378 local terms energy: -427.635928 where: bonds (distance) C4'-P energy: -83.845 bonds (distance) P-C4' energy: -88.685 flat angles C4'-P-C4' energy: -96.081 flat angles P-C4'-P energy: -52.278 tors. eta vs tors. theta energy: -106.746 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 598 Temperature: 1.250000 Total energy: -1405.469726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.469726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.906551 (E_RNA) where: Base-Base interactions energy: -988.416 where: short stacking energy: -417.556 Base-Backbone interact. energy: -1.398 local terms energy: -426.092791 where: bonds (distance) C4'-P energy: -72.296 bonds (distance) P-C4' energy: -80.448 flat angles C4'-P-C4' energy: -86.957 flat angles P-C4'-P energy: -63.443 tors. eta vs tors. theta energy: -122.949 Dist. restrs. and SS energy: 10.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 598 Temperature: 1.300000 Total energy: -1373.900208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.900208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.879590 (E_RNA) where: Base-Base interactions energy: -958.901 where: short stacking energy: -371.701 Base-Backbone interact. energy: 6.971 local terms energy: -423.949817 where: bonds (distance) C4'-P energy: -81.680 bonds (distance) P-C4' energy: -84.966 flat angles C4'-P-C4' energy: -96.449 flat angles P-C4'-P energy: -62.371 tors. eta vs tors. theta energy: -98.484 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 598 Temperature: 1.350000 Total energy: -1240.516842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.516842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.646320 (E_RNA) where: Base-Base interactions energy: -875.546 where: short stacking energy: -322.071 Base-Backbone interact. energy: -1.515 local terms energy: -366.585427 where: bonds (distance) C4'-P energy: -71.074 bonds (distance) P-C4' energy: -85.220 flat angles C4'-P-C4' energy: -93.035 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -79.196 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 599 Temperature: 0.900000 Total energy: -1910.316962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.316962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.804642 (E_RNA) where: Base-Base interactions energy: -1344.517 where: short stacking energy: -561.776 Base-Backbone interact. energy: -1.278 local terms energy: -571.009630 where: bonds (distance) C4'-P energy: -99.449 bonds (distance) P-C4' energy: -99.881 flat angles C4'-P-C4' energy: -114.743 flat angles P-C4'-P energy: -86.379 tors. eta vs tors. theta energy: -170.558 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 599 Temperature: 0.950000 Total energy: -1800.964827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.964827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.854645 (E_RNA) where: Base-Base interactions energy: -1244.573 where: short stacking energy: -516.062 Base-Backbone interact. energy: -3.520 local terms energy: -554.761550 where: bonds (distance) C4'-P energy: -107.530 bonds (distance) P-C4' energy: -93.804 flat angles C4'-P-C4' energy: -117.546 flat angles P-C4'-P energy: -81.183 tors. eta vs tors. theta energy: -154.698 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 599 Temperature: 1.000000 Total energy: -1728.771827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.771827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.196269 (E_RNA) where: Base-Base interactions energy: -1206.728 where: short stacking energy: -505.047 Base-Backbone interact. energy: -3.757 local terms energy: -519.711395 where: bonds (distance) C4'-P energy: -111.196 bonds (distance) P-C4' energy: -99.197 flat angles C4'-P-C4' energy: -107.935 flat angles P-C4'-P energy: -63.865 tors. eta vs tors. theta energy: -137.519 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 599 Temperature: 1.050000 Total energy: -1701.626254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.626254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.110972 (E_RNA) where: Base-Base interactions energy: -1221.939 where: short stacking energy: -493.997 Base-Backbone interact. energy: 1.172 local terms energy: -481.343473 where: bonds (distance) C4'-P energy: -84.802 bonds (distance) P-C4' energy: -86.851 flat angles C4'-P-C4' energy: -100.960 flat angles P-C4'-P energy: -63.074 tors. eta vs tors. theta energy: -145.656 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 599 Temperature: 1.100000 Total energy: -1574.444130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.444130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.743806 (E_RNA) where: Base-Base interactions energy: -1097.287 where: short stacking energy: -453.773 Base-Backbone interact. energy: -1.474 local terms energy: -479.983381 where: bonds (distance) C4'-P energy: -99.380 bonds (distance) P-C4' energy: -82.880 flat angles C4'-P-C4' energy: -110.935 flat angles P-C4'-P energy: -64.581 tors. eta vs tors. theta energy: -122.208 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 599 Temperature: 1.150000 Total energy: -1521.289423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.289423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.257417 (E_RNA) where: Base-Base interactions energy: -1037.885 where: short stacking energy: -420.068 Base-Backbone interact. energy: -1.752 local terms energy: -483.619611 where: bonds (distance) C4'-P energy: -96.821 bonds (distance) P-C4' energy: -103.585 flat angles C4'-P-C4' energy: -108.703 flat angles P-C4'-P energy: -55.143 tors. eta vs tors. theta energy: -119.368 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 599 Temperature: 1.200000 Total energy: -1437.702530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.702530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.753424 (E_RNA) where: Base-Base interactions energy: -988.812 where: short stacking energy: -409.894 Base-Backbone interact. energy: -0.059 local terms energy: -456.882355 where: bonds (distance) C4'-P energy: -79.096 bonds (distance) P-C4' energy: -91.109 flat angles C4'-P-C4' energy: -103.085 flat angles P-C4'-P energy: -66.668 tors. eta vs tors. theta energy: -116.924 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 599 Temperature: 1.250000 Total energy: -1405.010989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.010989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.239623 (E_RNA) where: Base-Base interactions energy: -978.032 where: short stacking energy: -375.780 Base-Backbone interact. energy: -0.978 local terms energy: -429.229731 where: bonds (distance) C4'-P energy: -87.017 bonds (distance) P-C4' energy: -77.028 flat angles C4'-P-C4' energy: -100.853 flat angles P-C4'-P energy: -69.702 tors. eta vs tors. theta energy: -94.629 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 599 Temperature: 1.300000 Total energy: -1334.508227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.508227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.223018 (E_RNA) where: Base-Base interactions energy: -945.163 where: short stacking energy: -368.613 Base-Backbone interact. energy: 5.453 local terms energy: -401.513694 where: bonds (distance) C4'-P energy: -72.274 bonds (distance) P-C4' energy: -78.086 flat angles C4'-P-C4' energy: -89.980 flat angles P-C4'-P energy: -65.323 tors. eta vs tors. theta energy: -95.850 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 599 Temperature: 1.350000 Total energy: -1229.695344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.695344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.219612 (E_RNA) where: Base-Base interactions energy: -885.495 where: short stacking energy: -347.360 Base-Backbone interact. energy: 0.761 local terms energy: -357.485360 where: bonds (distance) C4'-P energy: -71.346 bonds (distance) P-C4' energy: -74.473 flat angles C4'-P-C4' energy: -89.505 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -78.958 Dist. restrs. and SS energy: 12.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 600 Temperature: 0.900000 Total energy: -1893.466925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.466925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.510478 (E_RNA) where: Base-Base interactions energy: -1312.385 where: short stacking energy: -570.616 Base-Backbone interact. energy: -1.358 local terms energy: -585.767221 where: bonds (distance) C4'-P energy: -97.879 bonds (distance) P-C4' energy: -103.727 flat angles C4'-P-C4' energy: -126.122 flat angles P-C4'-P energy: -81.296 tors. eta vs tors. theta energy: -176.743 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 600 Temperature: 0.950000 Total energy: -1808.268720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.268720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.020048 (E_RNA) where: Base-Base interactions energy: -1254.640 where: short stacking energy: -512.436 Base-Backbone interact. energy: -3.061 local terms energy: -552.318830 where: bonds (distance) C4'-P energy: -108.715 bonds (distance) P-C4' energy: -100.808 flat angles C4'-P-C4' energy: -109.613 flat angles P-C4'-P energy: -70.975 tors. eta vs tors. theta energy: -162.207 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 600 Temperature: 1.000000 Total energy: -1727.783744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.783744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.217707 (E_RNA) where: Base-Base interactions energy: -1197.003 where: short stacking energy: -501.999 Base-Backbone interact. energy: -1.519 local terms energy: -530.696412 where: bonds (distance) C4'-P energy: -95.653 bonds (distance) P-C4' energy: -109.876 flat angles C4'-P-C4' energy: -109.967 flat angles P-C4'-P energy: -78.365 tors. eta vs tors. theta energy: -136.835 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 600 Temperature: 1.050000 Total energy: -1687.645351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.645351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.675057 (E_RNA) where: Base-Base interactions energy: -1176.663 where: short stacking energy: -476.971 Base-Backbone interact. energy: -2.743 local terms energy: -510.268435 where: bonds (distance) C4'-P energy: -94.248 bonds (distance) P-C4' energy: -102.928 flat angles C4'-P-C4' energy: -110.449 flat angles P-C4'-P energy: -60.602 tors. eta vs tors. theta energy: -142.042 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 600 Temperature: 1.100000 Total energy: -1579.994354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.994354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.400363 (E_RNA) where: Base-Base interactions energy: -1083.336 where: short stacking energy: -435.385 Base-Backbone interact. energy: -0.069 local terms energy: -497.995687 where: bonds (distance) C4'-P energy: -92.195 bonds (distance) P-C4' energy: -106.079 flat angles C4'-P-C4' energy: -107.600 flat angles P-C4'-P energy: -55.296 tors. eta vs tors. theta energy: -136.824 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 600 Temperature: 1.150000 Total energy: -1503.388608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.388608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.194901 (E_RNA) where: Base-Base interactions energy: -1049.379 where: short stacking energy: -433.160 Base-Backbone interact. energy: -1.913 local terms energy: -453.902388 where: bonds (distance) C4'-P energy: -89.347 bonds (distance) P-C4' energy: -84.056 flat angles C4'-P-C4' energy: -92.706 flat angles P-C4'-P energy: -62.874 tors. eta vs tors. theta energy: -124.920 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 600 Temperature: 1.200000 Total energy: -1392.104841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.104841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.818827 (E_RNA) where: Base-Base interactions energy: -980.557 where: short stacking energy: -395.469 Base-Backbone interact. energy: -1.125 local terms energy: -414.136582 where: bonds (distance) C4'-P energy: -67.608 bonds (distance) P-C4' energy: -79.712 flat angles C4'-P-C4' energy: -111.997 flat angles P-C4'-P energy: -54.329 tors. eta vs tors. theta energy: -100.490 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 600 Temperature: 1.250000 Total energy: -1381.729990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.729990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.589952 (E_RNA) where: Base-Base interactions energy: -966.301 where: short stacking energy: -394.756 Base-Backbone interact. energy: -0.319 local terms energy: -421.970237 where: bonds (distance) C4'-P energy: -73.166 bonds (distance) P-C4' energy: -88.079 flat angles C4'-P-C4' energy: -87.258 flat angles P-C4'-P energy: -68.126 tors. eta vs tors. theta energy: -105.341 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 600 Temperature: 1.300000 Total energy: -1389.841802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.841802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.553374 (E_RNA) where: Base-Base interactions energy: -970.678 where: short stacking energy: -379.414 Base-Backbone interact. energy: 1.721 local terms energy: -424.596176 where: bonds (distance) C4'-P energy: -90.594 bonds (distance) P-C4' energy: -87.681 flat angles C4'-P-C4' energy: -83.926 flat angles P-C4'-P energy: -52.854 tors. eta vs tors. theta energy: -109.542 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 600 Temperature: 1.350000 Total energy: -1206.337882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.337882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.229685 (E_RNA) where: Base-Base interactions energy: -855.617 where: short stacking energy: -328.912 Base-Backbone interact. energy: 3.505 local terms energy: -360.117392 where: bonds (distance) C4'-P energy: -78.801 bonds (distance) P-C4' energy: -88.896 flat angles C4'-P-C4' energy: -74.742 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -68.341 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 601 Temperature: 0.900000 Total energy: -1904.652504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.652504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.024720 (E_RNA) where: Base-Base interactions energy: -1309.681 where: short stacking energy: -577.481 Base-Backbone interact. energy: -2.700 local terms energy: -598.643515 where: bonds (distance) C4'-P energy: -105.867 bonds (distance) P-C4' energy: -109.560 flat angles C4'-P-C4' energy: -132.743 flat angles P-C4'-P energy: -79.171 tors. eta vs tors. theta energy: -171.302 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 601 Temperature: 0.950000 Total energy: -1780.060116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.060116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.443379 (E_RNA) where: Base-Base interactions energy: -1241.764 where: short stacking energy: -496.977 Base-Backbone interact. energy: -2.938 local terms energy: -537.741899 where: bonds (distance) C4'-P energy: -102.521 bonds (distance) P-C4' energy: -93.837 flat angles C4'-P-C4' energy: -117.553 flat angles P-C4'-P energy: -82.878 tors. eta vs tors. theta energy: -140.954 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 601 Temperature: 1.000000 Total energy: -1733.844520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.844520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.638088 (E_RNA) where: Base-Base interactions energy: -1178.487 where: short stacking energy: -503.600 Base-Backbone interact. energy: -0.495 local terms energy: -557.655456 where: bonds (distance) C4'-P energy: -96.302 bonds (distance) P-C4' energy: -115.568 flat angles C4'-P-C4' energy: -119.996 flat angles P-C4'-P energy: -83.640 tors. eta vs tors. theta energy: -142.149 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 601 Temperature: 1.050000 Total energy: -1674.040459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.040459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.620811 (E_RNA) where: Base-Base interactions energy: -1154.413 where: short stacking energy: -491.574 Base-Backbone interact. energy: -0.195 local terms energy: -521.012249 where: bonds (distance) C4'-P energy: -103.038 bonds (distance) P-C4' energy: -101.827 flat angles C4'-P-C4' energy: -109.668 flat angles P-C4'-P energy: -64.346 tors. eta vs tors. theta energy: -142.132 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 601 Temperature: 1.100000 Total energy: -1567.618241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.618241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.152909 (E_RNA) where: Base-Base interactions energy: -1104.822 where: short stacking energy: -442.405 Base-Backbone interact. energy: -0.296 local terms energy: -469.034959 where: bonds (distance) C4'-P energy: -86.326 bonds (distance) P-C4' energy: -88.698 flat angles C4'-P-C4' energy: -98.901 flat angles P-C4'-P energy: -64.317 tors. eta vs tors. theta energy: -130.794 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 601 Temperature: 1.150000 Total energy: -1534.027301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.027301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.446678 (E_RNA) where: Base-Base interactions energy: -1060.333 where: short stacking energy: -448.570 Base-Backbone interact. energy: 2.561 local terms energy: -477.674322 where: bonds (distance) C4'-P energy: -93.704 bonds (distance) P-C4' energy: -100.761 flat angles C4'-P-C4' energy: -100.987 flat angles P-C4'-P energy: -63.241 tors. eta vs tors. theta energy: -118.981 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 601 Temperature: 1.200000 Total energy: -1432.410957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.410957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.876729 (E_RNA) where: Base-Base interactions energy: -1017.634 where: short stacking energy: -415.835 Base-Backbone interact. energy: -1.619 local terms energy: -415.623299 where: bonds (distance) C4'-P energy: -79.009 bonds (distance) P-C4' energy: -79.734 flat angles C4'-P-C4' energy: -91.309 flat angles P-C4'-P energy: -57.049 tors. eta vs tors. theta energy: -108.523 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 601 Temperature: 1.250000 Total energy: -1389.355936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.355936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.459463 (E_RNA) where: Base-Base interactions energy: -976.820 where: short stacking energy: -368.722 Base-Backbone interact. energy: -0.032 local terms energy: -418.608314 where: bonds (distance) C4'-P energy: -91.516 bonds (distance) P-C4' energy: -90.849 flat angles C4'-P-C4' energy: -99.138 flat angles P-C4'-P energy: -50.630 tors. eta vs tors. theta energy: -86.475 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 601 Temperature: 1.300000 Total energy: -1355.880914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.880914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.836932 (E_RNA) where: Base-Base interactions energy: -975.980 where: short stacking energy: -401.957 Base-Backbone interact. energy: 1.111 local terms energy: -383.967892 where: bonds (distance) C4'-P energy: -73.994 bonds (distance) P-C4' energy: -84.804 flat angles C4'-P-C4' energy: -83.272 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -110.377 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 601 Temperature: 1.350000 Total energy: -1248.478469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.478469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.531518 (E_RNA) where: Base-Base interactions energy: -884.014 where: short stacking energy: -356.471 Base-Backbone interact. energy: 0.903 local terms energy: -370.420052 where: bonds (distance) C4'-P energy: -80.252 bonds (distance) P-C4' energy: -88.892 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -85.622 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 602 Temperature: 0.900000 Total energy: -1887.402648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.402648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.075257 (E_RNA) where: Base-Base interactions energy: -1307.608 where: short stacking energy: -563.898 Base-Backbone interact. energy: -1.932 local terms energy: -585.536079 where: bonds (distance) C4'-P energy: -106.502 bonds (distance) P-C4' energy: -105.997 flat angles C4'-P-C4' energy: -110.360 flat angles P-C4'-P energy: -91.484 tors. eta vs tors. theta energy: -171.194 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 602 Temperature: 0.950000 Total energy: -1800.288402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.288402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.718890 (E_RNA) where: Base-Base interactions energy: -1227.450 where: short stacking energy: -521.231 Base-Backbone interact. energy: -1.131 local terms energy: -573.137681 where: bonds (distance) C4'-P energy: -105.237 bonds (distance) P-C4' energy: -111.137 flat angles C4'-P-C4' energy: -118.839 flat angles P-C4'-P energy: -85.448 tors. eta vs tors. theta energy: -152.476 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 602 Temperature: 1.000000 Total energy: -1761.172677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.172677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.436272 (E_RNA) where: Base-Base interactions energy: -1220.948 where: short stacking energy: -512.916 Base-Backbone interact. energy: -1.564 local terms energy: -540.923791 where: bonds (distance) C4'-P energy: -90.793 bonds (distance) P-C4' energy: -103.516 flat angles C4'-P-C4' energy: -107.611 flat angles P-C4'-P energy: -84.725 tors. eta vs tors. theta energy: -154.278 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 602 Temperature: 1.050000 Total energy: -1701.407641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.407641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.806466 (E_RNA) where: Base-Base interactions energy: -1182.050 where: short stacking energy: -492.334 Base-Backbone interact. energy: -3.927 local terms energy: -516.829270 where: bonds (distance) C4'-P energy: -90.975 bonds (distance) P-C4' energy: -93.519 flat angles C4'-P-C4' energy: -119.926 flat angles P-C4'-P energy: -69.372 tors. eta vs tors. theta energy: -143.037 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 602 Temperature: 1.100000 Total energy: -1567.632897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.632897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.159271 (E_RNA) where: Base-Base interactions energy: -1087.211 where: short stacking energy: -460.815 Base-Backbone interact. energy: -1.007 local terms energy: -487.941657 where: bonds (distance) C4'-P energy: -75.835 bonds (distance) P-C4' energy: -103.306 flat angles C4'-P-C4' energy: -107.214 flat angles P-C4'-P energy: -72.917 tors. eta vs tors. theta energy: -128.671 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 602 Temperature: 1.150000 Total energy: -1504.119162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.119162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.330081 (E_RNA) where: Base-Base interactions energy: -1022.146 where: short stacking energy: -432.687 Base-Backbone interact. energy: -1.243 local terms energy: -485.940833 where: bonds (distance) C4'-P energy: -84.893 bonds (distance) P-C4' energy: -97.255 flat angles C4'-P-C4' energy: -106.283 flat angles P-C4'-P energy: -73.037 tors. eta vs tors. theta energy: -124.474 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 602 Temperature: 1.200000 Total energy: -1463.391424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.391424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.741885 (E_RNA) where: Base-Base interactions energy: -1024.475 where: short stacking energy: -402.672 Base-Backbone interact. energy: -0.547 local terms energy: -440.720752 where: bonds (distance) C4'-P energy: -84.149 bonds (distance) P-C4' energy: -77.282 flat angles C4'-P-C4' energy: -106.072 flat angles P-C4'-P energy: -67.201 tors. eta vs tors. theta energy: -106.017 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 602 Temperature: 1.250000 Total energy: -1385.784905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.784905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.523527 (E_RNA) where: Base-Base interactions energy: -948.484 where: short stacking energy: -397.953 Base-Backbone interact. energy: -0.473 local terms energy: -448.566474 where: bonds (distance) C4'-P energy: -87.334 bonds (distance) P-C4' energy: -82.536 flat angles C4'-P-C4' energy: -104.268 flat angles P-C4'-P energy: -69.547 tors. eta vs tors. theta energy: -104.882 Dist. restrs. and SS energy: 11.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 602 Temperature: 1.300000 Total energy: -1259.886903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.886903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.257827 (E_RNA) where: Base-Base interactions energy: -906.163 where: short stacking energy: -346.990 Base-Backbone interact. energy: 4.823 local terms energy: -367.918031 where: bonds (distance) C4'-P energy: -82.928 bonds (distance) P-C4' energy: -82.005 flat angles C4'-P-C4' energy: -64.571 flat angles P-C4'-P energy: -49.440 tors. eta vs tors. theta energy: -88.974 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 602 Temperature: 1.350000 Total energy: -1296.446596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.446596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.353160 (E_RNA) where: Base-Base interactions energy: -922.600 where: short stacking energy: -359.137 Base-Backbone interact. energy: 0.282 local terms energy: -386.035489 where: bonds (distance) C4'-P energy: -74.318 bonds (distance) P-C4' energy: -87.152 flat angles C4'-P-C4' energy: -75.129 flat angles P-C4'-P energy: -50.340 tors. eta vs tors. theta energy: -99.096 Dist. restrs. and SS energy: 11.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 603 Temperature: 0.900000 Total energy: -1877.276032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.276032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.975254 (E_RNA) where: Base-Base interactions energy: -1308.148 where: short stacking energy: -562.908 Base-Backbone interact. energy: -2.356 local terms energy: -574.471778 where: bonds (distance) C4'-P energy: -97.192 bonds (distance) P-C4' energy: -117.661 flat angles C4'-P-C4' energy: -116.034 flat angles P-C4'-P energy: -82.078 tors. eta vs tors. theta energy: -161.508 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 603 Temperature: 0.950000 Total energy: -1795.944395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.944395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.968747 (E_RNA) where: Base-Base interactions energy: -1225.323 where: short stacking energy: -518.897 Base-Backbone interact. energy: 0.597 local terms energy: -573.242164 where: bonds (distance) C4'-P energy: -103.789 bonds (distance) P-C4' energy: -113.050 flat angles C4'-P-C4' energy: -113.962 flat angles P-C4'-P energy: -87.185 tors. eta vs tors. theta energy: -155.256 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 603 Temperature: 1.000000 Total energy: -1790.677875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.677875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.456813 (E_RNA) where: Base-Base interactions energy: -1252.211 where: short stacking energy: -539.118 Base-Backbone interact. energy: -0.415 local terms energy: -539.830434 where: bonds (distance) C4'-P energy: -97.806 bonds (distance) P-C4' energy: -93.674 flat angles C4'-P-C4' energy: -116.925 flat angles P-C4'-P energy: -71.153 tors. eta vs tors. theta energy: -160.273 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 603 Temperature: 1.050000 Total energy: -1694.597134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.597134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.987230 (E_RNA) where: Base-Base interactions energy: -1177.013 where: short stacking energy: -486.256 Base-Backbone interact. energy: -4.773 local terms energy: -514.201866 where: bonds (distance) C4'-P energy: -86.432 bonds (distance) P-C4' energy: -99.324 flat angles C4'-P-C4' energy: -113.488 flat angles P-C4'-P energy: -72.169 tors. eta vs tors. theta energy: -142.789 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 603 Temperature: 1.100000 Total energy: -1611.523197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.523197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.750595 (E_RNA) where: Base-Base interactions energy: -1112.778 where: short stacking energy: -459.030 Base-Backbone interact. energy: 0.002 local terms energy: -509.974882 where: bonds (distance) C4'-P energy: -90.868 bonds (distance) P-C4' energy: -99.090 flat angles C4'-P-C4' energy: -104.886 flat angles P-C4'-P energy: -78.254 tors. eta vs tors. theta energy: -136.877 Dist. restrs. and SS energy: 11.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 603 Temperature: 1.150000 Total energy: -1511.970973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.970973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.622235 (E_RNA) where: Base-Base interactions energy: -1057.087 where: short stacking energy: -437.925 Base-Backbone interact. energy: -3.057 local terms energy: -453.478493 where: bonds (distance) C4'-P energy: -80.083 bonds (distance) P-C4' energy: -96.805 flat angles C4'-P-C4' energy: -95.100 flat angles P-C4'-P energy: -61.704 tors. eta vs tors. theta energy: -119.787 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 603 Temperature: 1.200000 Total energy: -1439.165305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.165305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.011977 (E_RNA) where: Base-Base interactions energy: -1000.009 where: short stacking energy: -409.285 Base-Backbone interact. energy: -3.739 local terms energy: -437.263274 where: bonds (distance) C4'-P energy: -94.162 bonds (distance) P-C4' energy: -82.338 flat angles C4'-P-C4' energy: -80.639 flat angles P-C4'-P energy: -62.020 tors. eta vs tors. theta energy: -118.104 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 603 Temperature: 1.250000 Total energy: -1302.885744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.885744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.248753 (E_RNA) where: Base-Base interactions energy: -906.017 where: short stacking energy: -368.258 Base-Backbone interact. energy: -1.159 local terms energy: -407.072653 where: bonds (distance) C4'-P energy: -71.729 bonds (distance) P-C4' energy: -88.279 flat angles C4'-P-C4' energy: -82.280 flat angles P-C4'-P energy: -67.426 tors. eta vs tors. theta energy: -97.359 Dist. restrs. and SS energy: 11.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 603 Temperature: 1.300000 Total energy: -1282.896752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.896752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.693692 (E_RNA) where: Base-Base interactions energy: -904.074 where: short stacking energy: -365.228 Base-Backbone interact. energy: 4.019 local terms energy: -391.638580 where: bonds (distance) C4'-P energy: -73.064 bonds (distance) P-C4' energy: -87.381 flat angles C4'-P-C4' energy: -93.362 flat angles P-C4'-P energy: -50.011 tors. eta vs tors. theta energy: -87.820 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 603 Temperature: 1.350000 Total energy: -1306.970778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.970778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.019367 (E_RNA) where: Base-Base interactions energy: -936.988 where: short stacking energy: -389.896 Base-Backbone interact. energy: 2.986 local terms energy: -381.017128 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -79.760 flat angles C4'-P-C4' energy: -91.891 flat angles P-C4'-P energy: -48.362 tors. eta vs tors. theta energy: -99.145 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 604 Temperature: 0.900000 Total energy: -1897.148516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.148516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.803106 (E_RNA) where: Base-Base interactions energy: -1306.437 where: short stacking energy: -555.532 Base-Backbone interact. energy: -0.198 local terms energy: -598.167774 where: bonds (distance) C4'-P energy: -104.500 bonds (distance) P-C4' energy: -111.394 flat angles C4'-P-C4' energy: -129.862 flat angles P-C4'-P energy: -85.286 tors. eta vs tors. theta energy: -167.126 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 604 Temperature: 0.950000 Total energy: -1785.971736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.971736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.964641 (E_RNA) where: Base-Base interactions energy: -1237.818 where: short stacking energy: -520.563 Base-Backbone interact. energy: 0.887 local terms energy: -551.033697 where: bonds (distance) C4'-P energy: -106.929 bonds (distance) P-C4' energy: -98.515 flat angles C4'-P-C4' energy: -114.616 flat angles P-C4'-P energy: -71.609 tors. eta vs tors. theta energy: -159.364 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 604 Temperature: 1.000000 Total energy: -1734.360378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.360378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.341307 (E_RNA) where: Base-Base interactions energy: -1197.184 where: short stacking energy: -508.311 Base-Backbone interact. energy: -1.990 local terms energy: -536.168225 where: bonds (distance) C4'-P energy: -106.360 bonds (distance) P-C4' energy: -101.257 flat angles C4'-P-C4' energy: -116.946 flat angles P-C4'-P energy: -72.349 tors. eta vs tors. theta energy: -139.256 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 604 Temperature: 1.050000 Total energy: -1729.242137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.242137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.066714 (E_RNA) where: Base-Base interactions energy: -1201.836 where: short stacking energy: -495.640 Base-Backbone interact. energy: -1.409 local terms energy: -528.821519 where: bonds (distance) C4'-P energy: -96.731 bonds (distance) P-C4' energy: -92.439 flat angles C4'-P-C4' energy: -117.147 flat angles P-C4'-P energy: -71.005 tors. eta vs tors. theta energy: -151.500 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 604 Temperature: 1.100000 Total energy: -1609.146744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.146744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.428903 (E_RNA) where: Base-Base interactions energy: -1134.269 where: short stacking energy: -459.734 Base-Backbone interact. energy: 0.052 local terms energy: -481.211933 where: bonds (distance) C4'-P energy: -97.508 bonds (distance) P-C4' energy: -84.888 flat angles C4'-P-C4' energy: -97.402 flat angles P-C4'-P energy: -74.190 tors. eta vs tors. theta energy: -127.224 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 604 Temperature: 1.150000 Total energy: -1543.089328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.089328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.784612 (E_RNA) where: Base-Base interactions energy: -1076.263 where: short stacking energy: -436.087 Base-Backbone interact. energy: -0.202 local terms energy: -468.319624 where: bonds (distance) C4'-P energy: -76.836 bonds (distance) P-C4' energy: -95.263 flat angles C4'-P-C4' energy: -98.663 flat angles P-C4'-P energy: -73.351 tors. eta vs tors. theta energy: -124.207 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 604 Temperature: 1.200000 Total energy: -1445.320842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.320842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.642382 (E_RNA) where: Base-Base interactions energy: -996.604 where: short stacking energy: -414.559 Base-Backbone interact. energy: 2.495 local terms energy: -454.533652 where: bonds (distance) C4'-P energy: -77.777 bonds (distance) P-C4' energy: -92.339 flat angles C4'-P-C4' energy: -103.284 flat angles P-C4'-P energy: -64.982 tors. eta vs tors. theta energy: -116.152 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 604 Temperature: 1.250000 Total energy: -1331.934977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.934977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.099819 (E_RNA) where: Base-Base interactions energy: -941.137 where: short stacking energy: -387.364 Base-Backbone interact. energy: -0.059 local terms energy: -395.903991 where: bonds (distance) C4'-P energy: -90.500 bonds (distance) P-C4' energy: -92.271 flat angles C4'-P-C4' energy: -76.460 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -96.517 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 604 Temperature: 1.300000 Total energy: -1292.410271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.410271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.974262 (E_RNA) where: Base-Base interactions energy: -899.077 where: short stacking energy: -373.222 Base-Backbone interact. energy: -1.557 local terms energy: -398.340168 where: bonds (distance) C4'-P energy: -79.258 bonds (distance) P-C4' energy: -85.180 flat angles C4'-P-C4' energy: -88.959 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -94.042 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 604 Temperature: 1.350000 Total energy: -1239.452402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.452402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.302082 (E_RNA) where: Base-Base interactions energy: -870.318 where: short stacking energy: -327.236 Base-Backbone interact. energy: -3.057 local terms energy: -371.926869 where: bonds (distance) C4'-P energy: -90.415 bonds (distance) P-C4' energy: -78.458 flat angles C4'-P-C4' energy: -76.574 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -85.407 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 605 Temperature: 0.900000 Total energy: -1851.102070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.102070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.694496 (E_RNA) where: Base-Base interactions energy: -1282.509 where: short stacking energy: -551.087 Base-Backbone interact. energy: -2.698 local terms energy: -572.487486 where: bonds (distance) C4'-P energy: -109.619 bonds (distance) P-C4' energy: -97.219 flat angles C4'-P-C4' energy: -123.653 flat angles P-C4'-P energy: -74.367 tors. eta vs tors. theta energy: -167.630 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 605 Temperature: 0.950000 Total energy: -1802.564812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.564812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.567643 (E_RNA) where: Base-Base interactions energy: -1249.843 where: short stacking energy: -533.562 Base-Backbone interact. energy: -1.320 local terms energy: -552.404072 where: bonds (distance) C4'-P energy: -83.499 bonds (distance) P-C4' energy: -101.129 flat angles C4'-P-C4' energy: -119.647 flat angles P-C4'-P energy: -81.824 tors. eta vs tors. theta energy: -166.305 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 605 Temperature: 1.000000 Total energy: -1739.514110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.514110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.555298 (E_RNA) where: Base-Base interactions energy: -1210.173 where: short stacking energy: -514.319 Base-Backbone interact. energy: -1.408 local terms energy: -528.974476 where: bonds (distance) C4'-P energy: -93.766 bonds (distance) P-C4' energy: -97.696 flat angles C4'-P-C4' energy: -109.116 flat angles P-C4'-P energy: -89.892 tors. eta vs tors. theta energy: -138.504 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 605 Temperature: 1.050000 Total energy: -1687.199601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.199601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.618821 (E_RNA) where: Base-Base interactions energy: -1185.737 where: short stacking energy: -484.183 Base-Backbone interact. energy: 1.272 local terms energy: -504.154296 where: bonds (distance) C4'-P energy: -102.135 bonds (distance) P-C4' energy: -87.964 flat angles C4'-P-C4' energy: -103.730 flat angles P-C4'-P energy: -73.487 tors. eta vs tors. theta energy: -136.838 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 605 Temperature: 1.100000 Total energy: -1613.065868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.065868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.384090 (E_RNA) where: Base-Base interactions energy: -1129.569 where: short stacking energy: -484.716 Base-Backbone interact. energy: -0.455 local terms energy: -489.359488 where: bonds (distance) C4'-P energy: -75.084 bonds (distance) P-C4' energy: -90.648 flat angles C4'-P-C4' energy: -117.372 flat angles P-C4'-P energy: -74.357 tors. eta vs tors. theta energy: -131.897 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 605 Temperature: 1.150000 Total energy: -1509.421461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.421461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.772158 (E_RNA) where: Base-Base interactions energy: -1055.200 where: short stacking energy: -409.472 Base-Backbone interact. energy: -0.527 local terms energy: -455.045620 where: bonds (distance) C4'-P energy: -101.535 bonds (distance) P-C4' energy: -81.775 flat angles C4'-P-C4' energy: -90.561 flat angles P-C4'-P energy: -66.283 tors. eta vs tors. theta energy: -114.892 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 605 Temperature: 1.200000 Total energy: -1457.437739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.437739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.941220 (E_RNA) where: Base-Base interactions energy: -1031.328 where: short stacking energy: -410.503 Base-Backbone interact. energy: -0.915 local terms energy: -426.698702 where: bonds (distance) C4'-P energy: -87.761 bonds (distance) P-C4' energy: -76.948 flat angles C4'-P-C4' energy: -99.705 flat angles P-C4'-P energy: -66.373 tors. eta vs tors. theta energy: -95.912 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 605 Temperature: 1.250000 Total energy: -1340.102881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.102881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.572545 (E_RNA) where: Base-Base interactions energy: -948.363 where: short stacking energy: -374.625 Base-Backbone interact. energy: -1.923 local terms energy: -396.286147 where: bonds (distance) C4'-P energy: -80.900 bonds (distance) P-C4' energy: -96.678 flat angles C4'-P-C4' energy: -72.309 flat angles P-C4'-P energy: -42.058 tors. eta vs tors. theta energy: -104.342 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 605 Temperature: 1.300000 Total energy: -1314.419055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.419055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.565760 (E_RNA) where: Base-Base interactions energy: -923.129 where: short stacking energy: -377.621 Base-Backbone interact. energy: 2.038 local terms energy: -398.474825 where: bonds (distance) C4'-P energy: -85.278 bonds (distance) P-C4' energy: -83.193 flat angles C4'-P-C4' energy: -86.925 flat angles P-C4'-P energy: -57.098 tors. eta vs tors. theta energy: -85.981 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 605 Temperature: 1.350000 Total energy: -1226.916400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.916400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.746443 (E_RNA) where: Base-Base interactions energy: -860.373 where: short stacking energy: -310.269 Base-Backbone interact. energy: 7.973 local terms energy: -387.346661 where: bonds (distance) C4'-P energy: -85.468 bonds (distance) P-C4' energy: -85.001 flat angles C4'-P-C4' energy: -86.570 flat angles P-C4'-P energy: -49.169 tors. eta vs tors. theta energy: -81.139 Dist. restrs. and SS energy: 12.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 606 Temperature: 0.900000 Total energy: -1869.843505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.843505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.191047 (E_RNA) where: Base-Base interactions energy: -1301.077 where: short stacking energy: -545.899 Base-Backbone interact. energy: -1.842 local terms energy: -574.272464 where: bonds (distance) C4'-P energy: -113.318 bonds (distance) P-C4' energy: -101.017 flat angles C4'-P-C4' energy: -122.669 flat angles P-C4'-P energy: -70.125 tors. eta vs tors. theta energy: -167.143 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 606 Temperature: 0.950000 Total energy: -1789.503902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.503902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.664389 (E_RNA) where: Base-Base interactions energy: -1229.297 where: short stacking energy: -524.478 Base-Backbone interact. energy: -0.891 local terms energy: -560.476297 where: bonds (distance) C4'-P energy: -105.605 bonds (distance) P-C4' energy: -106.696 flat angles C4'-P-C4' energy: -110.738 flat angles P-C4'-P energy: -85.936 tors. eta vs tors. theta energy: -151.502 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 606 Temperature: 1.000000 Total energy: -1735.635922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.635922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.608113 (E_RNA) where: Base-Base interactions energy: -1211.343 where: short stacking energy: -509.592 Base-Backbone interact. energy: -2.076 local terms energy: -523.189422 where: bonds (distance) C4'-P energy: -103.905 bonds (distance) P-C4' energy: -93.531 flat angles C4'-P-C4' energy: -116.346 flat angles P-C4'-P energy: -67.865 tors. eta vs tors. theta energy: -141.543 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 606 Temperature: 1.050000 Total energy: -1710.241880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.241880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.249890 (E_RNA) where: Base-Base interactions energy: -1191.426 where: short stacking energy: -488.840 Base-Backbone interact. energy: -2.831 local terms energy: -517.991943 where: bonds (distance) C4'-P energy: -95.530 bonds (distance) P-C4' energy: -97.626 flat angles C4'-P-C4' energy: -104.665 flat angles P-C4'-P energy: -75.232 tors. eta vs tors. theta energy: -144.939 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 606 Temperature: 1.100000 Total energy: -1615.280463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.280463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.621901 (E_RNA) where: Base-Base interactions energy: -1121.523 where: short stacking energy: -487.825 Base-Backbone interact. energy: -1.947 local terms energy: -496.151963 where: bonds (distance) C4'-P energy: -99.875 bonds (distance) P-C4' energy: -87.054 flat angles C4'-P-C4' energy: -102.725 flat angles P-C4'-P energy: -70.886 tors. eta vs tors. theta energy: -135.613 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 606 Temperature: 1.150000 Total energy: -1508.764477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.764477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.117635 (E_RNA) where: Base-Base interactions energy: -1031.665 where: short stacking energy: -428.907 Base-Backbone interact. energy: -2.068 local terms energy: -477.384379 where: bonds (distance) C4'-P energy: -86.639 bonds (distance) P-C4' energy: -87.740 flat angles C4'-P-C4' energy: -108.905 flat angles P-C4'-P energy: -72.958 tors. eta vs tors. theta energy: -121.143 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 606 Temperature: 1.200000 Total energy: -1386.220275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.220275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.846447 (E_RNA) where: Base-Base interactions energy: -956.018 where: short stacking energy: -380.268 Base-Backbone interact. energy: 6.791 local terms energy: -440.619981 where: bonds (distance) C4'-P energy: -81.272 bonds (distance) P-C4' energy: -98.761 flat angles C4'-P-C4' energy: -95.636 flat angles P-C4'-P energy: -59.823 tors. eta vs tors. theta energy: -105.128 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 606 Temperature: 1.250000 Total energy: -1349.339175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.339175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.935790 (E_RNA) where: Base-Base interactions energy: -921.219 where: short stacking energy: -367.108 Base-Backbone interact. energy: -2.616 local terms energy: -432.101159 where: bonds (distance) C4'-P energy: -81.230 bonds (distance) P-C4' energy: -87.222 flat angles C4'-P-C4' energy: -100.882 flat angles P-C4'-P energy: -65.878 tors. eta vs tors. theta energy: -96.889 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 606 Temperature: 1.300000 Total energy: -1282.506674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.506674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.781345 (E_RNA) where: Base-Base interactions energy: -905.786 where: short stacking energy: -333.473 Base-Backbone interact. energy: -2.455 local terms energy: -377.540182 where: bonds (distance) C4'-P energy: -78.685 bonds (distance) P-C4' energy: -82.548 flat angles C4'-P-C4' energy: -86.591 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -76.731 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 606 Temperature: 1.350000 Total energy: -1239.677082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.677082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.921998 (E_RNA) where: Base-Base interactions energy: -863.968 where: short stacking energy: -348.309 Base-Backbone interact. energy: -1.451 local terms energy: -391.502823 where: bonds (distance) C4'-P energy: -84.436 bonds (distance) P-C4' energy: -78.873 flat angles C4'-P-C4' energy: -85.252 flat angles P-C4'-P energy: -64.988 tors. eta vs tors. theta energy: -77.954 Dist. restrs. and SS energy: 17.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 607 Temperature: 0.900000 Total energy: -1861.741948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.741948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.066529 (E_RNA) where: Base-Base interactions energy: -1311.308 where: short stacking energy: -562.461 Base-Backbone interact. energy: 2.842 local terms energy: -561.600326 where: bonds (distance) C4'-P energy: -103.067 bonds (distance) P-C4' energy: -101.200 flat angles C4'-P-C4' energy: -118.879 flat angles P-C4'-P energy: -78.148 tors. eta vs tors. theta energy: -160.306 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 607 Temperature: 0.950000 Total energy: -1811.773942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.773942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.175946 (E_RNA) where: Base-Base interactions energy: -1241.853 where: short stacking energy: -515.637 Base-Backbone interact. energy: 3.210 local terms energy: -574.532375 where: bonds (distance) C4'-P energy: -112.453 bonds (distance) P-C4' energy: -101.469 flat angles C4'-P-C4' energy: -125.092 flat angles P-C4'-P energy: -87.552 tors. eta vs tors. theta energy: -147.967 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 607 Temperature: 1.000000 Total energy: -1752.098998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.098998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.708724 (E_RNA) where: Base-Base interactions energy: -1241.328 where: short stacking energy: -507.486 Base-Backbone interact. energy: -3.384 local terms energy: -508.996277 where: bonds (distance) C4'-P energy: -93.439 bonds (distance) P-C4' energy: -91.326 flat angles C4'-P-C4' energy: -107.940 flat angles P-C4'-P energy: -76.415 tors. eta vs tors. theta energy: -139.876 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 607 Temperature: 1.050000 Total energy: -1698.164797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.164797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.283177 (E_RNA) where: Base-Base interactions energy: -1186.050 where: short stacking energy: -490.790 Base-Backbone interact. energy: -0.490 local terms energy: -513.743159 where: bonds (distance) C4'-P energy: -94.573 bonds (distance) P-C4' energy: -85.460 flat angles C4'-P-C4' energy: -116.559 flat angles P-C4'-P energy: -76.908 tors. eta vs tors. theta energy: -140.242 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 607 Temperature: 1.100000 Total energy: -1595.392532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.392532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.752151 (E_RNA) where: Base-Base interactions energy: -1097.348 where: short stacking energy: -446.962 Base-Backbone interact. energy: -2.418 local terms energy: -498.986786 where: bonds (distance) C4'-P energy: -98.347 bonds (distance) P-C4' energy: -91.847 flat angles C4'-P-C4' energy: -114.647 flat angles P-C4'-P energy: -64.986 tors. eta vs tors. theta energy: -129.159 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 607 Temperature: 1.150000 Total energy: -1496.352289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.352289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.137210 (E_RNA) where: Base-Base interactions energy: -1046.774 where: short stacking energy: -436.163 Base-Backbone interact. energy: -4.794 local terms energy: -446.568604 where: bonds (distance) C4'-P energy: -83.314 bonds (distance) P-C4' energy: -83.895 flat angles C4'-P-C4' energy: -105.758 flat angles P-C4'-P energy: -61.007 tors. eta vs tors. theta energy: -112.594 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 607 Temperature: 1.200000 Total energy: -1391.732996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.732996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.778300 (E_RNA) where: Base-Base interactions energy: -943.113 where: short stacking energy: -395.103 Base-Backbone interact. energy: -2.366 local terms energy: -450.298886 where: bonds (distance) C4'-P energy: -98.125 bonds (distance) P-C4' energy: -100.398 flat angles C4'-P-C4' energy: -102.236 flat angles P-C4'-P energy: -47.515 tors. eta vs tors. theta energy: -102.025 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 607 Temperature: 1.250000 Total energy: -1363.999305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.999305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.917097 (E_RNA) where: Base-Base interactions energy: -974.633 where: short stacking energy: -378.320 Base-Backbone interact. energy: -4.026 local terms energy: -390.258154 where: bonds (distance) C4'-P energy: -74.881 bonds (distance) P-C4' energy: -82.603 flat angles C4'-P-C4' energy: -85.893 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -105.560 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 607 Temperature: 1.300000 Total energy: -1310.256468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.256468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.932613 (E_RNA) where: Base-Base interactions energy: -901.097 where: short stacking energy: -351.743 Base-Backbone interact. energy: -0.050 local terms energy: -417.785695 where: bonds (distance) C4'-P energy: -84.813 bonds (distance) P-C4' energy: -82.509 flat angles C4'-P-C4' energy: -93.297 flat angles P-C4'-P energy: -70.650 tors. eta vs tors. theta energy: -86.517 Dist. restrs. and SS energy: 8.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 607 Temperature: 1.350000 Total energy: -1187.654035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.654035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.526362 (E_RNA) where: Base-Base interactions energy: -826.734 where: short stacking energy: -325.920 Base-Backbone interact. energy: -1.244 local terms energy: -368.548628 where: bonds (distance) C4'-P energy: -88.345 bonds (distance) P-C4' energy: -74.192 flat angles C4'-P-C4' energy: -91.087 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -71.141 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 608 Temperature: 0.900000 Total energy: -1848.936638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.936638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.890996 (E_RNA) where: Base-Base interactions energy: -1276.180 where: short stacking energy: -532.971 Base-Backbone interact. energy: 1.969 local terms energy: -582.679780 where: bonds (distance) C4'-P energy: -118.811 bonds (distance) P-C4' energy: -98.702 flat angles C4'-P-C4' energy: -119.141 flat angles P-C4'-P energy: -81.454 tors. eta vs tors. theta energy: -164.572 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 608 Temperature: 0.950000 Total energy: -1787.425708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.425708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.947420 (E_RNA) where: Base-Base interactions energy: -1244.693 where: short stacking energy: -502.540 Base-Backbone interact. energy: 0.940 local terms energy: -545.194755 where: bonds (distance) C4'-P energy: -104.946 bonds (distance) P-C4' energy: -92.962 flat angles C4'-P-C4' energy: -119.412 flat angles P-C4'-P energy: -79.876 tors. eta vs tors. theta energy: -147.998 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 608 Temperature: 1.000000 Total energy: -1752.921847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.921847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.778307 (E_RNA) where: Base-Base interactions energy: -1229.782 where: short stacking energy: -515.301 Base-Backbone interact. energy: -1.380 local terms energy: -523.616714 where: bonds (distance) C4'-P energy: -98.608 bonds (distance) P-C4' energy: -96.357 flat angles C4'-P-C4' energy: -108.599 flat angles P-C4'-P energy: -69.544 tors. eta vs tors. theta energy: -150.509 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 608 Temperature: 1.050000 Total energy: -1748.958319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.958319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.645746 (E_RNA) where: Base-Base interactions energy: -1228.164 where: short stacking energy: -495.338 Base-Backbone interact. energy: -2.279 local terms energy: -522.202455 where: bonds (distance) C4'-P energy: -98.546 bonds (distance) P-C4' energy: -88.625 flat angles C4'-P-C4' energy: -116.863 flat angles P-C4'-P energy: -69.994 tors. eta vs tors. theta energy: -148.175 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 608 Temperature: 1.100000 Total energy: -1566.198375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.198375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.810940 (E_RNA) where: Base-Base interactions energy: -1088.528 where: short stacking energy: -484.039 Base-Backbone interact. energy: 0.442 local terms energy: -482.725687 where: bonds (distance) C4'-P energy: -90.320 bonds (distance) P-C4' energy: -90.890 flat angles C4'-P-C4' energy: -111.589 flat angles P-C4'-P energy: -67.673 tors. eta vs tors. theta energy: -122.254 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 608 Temperature: 1.150000 Total energy: -1544.508552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.508552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.016181 (E_RNA) where: Base-Base interactions energy: -1064.822 where: short stacking energy: -421.392 Base-Backbone interact. energy: -0.619 local terms energy: -480.575090 where: bonds (distance) C4'-P energy: -78.793 bonds (distance) P-C4' energy: -94.892 flat angles C4'-P-C4' energy: -107.532 flat angles P-C4'-P energy: -75.941 tors. eta vs tors. theta energy: -123.418 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 608 Temperature: 1.200000 Total energy: -1417.428878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.428878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.609271 (E_RNA) where: Base-Base interactions energy: -963.369 where: short stacking energy: -405.928 Base-Backbone interact. energy: -1.069 local terms energy: -457.171337 where: bonds (distance) C4'-P energy: -83.254 bonds (distance) P-C4' energy: -95.763 flat angles C4'-P-C4' energy: -91.313 flat angles P-C4'-P energy: -76.126 tors. eta vs tors. theta energy: -110.716 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 608 Temperature: 1.250000 Total energy: -1414.144666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.144666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.882362 (E_RNA) where: Base-Base interactions energy: -983.322 where: short stacking energy: -401.281 Base-Backbone interact. energy: 4.553 local terms energy: -438.113510 where: bonds (distance) C4'-P energy: -82.801 bonds (distance) P-C4' energy: -99.713 flat angles C4'-P-C4' energy: -88.737 flat angles P-C4'-P energy: -52.197 tors. eta vs tors. theta energy: -114.665 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 608 Temperature: 1.300000 Total energy: -1304.405915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.405915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.759100 (E_RNA) where: Base-Base interactions energy: -919.572 where: short stacking energy: -369.985 Base-Backbone interact. energy: 2.970 local terms energy: -396.157339 where: bonds (distance) C4'-P energy: -92.894 bonds (distance) P-C4' energy: -75.353 flat angles C4'-P-C4' energy: -105.903 flat angles P-C4'-P energy: -51.114 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 8.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 608 Temperature: 1.350000 Total energy: -1252.177246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.177246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.851525 (E_RNA) where: Base-Base interactions energy: -872.480 where: short stacking energy: -358.915 Base-Backbone interact. energy: -3.021 local terms energy: -386.350281 where: bonds (distance) C4'-P energy: -73.722 bonds (distance) P-C4' energy: -80.791 flat angles C4'-P-C4' energy: -95.801 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -97.315 Dist. restrs. and SS energy: 9.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 609 Temperature: 0.900000 Total energy: -1872.757413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.757413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.287875 (E_RNA) where: Base-Base interactions energy: -1315.153 where: short stacking energy: -568.011 Base-Backbone interact. energy: -1.005 local terms energy: -565.130282 where: bonds (distance) C4'-P energy: -92.112 bonds (distance) P-C4' energy: -109.548 flat angles C4'-P-C4' energy: -121.857 flat angles P-C4'-P energy: -73.417 tors. eta vs tors. theta energy: -168.196 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 609 Temperature: 0.950000 Total energy: -1809.895035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.895035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.479239 (E_RNA) where: Base-Base interactions energy: -1279.159 where: short stacking energy: -508.786 Base-Backbone interact. energy: -1.930 local terms energy: -529.390726 where: bonds (distance) C4'-P energy: -102.760 bonds (distance) P-C4' energy: -85.958 flat angles C4'-P-C4' energy: -112.198 flat angles P-C4'-P energy: -75.187 tors. eta vs tors. theta energy: -153.287 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 609 Temperature: 1.000000 Total energy: -1764.057703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.057703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.072516 (E_RNA) where: Base-Base interactions energy: -1214.080 where: short stacking energy: -511.793 Base-Backbone interact. energy: -1.695 local terms energy: -549.298417 where: bonds (distance) C4'-P energy: -91.566 bonds (distance) P-C4' energy: -105.970 flat angles C4'-P-C4' energy: -117.928 flat angles P-C4'-P energy: -78.916 tors. eta vs tors. theta energy: -154.918 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 609 Temperature: 1.050000 Total energy: -1713.897722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.897722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.887261 (E_RNA) where: Base-Base interactions energy: -1213.948 where: short stacking energy: -523.414 Base-Backbone interact. energy: 4.533 local terms energy: -506.472920 where: bonds (distance) C4'-P energy: -81.744 bonds (distance) P-C4' energy: -100.014 flat angles C4'-P-C4' energy: -106.079 flat angles P-C4'-P energy: -74.322 tors. eta vs tors. theta energy: -144.314 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 609 Temperature: 1.100000 Total energy: -1568.851189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.851189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.753205 (E_RNA) where: Base-Base interactions energy: -1070.385 where: short stacking energy: -432.165 Base-Backbone interact. energy: 3.960 local terms energy: -506.327749 where: bonds (distance) C4'-P energy: -90.855 bonds (distance) P-C4' energy: -101.517 flat angles C4'-P-C4' energy: -114.014 flat angles P-C4'-P energy: -75.367 tors. eta vs tors. theta energy: -124.574 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 609 Temperature: 1.150000 Total energy: -1523.432202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.432202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.934719 (E_RNA) where: Base-Base interactions energy: -1051.746 where: short stacking energy: -418.112 Base-Backbone interact. energy: -4.271 local terms energy: -468.918370 where: bonds (distance) C4'-P energy: -98.711 bonds (distance) P-C4' energy: -99.856 flat angles C4'-P-C4' energy: -97.885 flat angles P-C4'-P energy: -58.562 tors. eta vs tors. theta energy: -113.906 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 609 Temperature: 1.200000 Total energy: -1392.078942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.078942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.526205 (E_RNA) where: Base-Base interactions energy: -952.888 where: short stacking energy: -373.454 Base-Backbone interact. energy: -0.586 local terms energy: -441.052845 where: bonds (distance) C4'-P energy: -94.596 bonds (distance) P-C4' energy: -93.048 flat angles C4'-P-C4' energy: -101.155 flat angles P-C4'-P energy: -57.377 tors. eta vs tors. theta energy: -94.878 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 609 Temperature: 1.250000 Total energy: -1378.183870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.183870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.893494 (E_RNA) where: Base-Base interactions energy: -955.988 where: short stacking energy: -383.004 Base-Backbone interact. energy: 6.900 local terms energy: -435.805558 where: bonds (distance) C4'-P energy: -95.766 bonds (distance) P-C4' energy: -86.493 flat angles C4'-P-C4' energy: -90.127 flat angles P-C4'-P energy: -55.947 tors. eta vs tors. theta energy: -107.472 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 609 Temperature: 1.300000 Total energy: -1239.063618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.063618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.158604 (E_RNA) where: Base-Base interactions energy: -891.709 where: short stacking energy: -350.625 Base-Backbone interact. energy: -1.858 local terms energy: -352.591663 where: bonds (distance) C4'-P energy: -63.034 bonds (distance) P-C4' energy: -68.076 flat angles C4'-P-C4' energy: -91.074 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -79.646 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 609 Temperature: 1.350000 Total energy: -1272.843259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.843259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.620206 (E_RNA) where: Base-Base interactions energy: -880.162 where: short stacking energy: -345.701 Base-Backbone interact. energy: 0.871 local terms energy: -399.329020 where: bonds (distance) C4'-P energy: -81.392 bonds (distance) P-C4' energy: -83.772 flat angles C4'-P-C4' energy: -100.217 flat angles P-C4'-P energy: -46.118 tors. eta vs tors. theta energy: -87.830 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 610 Temperature: 0.900000 Total energy: -1854.722523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.722523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.966391 (E_RNA) where: Base-Base interactions energy: -1306.986 where: short stacking energy: -549.569 Base-Backbone interact. energy: -3.933 local terms energy: -551.048127 where: bonds (distance) C4'-P energy: -88.334 bonds (distance) P-C4' energy: -104.634 flat angles C4'-P-C4' energy: -110.127 flat angles P-C4'-P energy: -84.266 tors. eta vs tors. theta energy: -163.688 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 610 Temperature: 0.950000 Total energy: -1800.724518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.724518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.996240 (E_RNA) where: Base-Base interactions energy: -1260.338 where: short stacking energy: -515.316 Base-Backbone interact. energy: -4.468 local terms energy: -537.190104 where: bonds (distance) C4'-P energy: -96.564 bonds (distance) P-C4' energy: -93.723 flat angles C4'-P-C4' energy: -117.658 flat angles P-C4'-P energy: -85.866 tors. eta vs tors. theta energy: -143.378 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 610 Temperature: 1.000000 Total energy: -1748.867819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.867819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.716472 (E_RNA) where: Base-Base interactions energy: -1213.660 where: short stacking energy: -498.125 Base-Backbone interact. energy: 1.516 local terms energy: -538.573106 where: bonds (distance) C4'-P energy: -108.929 bonds (distance) P-C4' energy: -84.857 flat angles C4'-P-C4' energy: -122.354 flat angles P-C4'-P energy: -74.743 tors. eta vs tors. theta energy: -147.690 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 610 Temperature: 1.050000 Total energy: -1694.089655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.089655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.231933 (E_RNA) where: Base-Base interactions energy: -1172.536 where: short stacking energy: -468.291 Base-Backbone interact. energy: -0.580 local terms energy: -522.115902 where: bonds (distance) C4'-P energy: -103.494 bonds (distance) P-C4' energy: -88.613 flat angles C4'-P-C4' energy: -105.273 flat angles P-C4'-P energy: -80.094 tors. eta vs tors. theta energy: -144.642 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 610 Temperature: 1.100000 Total energy: -1592.946099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.946099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.991367 (E_RNA) where: Base-Base interactions energy: -1110.374 where: short stacking energy: -459.733 Base-Backbone interact. energy: -1.105 local terms energy: -493.512925 where: bonds (distance) C4'-P energy: -85.889 bonds (distance) P-C4' energy: -95.572 flat angles C4'-P-C4' energy: -115.572 flat angles P-C4'-P energy: -65.920 tors. eta vs tors. theta energy: -130.560 Dist. restrs. and SS energy: 12.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 610 Temperature: 1.150000 Total energy: -1522.192310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.192310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.082539 (E_RNA) where: Base-Base interactions energy: -1062.544 where: short stacking energy: -430.702 Base-Backbone interact. energy: -2.312 local terms energy: -459.227172 where: bonds (distance) C4'-P energy: -72.955 bonds (distance) P-C4' energy: -101.609 flat angles C4'-P-C4' energy: -106.067 flat angles P-C4'-P energy: -61.712 tors. eta vs tors. theta energy: -116.884 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 610 Temperature: 1.200000 Total energy: -1488.191521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.191521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.726117 (E_RNA) where: Base-Base interactions energy: -1058.000 where: short stacking energy: -405.480 Base-Backbone interact. energy: 0.034 local terms energy: -432.759601 where: bonds (distance) C4'-P energy: -83.819 bonds (distance) P-C4' energy: -73.078 flat angles C4'-P-C4' energy: -105.013 flat angles P-C4'-P energy: -53.605 tors. eta vs tors. theta energy: -117.244 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 610 Temperature: 1.250000 Total energy: -1319.894456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.894456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.666611 (E_RNA) where: Base-Base interactions energy: -909.063 where: short stacking energy: -374.129 Base-Backbone interact. energy: 1.858 local terms energy: -416.461346 where: bonds (distance) C4'-P energy: -76.119 bonds (distance) P-C4' energy: -85.663 flat angles C4'-P-C4' energy: -100.694 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -101.242 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 610 Temperature: 1.300000 Total energy: -1264.245812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.245812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.731647 (E_RNA) where: Base-Base interactions energy: -872.815 where: short stacking energy: -318.192 Base-Backbone interact. energy: -0.974 local terms energy: -394.942782 where: bonds (distance) C4'-P energy: -88.096 bonds (distance) P-C4' energy: -85.357 flat angles C4'-P-C4' energy: -87.095 flat angles P-C4'-P energy: -50.252 tors. eta vs tors. theta energy: -84.143 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 610 Temperature: 1.350000 Total energy: -1262.870797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.870797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.693478 (E_RNA) where: Base-Base interactions energy: -873.898 where: short stacking energy: -353.787 Base-Backbone interact. energy: -1.594 local terms energy: -391.201107 where: bonds (distance) C4'-P energy: -73.695 bonds (distance) P-C4' energy: -86.458 flat angles C4'-P-C4' energy: -92.630 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -92.624 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 611 Temperature: 0.900000 Total energy: -1842.364771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.364771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.035643 (E_RNA) where: Base-Base interactions energy: -1296.045 where: short stacking energy: -533.413 Base-Backbone interact. energy: 1.083 local terms energy: -555.073729 where: bonds (distance) C4'-P energy: -104.752 bonds (distance) P-C4' energy: -103.924 flat angles C4'-P-C4' energy: -109.867 flat angles P-C4'-P energy: -82.573 tors. eta vs tors. theta energy: -153.957 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 611 Temperature: 0.950000 Total energy: -1799.747366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.747366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.968676 (E_RNA) where: Base-Base interactions energy: -1249.147 where: short stacking energy: -512.753 Base-Backbone interact. energy: -3.290 local terms energy: -549.531561 where: bonds (distance) C4'-P energy: -96.652 bonds (distance) P-C4' energy: -101.651 flat angles C4'-P-C4' energy: -116.749 flat angles P-C4'-P energy: -82.239 tors. eta vs tors. theta energy: -152.241 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 611 Temperature: 1.000000 Total energy: -1758.136592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.136592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.059813 (E_RNA) where: Base-Base interactions energy: -1222.571 where: short stacking energy: -493.438 Base-Backbone interact. energy: -4.154 local terms energy: -532.334226 where: bonds (distance) C4'-P energy: -90.658 bonds (distance) P-C4' energy: -109.052 flat angles C4'-P-C4' energy: -120.200 flat angles P-C4'-P energy: -73.634 tors. eta vs tors. theta energy: -138.791 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 611 Temperature: 1.050000 Total energy: -1703.083072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.083072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.293264 (E_RNA) where: Base-Base interactions energy: -1214.969 where: short stacking energy: -512.203 Base-Backbone interact. energy: -2.804 local terms energy: -486.520208 where: bonds (distance) C4'-P energy: -74.494 bonds (distance) P-C4' energy: -101.717 flat angles C4'-P-C4' energy: -108.209 flat angles P-C4'-P energy: -59.704 tors. eta vs tors. theta energy: -142.396 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 611 Temperature: 1.100000 Total energy: -1610.431252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.431252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.022265 (E_RNA) where: Base-Base interactions energy: -1101.029 where: short stacking energy: -464.099 Base-Backbone interact. energy: 1.106 local terms energy: -520.099034 where: bonds (distance) C4'-P energy: -98.978 bonds (distance) P-C4' energy: -104.937 flat angles C4'-P-C4' energy: -110.470 flat angles P-C4'-P energy: -75.525 tors. eta vs tors. theta energy: -130.190 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 611 Temperature: 1.150000 Total energy: -1535.716865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.716865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.671436 (E_RNA) where: Base-Base interactions energy: -1070.876 where: short stacking energy: -454.739 Base-Backbone interact. energy: -2.369 local terms energy: -464.426574 where: bonds (distance) C4'-P energy: -88.659 bonds (distance) P-C4' energy: -86.935 flat angles C4'-P-C4' energy: -113.761 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -121.600 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 611 Temperature: 1.200000 Total energy: -1440.994395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.994395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.870513 (E_RNA) where: Base-Base interactions energy: -964.732 where: short stacking energy: -380.054 Base-Backbone interact. energy: -3.022 local terms energy: -475.116776 where: bonds (distance) C4'-P energy: -85.884 bonds (distance) P-C4' energy: -104.285 flat angles C4'-P-C4' energy: -109.012 flat angles P-C4'-P energy: -65.281 tors. eta vs tors. theta energy: -110.656 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 611 Temperature: 1.250000 Total energy: -1334.831590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.831590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.441592 (E_RNA) where: Base-Base interactions energy: -915.303 where: short stacking energy: -374.145 Base-Backbone interact. energy: 0.830 local terms energy: -424.967852 where: bonds (distance) C4'-P energy: -98.710 bonds (distance) P-C4' energy: -85.155 flat angles C4'-P-C4' energy: -101.610 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -104.217 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 611 Temperature: 1.300000 Total energy: -1253.604974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.604974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.992618 (E_RNA) where: Base-Base interactions energy: -871.737 where: short stacking energy: -360.248 Base-Backbone interact. energy: -1.573 local terms energy: -386.682056 where: bonds (distance) C4'-P energy: -65.981 bonds (distance) P-C4' energy: -66.737 flat angles C4'-P-C4' energy: -106.387 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -99.568 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 611 Temperature: 1.350000 Total energy: -1210.208146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.208146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.292737 (E_RNA) where: Base-Base interactions energy: -856.083 where: short stacking energy: -323.410 Base-Backbone interact. energy: -4.932 local terms energy: -358.277316 where: bonds (distance) C4'-P energy: -83.422 bonds (distance) P-C4' energy: -67.605 flat angles C4'-P-C4' energy: -88.016 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -80.978 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 612 Temperature: 0.900000 Total energy: -1882.816941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.816941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.906893 (E_RNA) where: Base-Base interactions energy: -1312.552 where: short stacking energy: -563.594 Base-Backbone interact. energy: 1.893 local terms energy: -580.248446 where: bonds (distance) C4'-P energy: -105.597 bonds (distance) P-C4' energy: -101.598 flat angles C4'-P-C4' energy: -119.917 flat angles P-C4'-P energy: -84.658 tors. eta vs tors. theta energy: -168.479 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 612 Temperature: 0.950000 Total energy: -1832.397601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.397601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.549795 (E_RNA) where: Base-Base interactions energy: -1281.173 where: short stacking energy: -529.304 Base-Backbone interact. energy: -2.860 local terms energy: -549.516267 where: bonds (distance) C4'-P energy: -94.306 bonds (distance) P-C4' energy: -104.145 flat angles C4'-P-C4' energy: -112.928 flat angles P-C4'-P energy: -79.748 tors. eta vs tors. theta energy: -158.389 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 612 Temperature: 1.000000 Total energy: -1756.729922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.729922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.109775 (E_RNA) where: Base-Base interactions energy: -1222.232 where: short stacking energy: -510.160 Base-Backbone interact. energy: -2.094 local terms energy: -533.783780 where: bonds (distance) C4'-P energy: -109.030 bonds (distance) P-C4' energy: -97.117 flat angles C4'-P-C4' energy: -106.272 flat angles P-C4'-P energy: -84.980 tors. eta vs tors. theta energy: -136.384 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 612 Temperature: 1.050000 Total energy: -1687.320568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.320568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.282653 (E_RNA) where: Base-Base interactions energy: -1186.171 where: short stacking energy: -487.618 Base-Backbone interact. energy: -3.172 local terms energy: -499.939706 where: bonds (distance) C4'-P energy: -82.425 bonds (distance) P-C4' energy: -91.337 flat angles C4'-P-C4' energy: -104.743 flat angles P-C4'-P energy: -81.006 tors. eta vs tors. theta energy: -140.429 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 612 Temperature: 1.100000 Total energy: -1544.843042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.843042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.394167 (E_RNA) where: Base-Base interactions energy: -1056.082 where: short stacking energy: -425.825 Base-Backbone interact. energy: -4.799 local terms energy: -485.513708 where: bonds (distance) C4'-P energy: -96.247 bonds (distance) P-C4' energy: -87.268 flat angles C4'-P-C4' energy: -112.293 flat angles P-C4'-P energy: -73.420 tors. eta vs tors. theta energy: -116.286 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 612 Temperature: 1.150000 Total energy: -1545.621299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.621299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.537216 (E_RNA) where: Base-Base interactions energy: -1081.297 where: short stacking energy: -444.443 Base-Backbone interact. energy: -0.881 local terms energy: -469.358329 where: bonds (distance) C4'-P energy: -87.649 bonds (distance) P-C4' energy: -90.521 flat angles C4'-P-C4' energy: -107.174 flat angles P-C4'-P energy: -55.552 tors. eta vs tors. theta energy: -128.463 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 612 Temperature: 1.200000 Total energy: -1379.081230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.081230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.583287 (E_RNA) where: Base-Base interactions energy: -953.473 where: short stacking energy: -366.505 Base-Backbone interact. energy: -1.525 local terms energy: -426.584682 where: bonds (distance) C4'-P energy: -74.190 bonds (distance) P-C4' energy: -95.223 flat angles C4'-P-C4' energy: -113.545 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -100.457 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 612 Temperature: 1.250000 Total energy: -1321.564997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.564997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.880855 (E_RNA) where: Base-Base interactions energy: -910.565 where: short stacking energy: -354.157 Base-Backbone interact. energy: 1.550 local terms energy: -416.865986 where: bonds (distance) C4'-P energy: -83.087 bonds (distance) P-C4' energy: -82.188 flat angles C4'-P-C4' energy: -96.545 flat angles P-C4'-P energy: -52.314 tors. eta vs tors. theta energy: -102.732 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 612 Temperature: 1.300000 Total energy: -1294.055700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.055700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.597163 (E_RNA) where: Base-Base interactions energy: -909.846 where: short stacking energy: -360.459 Base-Backbone interact. energy: -0.196 local terms energy: -398.554744 where: bonds (distance) C4'-P energy: -81.563 bonds (distance) P-C4' energy: -90.433 flat angles C4'-P-C4' energy: -88.285 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -88.682 Dist. restrs. and SS energy: 14.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 612 Temperature: 1.350000 Total energy: -1240.594272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.594272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.915859 (E_RNA) where: Base-Base interactions energy: -850.847 where: short stacking energy: -348.152 Base-Backbone interact. energy: 0.072 local terms energy: -401.140180 where: bonds (distance) C4'-P energy: -88.886 bonds (distance) P-C4' energy: -76.765 flat angles C4'-P-C4' energy: -92.623 flat angles P-C4'-P energy: -65.614 tors. eta vs tors. theta energy: -77.252 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 613 Temperature: 0.900000 Total energy: -1859.059151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.059151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.221024 (E_RNA) where: Base-Base interactions energy: -1297.678 where: short stacking energy: -554.986 Base-Backbone interact. energy: -1.964 local terms energy: -567.579252 where: bonds (distance) C4'-P energy: -98.375 bonds (distance) P-C4' energy: -100.624 flat angles C4'-P-C4' energy: -124.713 flat angles P-C4'-P energy: -81.705 tors. eta vs tors. theta energy: -162.162 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 613 Temperature: 0.950000 Total energy: -1812.376623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.376623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.094618 (E_RNA) where: Base-Base interactions energy: -1252.908 where: short stacking energy: -506.896 Base-Backbone interact. energy: -1.650 local terms energy: -558.536366 where: bonds (distance) C4'-P energy: -113.388 bonds (distance) P-C4' energy: -101.109 flat angles C4'-P-C4' energy: -106.184 flat angles P-C4'-P energy: -85.043 tors. eta vs tors. theta energy: -152.814 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 613 Temperature: 1.000000 Total energy: -1779.906276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.906276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.113313 (E_RNA) where: Base-Base interactions energy: -1260.373 where: short stacking energy: -521.244 Base-Backbone interact. energy: -0.975 local terms energy: -519.766121 where: bonds (distance) C4'-P energy: -90.768 bonds (distance) P-C4' energy: -92.374 flat angles C4'-P-C4' energy: -112.264 flat angles P-C4'-P energy: -73.275 tors. eta vs tors. theta energy: -151.085 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 613 Temperature: 1.050000 Total energy: -1621.913808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.913808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.731618 (E_RNA) where: Base-Base interactions energy: -1126.633 where: short stacking energy: -476.489 Base-Backbone interact. energy: 2.329 local terms energy: -498.426683 where: bonds (distance) C4'-P energy: -92.439 bonds (distance) P-C4' energy: -102.097 flat angles C4'-P-C4' energy: -103.369 flat angles P-C4'-P energy: -57.471 tors. eta vs tors. theta energy: -143.051 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 613 Temperature: 1.100000 Total energy: -1640.442774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.442774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.799180 (E_RNA) where: Base-Base interactions energy: -1148.450 where: short stacking energy: -476.467 Base-Backbone interact. energy: -2.993 local terms energy: -490.356869 where: bonds (distance) C4'-P energy: -86.977 bonds (distance) P-C4' energy: -104.749 flat angles C4'-P-C4' energy: -98.224 flat angles P-C4'-P energy: -70.389 tors. eta vs tors. theta energy: -130.018 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 613 Temperature: 1.150000 Total energy: -1558.410247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.410247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.687121 (E_RNA) where: Base-Base interactions energy: -1066.862 where: short stacking energy: -461.933 Base-Backbone interact. energy: -2.695 local terms energy: -499.129318 where: bonds (distance) C4'-P energy: -94.837 bonds (distance) P-C4' energy: -83.840 flat angles C4'-P-C4' energy: -106.956 flat angles P-C4'-P energy: -73.857 tors. eta vs tors. theta energy: -139.640 Dist. restrs. and SS energy: 10.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 613 Temperature: 1.200000 Total energy: -1392.811155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.811155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.237217 (E_RNA) where: Base-Base interactions energy: -977.410 where: short stacking energy: -375.958 Base-Backbone interact. energy: -2.691 local terms energy: -416.136253 where: bonds (distance) C4'-P energy: -83.767 bonds (distance) P-C4' energy: -76.814 flat angles C4'-P-C4' energy: -92.974 flat angles P-C4'-P energy: -64.647 tors. eta vs tors. theta energy: -97.933 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 613 Temperature: 1.250000 Total energy: -1328.543746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.543746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.786913 (E_RNA) where: Base-Base interactions energy: -926.803 where: short stacking energy: -377.103 Base-Backbone interact. energy: -3.635 local terms energy: -404.349297 where: bonds (distance) C4'-P energy: -72.842 bonds (distance) P-C4' energy: -75.658 flat angles C4'-P-C4' energy: -105.566 flat angles P-C4'-P energy: -53.876 tors. eta vs tors. theta energy: -96.407 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 613 Temperature: 1.300000 Total energy: -1326.891670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.891670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.577489 (E_RNA) where: Base-Base interactions energy: -929.596 where: short stacking energy: -369.930 Base-Backbone interact. energy: -0.190 local terms energy: -402.791432 where: bonds (distance) C4'-P energy: -97.822 bonds (distance) P-C4' energy: -75.362 flat angles C4'-P-C4' energy: -86.671 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -95.538 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 613 Temperature: 1.350000 Total energy: -1255.118591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.118591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.291665 (E_RNA) where: Base-Base interactions energy: -873.413 where: short stacking energy: -350.787 Base-Backbone interact. energy: -0.126 local terms energy: -395.752414 where: bonds (distance) C4'-P energy: -83.389 bonds (distance) P-C4' energy: -90.328 flat angles C4'-P-C4' energy: -80.227 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -86.336 Dist. restrs. and SS energy: 14.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 614 Temperature: 0.900000 Total energy: -1897.702454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.702454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.604600 (E_RNA) where: Base-Base interactions energy: -1304.972 where: short stacking energy: -564.304 Base-Backbone interact. energy: -0.672 local terms energy: -600.960673 where: bonds (distance) C4'-P energy: -112.110 bonds (distance) P-C4' energy: -104.865 flat angles C4'-P-C4' energy: -118.640 flat angles P-C4'-P energy: -92.130 tors. eta vs tors. theta energy: -173.216 Dist. restrs. and SS energy: 8.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 614 Temperature: 0.950000 Total energy: -1799.421769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.421769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.545026 (E_RNA) where: Base-Base interactions energy: -1227.025 where: short stacking energy: -514.245 Base-Backbone interact. energy: -2.169 local terms energy: -571.351179 where: bonds (distance) C4'-P energy: -115.782 bonds (distance) P-C4' energy: -102.776 flat angles C4'-P-C4' energy: -120.416 flat angles P-C4'-P energy: -79.221 tors. eta vs tors. theta energy: -153.156 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 614 Temperature: 1.000000 Total energy: -1783.430702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.430702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.809816 (E_RNA) where: Base-Base interactions energy: -1256.752 where: short stacking energy: -492.439 Base-Backbone interact. energy: -3.421 local terms energy: -525.636412 where: bonds (distance) C4'-P energy: -94.124 bonds (distance) P-C4' energy: -113.373 flat angles C4'-P-C4' energy: -96.417 flat angles P-C4'-P energy: -81.973 tors. eta vs tors. theta energy: -139.750 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 614 Temperature: 1.050000 Total energy: -1636.477070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.477070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.092081 (E_RNA) where: Base-Base interactions energy: -1120.618 where: short stacking energy: -476.677 Base-Backbone interact. energy: -4.501 local terms energy: -512.973148 where: bonds (distance) C4'-P energy: -93.492 bonds (distance) P-C4' energy: -98.906 flat angles C4'-P-C4' energy: -114.539 flat angles P-C4'-P energy: -73.486 tors. eta vs tors. theta energy: -132.549 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 614 Temperature: 1.100000 Total energy: -1645.480618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.480618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.926471 (E_RNA) where: Base-Base interactions energy: -1124.401 where: short stacking energy: -476.152 Base-Backbone interact. energy: -2.851 local terms energy: -520.674095 where: bonds (distance) C4'-P energy: -112.321 bonds (distance) P-C4' energy: -98.935 flat angles C4'-P-C4' energy: -103.978 flat angles P-C4'-P energy: -70.790 tors. eta vs tors. theta energy: -134.651 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 614 Temperature: 1.150000 Total energy: -1549.039876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.039876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.846346 (E_RNA) where: Base-Base interactions energy: -1070.206 where: short stacking energy: -433.780 Base-Backbone interact. energy: -3.048 local terms energy: -483.592099 where: bonds (distance) C4'-P energy: -88.453 bonds (distance) P-C4' energy: -90.777 flat angles C4'-P-C4' energy: -108.393 flat angles P-C4'-P energy: -62.213 tors. eta vs tors. theta energy: -133.756 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 614 Temperature: 1.200000 Total energy: -1415.500290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.500290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.932134 (E_RNA) where: Base-Base interactions energy: -988.215 where: short stacking energy: -419.150 Base-Backbone interact. energy: -2.837 local terms energy: -426.881117 where: bonds (distance) C4'-P energy: -86.879 bonds (distance) P-C4' energy: -78.391 flat angles C4'-P-C4' energy: -100.894 flat angles P-C4'-P energy: -60.918 tors. eta vs tors. theta energy: -99.799 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 614 Temperature: 1.250000 Total energy: -1306.349312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.349312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.427948 (E_RNA) where: Base-Base interactions energy: -905.943 where: short stacking energy: -363.018 Base-Backbone interact. energy: 3.848 local terms energy: -411.332916 where: bonds (distance) C4'-P energy: -75.898 bonds (distance) P-C4' energy: -93.173 flat angles C4'-P-C4' energy: -86.748 flat angles P-C4'-P energy: -68.761 tors. eta vs tors. theta energy: -86.754 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 614 Temperature: 1.300000 Total energy: -1355.974901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.974901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.067388 (E_RNA) where: Base-Base interactions energy: -958.251 where: short stacking energy: -400.543 Base-Backbone interact. energy: 0.220 local terms energy: -403.037088 where: bonds (distance) C4'-P energy: -78.107 bonds (distance) P-C4' energy: -87.286 flat angles C4'-P-C4' energy: -85.251 flat angles P-C4'-P energy: -47.742 tors. eta vs tors. theta energy: -104.652 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 614 Temperature: 1.350000 Total energy: -1196.018017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.018017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.784126 (E_RNA) where: Base-Base interactions energy: -807.928 where: short stacking energy: -335.652 Base-Backbone interact. energy: -3.191 local terms energy: -391.664913 where: bonds (distance) C4'-P energy: -95.043 bonds (distance) P-C4' energy: -96.379 flat angles C4'-P-C4' energy: -78.336 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -81.336 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 615 Temperature: 0.900000 Total energy: -1873.978584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.978584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.285511 (E_RNA) where: Base-Base interactions energy: -1330.171 where: short stacking energy: -565.646 Base-Backbone interact. energy: 9.863 local terms energy: -561.977596 where: bonds (distance) C4'-P energy: -93.792 bonds (distance) P-C4' energy: -89.827 flat angles C4'-P-C4' energy: -120.850 flat angles P-C4'-P energy: -86.759 tors. eta vs tors. theta energy: -170.750 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 615 Temperature: 0.950000 Total energy: -1788.380457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.380457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.121514 (E_RNA) where: Base-Base interactions energy: -1259.847 where: short stacking energy: -528.838 Base-Backbone interact. energy: 0.599 local terms energy: -529.873739 where: bonds (distance) C4'-P energy: -102.710 bonds (distance) P-C4' energy: -103.824 flat angles C4'-P-C4' energy: -102.677 flat angles P-C4'-P energy: -71.606 tors. eta vs tors. theta energy: -149.056 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 615 Temperature: 1.000000 Total energy: -1716.868244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.868244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.663057 (E_RNA) where: Base-Base interactions energy: -1191.210 where: short stacking energy: -499.865 Base-Backbone interact. energy: 5.740 local terms energy: -533.193108 where: bonds (distance) C4'-P energy: -102.082 bonds (distance) P-C4' energy: -94.511 flat angles C4'-P-C4' energy: -111.157 flat angles P-C4'-P energy: -82.948 tors. eta vs tors. theta energy: -142.495 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 615 Temperature: 1.050000 Total energy: -1605.631302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.631302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.579052 (E_RNA) where: Base-Base interactions energy: -1109.128 where: short stacking energy: -450.661 Base-Backbone interact. energy: -2.085 local terms energy: -495.366923 where: bonds (distance) C4'-P energy: -84.780 bonds (distance) P-C4' energy: -107.034 flat angles C4'-P-C4' energy: -107.441 flat angles P-C4'-P energy: -59.156 tors. eta vs tors. theta energy: -136.954 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 615 Temperature: 1.100000 Total energy: -1659.940663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.940663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.378304 (E_RNA) where: Base-Base interactions energy: -1171.385 where: short stacking energy: -468.911 Base-Backbone interact. energy: -0.022 local terms energy: -496.971173 where: bonds (distance) C4'-P energy: -84.876 bonds (distance) P-C4' energy: -97.341 flat angles C4'-P-C4' energy: -111.910 flat angles P-C4'-P energy: -60.971 tors. eta vs tors. theta energy: -141.873 Dist. restrs. and SS energy: 8.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 615 Temperature: 1.150000 Total energy: -1559.750322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.750322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.208383 (E_RNA) where: Base-Base interactions energy: -1083.005 where: short stacking energy: -452.918 Base-Backbone interact. energy: -0.362 local terms energy: -482.841143 where: bonds (distance) C4'-P energy: -89.923 bonds (distance) P-C4' energy: -93.988 flat angles C4'-P-C4' energy: -110.405 flat angles P-C4'-P energy: -61.135 tors. eta vs tors. theta energy: -127.391 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 615 Temperature: 1.200000 Total energy: -1443.079498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.079498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.477987 (E_RNA) where: Base-Base interactions energy: -1018.422 where: short stacking energy: -420.889 Base-Backbone interact. energy: -3.323 local terms energy: -423.732783 where: bonds (distance) C4'-P energy: -70.947 bonds (distance) P-C4' energy: -76.855 flat angles C4'-P-C4' energy: -106.452 flat angles P-C4'-P energy: -61.289 tors. eta vs tors. theta energy: -108.191 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 615 Temperature: 1.250000 Total energy: -1363.806602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.806602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.125444 (E_RNA) where: Base-Base interactions energy: -917.536 where: short stacking energy: -382.462 Base-Backbone interact. energy: 1.035 local terms energy: -452.624134 where: bonds (distance) C4'-P energy: -85.177 bonds (distance) P-C4' energy: -104.777 flat angles C4'-P-C4' energy: -98.811 flat angles P-C4'-P energy: -58.137 tors. eta vs tors. theta energy: -105.722 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 615 Temperature: 1.300000 Total energy: -1306.158986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.158986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.335030 (E_RNA) where: Base-Base interactions energy: -909.829 where: short stacking energy: -360.641 Base-Backbone interact. energy: -2.293 local terms energy: -399.213223 where: bonds (distance) C4'-P energy: -78.857 bonds (distance) P-C4' energy: -73.340 flat angles C4'-P-C4' energy: -98.518 flat angles P-C4'-P energy: -47.081 tors. eta vs tors. theta energy: -101.416 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 615 Temperature: 1.350000 Total energy: -1208.779204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.779204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.492007 (E_RNA) where: Base-Base interactions energy: -820.990 where: short stacking energy: -326.246 Base-Backbone interact. energy: 1.167 local terms energy: -394.668645 where: bonds (distance) C4'-P energy: -82.301 bonds (distance) P-C4' energy: -90.622 flat angles C4'-P-C4' energy: -87.666 flat angles P-C4'-P energy: -53.415 tors. eta vs tors. theta energy: -80.665 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 616 Temperature: 0.900000 Total energy: -1899.381849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.381849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.869491 (E_RNA) where: Base-Base interactions energy: -1335.977 where: short stacking energy: -570.882 Base-Backbone interact. energy: -1.365 local terms energy: -569.527583 where: bonds (distance) C4'-P energy: -102.168 bonds (distance) P-C4' energy: -111.939 flat angles C4'-P-C4' energy: -117.692 flat angles P-C4'-P energy: -67.449 tors. eta vs tors. theta energy: -170.279 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 616 Temperature: 0.950000 Total energy: -1789.443140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.443140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.464589 (E_RNA) where: Base-Base interactions energy: -1254.915 where: short stacking energy: -513.215 Base-Backbone interact. energy: -2.328 local terms energy: -534.221445 where: bonds (distance) C4'-P energy: -106.807 bonds (distance) P-C4' energy: -95.838 flat angles C4'-P-C4' energy: -115.959 flat angles P-C4'-P energy: -84.073 tors. eta vs tors. theta energy: -131.544 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 616 Temperature: 1.000000 Total energy: -1724.654674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.654674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.045515 (E_RNA) where: Base-Base interactions energy: -1187.309 where: short stacking energy: -483.677 Base-Backbone interact. energy: -2.361 local terms energy: -537.376044 where: bonds (distance) C4'-P energy: -86.835 bonds (distance) P-C4' energy: -95.955 flat angles C4'-P-C4' energy: -125.308 flat angles P-C4'-P energy: -83.064 tors. eta vs tors. theta energy: -146.214 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 616 Temperature: 1.050000 Total energy: -1619.572359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.572359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.613358 (E_RNA) where: Base-Base interactions energy: -1119.523 where: short stacking energy: -459.294 Base-Backbone interact. energy: -5.997 local terms energy: -495.092678 where: bonds (distance) C4'-P energy: -88.793 bonds (distance) P-C4' energy: -113.068 flat angles C4'-P-C4' energy: -97.602 flat angles P-C4'-P energy: -71.231 tors. eta vs tors. theta energy: -124.398 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 616 Temperature: 1.100000 Total energy: -1678.554840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.554840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.437005 (E_RNA) where: Base-Base interactions energy: -1203.235 where: short stacking energy: -475.132 Base-Backbone interact. energy: -2.696 local terms energy: -480.505937 where: bonds (distance) C4'-P energy: -72.226 bonds (distance) P-C4' energy: -91.301 flat angles C4'-P-C4' energy: -111.678 flat angles P-C4'-P energy: -67.461 tors. eta vs tors. theta energy: -137.840 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 616 Temperature: 1.150000 Total energy: -1542.466381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.466381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.728685 (E_RNA) where: Base-Base interactions energy: -1056.063 where: short stacking energy: -447.865 Base-Backbone interact. energy: -2.075 local terms energy: -491.590731 where: bonds (distance) C4'-P energy: -102.505 bonds (distance) P-C4' energy: -92.926 flat angles C4'-P-C4' energy: -102.641 flat angles P-C4'-P energy: -64.512 tors. eta vs tors. theta energy: -129.007 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 616 Temperature: 1.200000 Total energy: -1411.186619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.186619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.974124 (E_RNA) where: Base-Base interactions energy: -1000.013 where: short stacking energy: -398.485 Base-Backbone interact. energy: 0.320 local terms energy: -414.281186 where: bonds (distance) C4'-P energy: -73.499 bonds (distance) P-C4' energy: -90.923 flat angles C4'-P-C4' energy: -93.227 flat angles P-C4'-P energy: -55.972 tors. eta vs tors. theta energy: -100.661 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 616 Temperature: 1.250000 Total energy: -1401.436265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.436265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.197657 (E_RNA) where: Base-Base interactions energy: -976.701 where: short stacking energy: -395.826 Base-Backbone interact. energy: -1.955 local terms energy: -424.542109 where: bonds (distance) C4'-P energy: -85.532 bonds (distance) P-C4' energy: -78.965 flat angles C4'-P-C4' energy: -96.711 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -116.349 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 616 Temperature: 1.300000 Total energy: -1239.037325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.037325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.460385 (E_RNA) where: Base-Base interactions energy: -844.785 where: short stacking energy: -328.925 Base-Backbone interact. energy: -0.802 local terms energy: -398.873551 where: bonds (distance) C4'-P energy: -78.283 bonds (distance) P-C4' energy: -75.819 flat angles C4'-P-C4' energy: -88.804 flat angles P-C4'-P energy: -60.958 tors. eta vs tors. theta energy: -95.010 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 616 Temperature: 1.350000 Total energy: -1220.576548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.576548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.071370 (E_RNA) where: Base-Base interactions energy: -829.443 where: short stacking energy: -322.140 Base-Backbone interact. energy: -2.644 local terms energy: -397.984743 where: bonds (distance) C4'-P energy: -89.165 bonds (distance) P-C4' energy: -91.355 flat angles C4'-P-C4' energy: -87.180 flat angles P-C4'-P energy: -56.128 tors. eta vs tors. theta energy: -74.156 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 617 Temperature: 0.900000 Total energy: -1889.803586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.803586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.085538 (E_RNA) where: Base-Base interactions energy: -1305.651 where: short stacking energy: -549.482 Base-Backbone interact. energy: -2.136 local terms energy: -590.298834 where: bonds (distance) C4'-P energy: -111.268 bonds (distance) P-C4' energy: -106.332 flat angles C4'-P-C4' energy: -118.199 flat angles P-C4'-P energy: -90.035 tors. eta vs tors. theta energy: -164.465 Dist. restrs. and SS energy: 8.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 617 Temperature: 0.950000 Total energy: -1827.002098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.002098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.688112 (E_RNA) where: Base-Base interactions energy: -1289.208 where: short stacking energy: -540.528 Base-Backbone interact. energy: -1.796 local terms energy: -538.684222 where: bonds (distance) C4'-P energy: -95.311 bonds (distance) P-C4' energy: -104.783 flat angles C4'-P-C4' energy: -120.500 flat angles P-C4'-P energy: -70.169 tors. eta vs tors. theta energy: -147.922 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 617 Temperature: 1.000000 Total energy: -1761.176637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.176637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.112379 (E_RNA) where: Base-Base interactions energy: -1242.620 where: short stacking energy: -518.042 Base-Backbone interact. energy: -0.388 local terms energy: -519.104459 where: bonds (distance) C4'-P energy: -98.282 bonds (distance) P-C4' energy: -78.263 flat angles C4'-P-C4' energy: -117.036 flat angles P-C4'-P energy: -65.909 tors. eta vs tors. theta energy: -159.614 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 617 Temperature: 1.050000 Total energy: -1676.760629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.760629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.526130 (E_RNA) where: Base-Base interactions energy: -1161.950 where: short stacking energy: -469.134 Base-Backbone interact. energy: 0.998 local terms energy: -519.573543 where: bonds (distance) C4'-P energy: -94.394 bonds (distance) P-C4' energy: -100.092 flat angles C4'-P-C4' energy: -111.657 flat angles P-C4'-P energy: -71.336 tors. eta vs tors. theta energy: -142.095 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 617 Temperature: 1.100000 Total energy: -1574.422400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.422400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.004499 (E_RNA) where: Base-Base interactions energy: -1101.172 where: short stacking energy: -458.036 Base-Backbone interact. energy: 1.769 local terms energy: -479.601063 where: bonds (distance) C4'-P energy: -88.779 bonds (distance) P-C4' energy: -88.144 flat angles C4'-P-C4' energy: -101.141 flat angles P-C4'-P energy: -76.870 tors. eta vs tors. theta energy: -124.666 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 617 Temperature: 1.150000 Total energy: -1559.801686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.801686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.508850 (E_RNA) where: Base-Base interactions energy: -1092.032 where: short stacking energy: -445.000 Base-Backbone interact. energy: -1.415 local terms energy: -474.062013 where: bonds (distance) C4'-P energy: -88.391 bonds (distance) P-C4' energy: -79.567 flat angles C4'-P-C4' energy: -97.864 flat angles P-C4'-P energy: -75.435 tors. eta vs tors. theta energy: -132.806 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 617 Temperature: 1.200000 Total energy: -1425.789029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.789029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.408876 (E_RNA) where: Base-Base interactions energy: -971.161 where: short stacking energy: -402.125 Base-Backbone interact. energy: 6.661 local terms energy: -463.909070 where: bonds (distance) C4'-P energy: -93.311 bonds (distance) P-C4' energy: -105.138 flat angles C4'-P-C4' energy: -101.702 flat angles P-C4'-P energy: -61.594 tors. eta vs tors. theta energy: -102.164 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 617 Temperature: 1.250000 Total energy: -1401.733526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.733526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.651918 (E_RNA) where: Base-Base interactions energy: -950.014 where: short stacking energy: -394.614 Base-Backbone interact. energy: -0.267 local terms energy: -453.370614 where: bonds (distance) C4'-P energy: -87.248 bonds (distance) P-C4' energy: -87.615 flat angles C4'-P-C4' energy: -93.315 flat angles P-C4'-P energy: -73.654 tors. eta vs tors. theta energy: -111.538 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 617 Temperature: 1.300000 Total energy: -1285.830789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.830789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.407290 (E_RNA) where: Base-Base interactions energy: -894.493 where: short stacking energy: -335.884 Base-Backbone interact. energy: 2.019 local terms energy: -397.932416 where: bonds (distance) C4'-P energy: -80.159 bonds (distance) P-C4' energy: -72.422 flat angles C4'-P-C4' energy: -89.840 flat angles P-C4'-P energy: -60.876 tors. eta vs tors. theta energy: -94.635 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 617 Temperature: 1.350000 Total energy: -1214.793178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.793178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.517039 (E_RNA) where: Base-Base interactions energy: -857.649 where: short stacking energy: -333.782 Base-Backbone interact. energy: 5.334 local terms energy: -369.201821 where: bonds (distance) C4'-P energy: -86.870 bonds (distance) P-C4' energy: -75.927 flat angles C4'-P-C4' energy: -80.831 flat angles P-C4'-P energy: -57.756 tors. eta vs tors. theta energy: -67.818 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 618 Temperature: 0.900000 Total energy: -1879.478932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.478932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.382815 (E_RNA) where: Base-Base interactions energy: -1318.682 where: short stacking energy: -547.278 Base-Backbone interact. energy: -1.409 local terms energy: -566.291827 where: bonds (distance) C4'-P energy: -104.662 bonds (distance) P-C4' energy: -100.697 flat angles C4'-P-C4' energy: -119.979 flat angles P-C4'-P energy: -74.430 tors. eta vs tors. theta energy: -166.523 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 618 Temperature: 0.950000 Total energy: -1840.156698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.156698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.544441 (E_RNA) where: Base-Base interactions energy: -1302.974 where: short stacking energy: -549.245 Base-Backbone interact. energy: 3.449 local terms energy: -543.019472 where: bonds (distance) C4'-P energy: -104.816 bonds (distance) P-C4' energy: -92.398 flat angles C4'-P-C4' energy: -116.290 flat angles P-C4'-P energy: -77.789 tors. eta vs tors. theta energy: -151.727 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 618 Temperature: 1.000000 Total energy: -1769.876898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.876898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.240189 (E_RNA) where: Base-Base interactions energy: -1236.732 where: short stacking energy: -527.824 Base-Backbone interact. energy: -3.450 local terms energy: -531.057709 where: bonds (distance) C4'-P energy: -93.504 bonds (distance) P-C4' energy: -88.575 flat angles C4'-P-C4' energy: -123.710 flat angles P-C4'-P energy: -70.265 tors. eta vs tors. theta energy: -155.002 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 618 Temperature: 1.050000 Total energy: -1672.297785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.297785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.969598 (E_RNA) where: Base-Base interactions energy: -1167.794 where: short stacking energy: -464.591 Base-Backbone interact. energy: -1.484 local terms energy: -507.691481 where: bonds (distance) C4'-P energy: -109.590 bonds (distance) P-C4' energy: -79.866 flat angles C4'-P-C4' energy: -109.774 flat angles P-C4'-P energy: -78.504 tors. eta vs tors. theta energy: -129.958 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 618 Temperature: 1.100000 Total energy: -1543.157902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.157902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.195935 (E_RNA) where: Base-Base interactions energy: -1072.935 where: short stacking energy: -444.377 Base-Backbone interact. energy: 1.944 local terms energy: -479.205791 where: bonds (distance) C4'-P energy: -84.897 bonds (distance) P-C4' energy: -96.616 flat angles C4'-P-C4' energy: -113.815 flat angles P-C4'-P energy: -61.130 tors. eta vs tors. theta energy: -122.747 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 618 Temperature: 1.150000 Total energy: -1513.493390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.493390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.897704 (E_RNA) where: Base-Base interactions energy: -1027.329 where: short stacking energy: -421.057 Base-Backbone interact. energy: -1.323 local terms energy: -497.245408 where: bonds (distance) C4'-P energy: -88.809 bonds (distance) P-C4' energy: -92.771 flat angles C4'-P-C4' energy: -110.347 flat angles P-C4'-P energy: -79.227 tors. eta vs tors. theta energy: -126.092 Dist. restrs. and SS energy: 12.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 618 Temperature: 1.200000 Total energy: -1456.597907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.597907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.660678 (E_RNA) where: Base-Base interactions energy: -1020.099 where: short stacking energy: -422.440 Base-Backbone interact. energy: -5.929 local terms energy: -432.632757 where: bonds (distance) C4'-P energy: -84.406 bonds (distance) P-C4' energy: -99.359 flat angles C4'-P-C4' energy: -90.957 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -112.375 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 618 Temperature: 1.250000 Total energy: -1430.121248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.121248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.902497 (E_RNA) where: Base-Base interactions energy: -974.676 where: short stacking energy: -409.440 Base-Backbone interact. energy: 2.366 local terms energy: -462.592303 where: bonds (distance) C4'-P energy: -85.728 bonds (distance) P-C4' energy: -103.407 flat angles C4'-P-C4' energy: -106.429 flat angles P-C4'-P energy: -50.835 tors. eta vs tors. theta energy: -116.192 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 618 Temperature: 1.300000 Total energy: -1307.068256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.068256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.755011 (E_RNA) where: Base-Base interactions energy: -930.164 where: short stacking energy: -363.600 Base-Backbone interact. energy: 5.327 local terms energy: -383.918148 where: bonds (distance) C4'-P energy: -68.827 bonds (distance) P-C4' energy: -82.346 flat angles C4'-P-C4' energy: -99.964 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -89.353 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 618 Temperature: 1.350000 Total energy: -1148.411096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.411096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.179437 (E_RNA) where: Base-Base interactions energy: -826.168 where: short stacking energy: -326.672 Base-Backbone interact. energy: 2.256 local terms energy: -331.267140 where: bonds (distance) C4'-P energy: -71.998 bonds (distance) P-C4' energy: -81.224 flat angles C4'-P-C4' energy: -87.405 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -54.489 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 619 Temperature: 0.900000 Total energy: -1887.665121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.665121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.563120 (E_RNA) where: Base-Base interactions energy: -1311.533 where: short stacking energy: -564.363 Base-Backbone interact. energy: -0.255 local terms energy: -582.775531 where: bonds (distance) C4'-P energy: -93.128 bonds (distance) P-C4' energy: -113.219 flat angles C4'-P-C4' energy: -125.379 flat angles P-C4'-P energy: -82.252 tors. eta vs tors. theta energy: -168.798 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 619 Temperature: 0.950000 Total energy: -1842.267359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.267359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.526968 (E_RNA) where: Base-Base interactions energy: -1306.415 where: short stacking energy: -535.832 Base-Backbone interact. energy: 0.010 local terms energy: -537.122085 where: bonds (distance) C4'-P energy: -99.263 bonds (distance) P-C4' energy: -103.206 flat angles C4'-P-C4' energy: -115.167 flat angles P-C4'-P energy: -74.484 tors. eta vs tors. theta energy: -145.001 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 619 Temperature: 1.000000 Total energy: -1744.586938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.586938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.170112 (E_RNA) where: Base-Base interactions energy: -1217.498 where: short stacking energy: -515.891 Base-Backbone interact. energy: 2.401 local terms energy: -531.072366 where: bonds (distance) C4'-P energy: -96.475 bonds (distance) P-C4' energy: -95.811 flat angles C4'-P-C4' energy: -114.552 flat angles P-C4'-P energy: -71.540 tors. eta vs tors. theta energy: -152.694 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 619 Temperature: 1.050000 Total energy: -1663.367268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.367268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.628531 (E_RNA) where: Base-Base interactions energy: -1168.858 where: short stacking energy: -466.665 Base-Backbone interact. energy: -1.505 local terms energy: -494.265834 where: bonds (distance) C4'-P energy: -100.693 bonds (distance) P-C4' energy: -94.171 flat angles C4'-P-C4' energy: -99.828 flat angles P-C4'-P energy: -78.566 tors. eta vs tors. theta energy: -121.008 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 619 Temperature: 1.100000 Total energy: -1533.557710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.557710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.858288 (E_RNA) where: Base-Base interactions energy: -1063.193 where: short stacking energy: -439.007 Base-Backbone interact. energy: -1.280 local terms energy: -473.384653 where: bonds (distance) C4'-P energy: -100.603 bonds (distance) P-C4' energy: -86.547 flat angles C4'-P-C4' energy: -104.092 flat angles P-C4'-P energy: -64.745 tors. eta vs tors. theta energy: -117.398 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 619 Temperature: 1.150000 Total energy: -1463.301097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.301097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.728281 (E_RNA) where: Base-Base interactions energy: -1000.474 where: short stacking energy: -418.109 Base-Backbone interact. energy: -0.843 local terms energy: -465.410942 where: bonds (distance) C4'-P energy: -80.344 bonds (distance) P-C4' energy: -95.311 flat angles C4'-P-C4' energy: -102.072 flat angles P-C4'-P energy: -69.119 tors. eta vs tors. theta energy: -118.564 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 619 Temperature: 1.200000 Total energy: -1496.196445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.196445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.530923 (E_RNA) where: Base-Base interactions energy: -1035.282 where: short stacking energy: -421.659 Base-Backbone interact. energy: 1.398 local terms energy: -470.646948 where: bonds (distance) C4'-P energy: -82.696 bonds (distance) P-C4' energy: -88.924 flat angles C4'-P-C4' energy: -100.278 flat angles P-C4'-P energy: -70.410 tors. eta vs tors. theta energy: -128.340 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 619 Temperature: 1.250000 Total energy: -1415.479873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.479873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.568135 (E_RNA) where: Base-Base interactions energy: -1020.312 where: short stacking energy: -405.758 Base-Backbone interact. energy: -0.804 local terms energy: -399.451634 where: bonds (distance) C4'-P energy: -71.169 bonds (distance) P-C4' energy: -82.414 flat angles C4'-P-C4' energy: -96.692 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -103.160 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 619 Temperature: 1.300000 Total energy: -1338.860246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.860246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.994710 (E_RNA) where: Base-Base interactions energy: -961.100 where: short stacking energy: -376.260 Base-Backbone interact. energy: 5.497 local terms energy: -390.391038 where: bonds (distance) C4'-P energy: -79.071 bonds (distance) P-C4' energy: -71.295 flat angles C4'-P-C4' energy: -74.945 flat angles P-C4'-P energy: -63.401 tors. eta vs tors. theta energy: -101.680 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 619 Temperature: 1.350000 Total energy: -1168.770187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.770187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.810232 (E_RNA) where: Base-Base interactions energy: -825.332 where: short stacking energy: -334.968 Base-Backbone interact. energy: -3.582 local terms energy: -344.895624 where: bonds (distance) C4'-P energy: -70.470 bonds (distance) P-C4' energy: -68.137 flat angles C4'-P-C4' energy: -89.900 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -68.085 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 620 Temperature: 0.900000 Total energy: -1844.712028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.712028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.335880 (E_RNA) where: Base-Base interactions energy: -1285.346 where: short stacking energy: -532.818 Base-Backbone interact. energy: -0.089 local terms energy: -560.900832 where: bonds (distance) C4'-P energy: -112.665 bonds (distance) P-C4' energy: -98.949 flat angles C4'-P-C4' energy: -124.852 flat angles P-C4'-P energy: -78.157 tors. eta vs tors. theta energy: -146.278 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 620 Temperature: 0.950000 Total energy: -1830.644134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.644134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.913229 (E_RNA) where: Base-Base interactions energy: -1274.000 where: short stacking energy: -536.238 Base-Backbone interact. energy: 0.179 local terms energy: -565.091888 where: bonds (distance) C4'-P energy: -107.065 bonds (distance) P-C4' energy: -110.617 flat angles C4'-P-C4' energy: -109.793 flat angles P-C4'-P energy: -82.153 tors. eta vs tors. theta energy: -155.464 Dist. restrs. and SS energy: 8.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 620 Temperature: 1.000000 Total energy: -1733.202706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.202706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.823696 (E_RNA) where: Base-Base interactions energy: -1199.938 where: short stacking energy: -493.499 Base-Backbone interact. energy: -4.182 local terms energy: -529.702987 where: bonds (distance) C4'-P energy: -91.483 bonds (distance) P-C4' energy: -98.672 flat angles C4'-P-C4' energy: -119.802 flat angles P-C4'-P energy: -72.717 tors. eta vs tors. theta energy: -147.029 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 620 Temperature: 1.050000 Total energy: -1687.482597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.482597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.081571 (E_RNA) where: Base-Base interactions energy: -1178.490 where: short stacking energy: -497.289 Base-Backbone interact. energy: 1.770 local terms energy: -512.361963 where: bonds (distance) C4'-P energy: -86.100 bonds (distance) P-C4' energy: -108.783 flat angles C4'-P-C4' energy: -114.012 flat angles P-C4'-P energy: -58.237 tors. eta vs tors. theta energy: -145.231 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 620 Temperature: 1.100000 Total energy: -1546.964412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.964412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.647798 (E_RNA) where: Base-Base interactions energy: -1048.564 where: short stacking energy: -426.153 Base-Backbone interact. energy: -0.752 local terms energy: -504.332065 where: bonds (distance) C4'-P energy: -87.384 bonds (distance) P-C4' energy: -103.259 flat angles C4'-P-C4' energy: -117.065 flat angles P-C4'-P energy: -72.408 tors. eta vs tors. theta energy: -124.215 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 620 Temperature: 1.150000 Total energy: -1436.958633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.958633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.271777 (E_RNA) where: Base-Base interactions energy: -1017.907 where: short stacking energy: -429.627 Base-Backbone interact. energy: 0.863 local terms energy: -422.227386 where: bonds (distance) C4'-P energy: -76.462 bonds (distance) P-C4' energy: -85.282 flat angles C4'-P-C4' energy: -81.482 flat angles P-C4'-P energy: -59.333 tors. eta vs tors. theta energy: -119.667 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 620 Temperature: 1.200000 Total energy: -1485.931488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.931488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.703890 (E_RNA) where: Base-Base interactions energy: -1045.788 where: short stacking energy: -414.830 Base-Backbone interact. energy: 2.940 local terms energy: -451.855413 where: bonds (distance) C4'-P energy: -85.217 bonds (distance) P-C4' energy: -87.922 flat angles C4'-P-C4' energy: -103.008 flat angles P-C4'-P energy: -49.576 tors. eta vs tors. theta energy: -126.132 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 620 Temperature: 1.250000 Total energy: -1399.755367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.755367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.618171 (E_RNA) where: Base-Base interactions energy: -987.750 where: short stacking energy: -431.692 Base-Backbone interact. energy: -0.749 local terms energy: -417.119485 where: bonds (distance) C4'-P energy: -68.442 bonds (distance) P-C4' energy: -66.713 flat angles C4'-P-C4' energy: -95.871 flat angles P-C4'-P energy: -68.396 tors. eta vs tors. theta energy: -117.696 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 620 Temperature: 1.300000 Total energy: -1314.293883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.293883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.922617 (E_RNA) where: Base-Base interactions energy: -923.096 where: short stacking energy: -373.196 Base-Backbone interact. energy: -4.203 local terms energy: -389.623370 where: bonds (distance) C4'-P energy: -67.537 bonds (distance) P-C4' energy: -97.770 flat angles C4'-P-C4' energy: -88.984 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -99.080 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 620 Temperature: 1.350000 Total energy: -1247.692162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.692162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.425067 (E_RNA) where: Base-Base interactions energy: -866.686 where: short stacking energy: -326.815 Base-Backbone interact. energy: -1.896 local terms energy: -384.842404 where: bonds (distance) C4'-P energy: -77.919 bonds (distance) P-C4' energy: -82.236 flat angles C4'-P-C4' energy: -95.065 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -79.025 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 621 Temperature: 0.900000 Total energy: -1831.406871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.406871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.514467 (E_RNA) where: Base-Base interactions energy: -1277.497 where: short stacking energy: -531.448 Base-Backbone interact. energy: -1.693 local terms energy: -553.324699 where: bonds (distance) C4'-P energy: -104.958 bonds (distance) P-C4' energy: -105.903 flat angles C4'-P-C4' energy: -110.808 flat angles P-C4'-P energy: -84.560 tors. eta vs tors. theta energy: -147.096 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 621 Temperature: 0.950000 Total energy: -1834.538801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.538801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.566955 (E_RNA) where: Base-Base interactions energy: -1289.048 where: short stacking energy: -530.409 Base-Backbone interact. energy: -0.753 local terms energy: -551.766084 where: bonds (distance) C4'-P energy: -99.188 bonds (distance) P-C4' energy: -100.356 flat angles C4'-P-C4' energy: -107.307 flat angles P-C4'-P energy: -83.246 tors. eta vs tors. theta energy: -161.670 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 621 Temperature: 1.000000 Total energy: -1746.314735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.314735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.354894 (E_RNA) where: Base-Base interactions energy: -1207.796 where: short stacking energy: -519.108 Base-Backbone interact. energy: -1.293 local terms energy: -539.265295 where: bonds (distance) C4'-P energy: -92.380 bonds (distance) P-C4' energy: -102.995 flat angles C4'-P-C4' energy: -120.590 flat angles P-C4'-P energy: -70.236 tors. eta vs tors. theta energy: -153.064 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 621 Temperature: 1.050000 Total energy: -1663.292448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.292448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.959760 (E_RNA) where: Base-Base interactions energy: -1167.980 where: short stacking energy: -465.600 Base-Backbone interact. energy: 1.466 local terms energy: -497.446305 where: bonds (distance) C4'-P energy: -93.741 bonds (distance) P-C4' energy: -96.530 flat angles C4'-P-C4' energy: -99.697 flat angles P-C4'-P energy: -76.730 tors. eta vs tors. theta energy: -130.748 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 621 Temperature: 1.100000 Total energy: -1582.673895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.673895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.482339 (E_RNA) where: Base-Base interactions energy: -1079.857 where: short stacking energy: -451.804 Base-Backbone interact. energy: -2.465 local terms energy: -505.160190 where: bonds (distance) C4'-P energy: -91.471 bonds (distance) P-C4' energy: -102.733 flat angles C4'-P-C4' energy: -105.883 flat angles P-C4'-P energy: -84.471 tors. eta vs tors. theta energy: -120.602 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 621 Temperature: 1.150000 Total energy: -1549.719582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.719582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.930055 (E_RNA) where: Base-Base interactions energy: -1068.528 where: short stacking energy: -443.684 Base-Backbone interact. energy: -1.531 local terms energy: -485.871232 where: bonds (distance) C4'-P energy: -87.652 bonds (distance) P-C4' energy: -97.372 flat angles C4'-P-C4' energy: -104.431 flat angles P-C4'-P energy: -64.566 tors. eta vs tors. theta energy: -131.851 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 621 Temperature: 1.200000 Total energy: -1455.926222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.926222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.689557 (E_RNA) where: Base-Base interactions energy: -1019.697 where: short stacking energy: -390.035 Base-Backbone interact. energy: 1.742 local terms energy: -440.734567 where: bonds (distance) C4'-P energy: -90.396 bonds (distance) P-C4' energy: -84.552 flat angles C4'-P-C4' energy: -98.125 flat angles P-C4'-P energy: -66.669 tors. eta vs tors. theta energy: -100.993 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 621 Temperature: 1.250000 Total energy: -1403.520501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.520501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.723788 (E_RNA) where: Base-Base interactions energy: -985.423 where: short stacking energy: -381.436 Base-Backbone interact. energy: 6.272 local terms energy: -428.572232 where: bonds (distance) C4'-P energy: -83.162 bonds (distance) P-C4' energy: -103.098 flat angles C4'-P-C4' energy: -84.409 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -105.450 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 621 Temperature: 1.300000 Total energy: -1345.801666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.801666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.725945 (E_RNA) where: Base-Base interactions energy: -945.381 where: short stacking energy: -377.328 Base-Backbone interact. energy: -0.999 local terms energy: -402.345580 where: bonds (distance) C4'-P energy: -92.947 bonds (distance) P-C4' energy: -67.586 flat angles C4'-P-C4' energy: -95.078 flat angles P-C4'-P energy: -54.751 tors. eta vs tors. theta energy: -91.984 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 621 Temperature: 1.350000 Total energy: -1211.850231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.850231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.192519 (E_RNA) where: Base-Base interactions energy: -862.865 where: short stacking energy: -328.955 Base-Backbone interact. energy: -1.324 local terms energy: -354.004133 where: bonds (distance) C4'-P energy: -65.777 bonds (distance) P-C4' energy: -70.093 flat angles C4'-P-C4' energy: -78.862 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -83.192 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 622 Temperature: 0.900000 Total energy: -1838.263590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.263590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.934069 (E_RNA) where: Base-Base interactions energy: -1263.311 where: short stacking energy: -537.627 Base-Backbone interact. energy: -2.911 local terms energy: -572.711984 where: bonds (distance) C4'-P energy: -100.254 bonds (distance) P-C4' energy: -110.965 flat angles C4'-P-C4' energy: -127.468 flat angles P-C4'-P energy: -80.247 tors. eta vs tors. theta energy: -153.778 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 622 Temperature: 0.950000 Total energy: -1847.427290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.427290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.194901 (E_RNA) where: Base-Base interactions energy: -1284.626 where: short stacking energy: -540.125 Base-Backbone interact. energy: -4.199 local terms energy: -566.370051 where: bonds (distance) C4'-P energy: -100.121 bonds (distance) P-C4' energy: -94.754 flat angles C4'-P-C4' energy: -123.261 flat angles P-C4'-P energy: -79.322 tors. eta vs tors. theta energy: -168.912 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 622 Temperature: 1.000000 Total energy: -1741.636715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.636715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.443943 (E_RNA) where: Base-Base interactions energy: -1210.365 where: short stacking energy: -511.191 Base-Backbone interact. energy: -1.258 local terms energy: -531.821025 where: bonds (distance) C4'-P energy: -99.781 bonds (distance) P-C4' energy: -102.433 flat angles C4'-P-C4' energy: -99.583 flat angles P-C4'-P energy: -69.029 tors. eta vs tors. theta energy: -160.995 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 622 Temperature: 1.050000 Total energy: -1674.138337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.138337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.137553 (E_RNA) where: Base-Base interactions energy: -1177.622 where: short stacking energy: -476.644 Base-Backbone interact. energy: -4.135 local terms energy: -493.380607 where: bonds (distance) C4'-P energy: -100.587 bonds (distance) P-C4' energy: -92.789 flat angles C4'-P-C4' energy: -104.551 flat angles P-C4'-P energy: -58.265 tors. eta vs tors. theta energy: -137.188 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 622 Temperature: 1.100000 Total energy: -1606.911209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.911209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.695903 (E_RNA) where: Base-Base interactions energy: -1121.901 where: short stacking energy: -460.050 Base-Backbone interact. energy: -2.010 local terms energy: -492.784454 where: bonds (distance) C4'-P energy: -96.088 bonds (distance) P-C4' energy: -95.818 flat angles C4'-P-C4' energy: -108.590 flat angles P-C4'-P energy: -60.008 tors. eta vs tors. theta energy: -132.281 Dist. restrs. and SS energy: 9.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 622 Temperature: 1.150000 Total energy: -1533.594921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.594921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.104795 (E_RNA) where: Base-Base interactions energy: -1043.470 where: short stacking energy: -445.940 Base-Backbone interact. energy: -2.009 local terms energy: -493.626472 where: bonds (distance) C4'-P energy: -87.070 bonds (distance) P-C4' energy: -111.907 flat angles C4'-P-C4' energy: -106.656 flat angles P-C4'-P energy: -56.709 tors. eta vs tors. theta energy: -131.286 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 622 Temperature: 1.200000 Total energy: -1453.337372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.337372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.431348 (E_RNA) where: Base-Base interactions energy: -1014.244 where: short stacking energy: -431.533 Base-Backbone interact. energy: -3.761 local terms energy: -440.425446 where: bonds (distance) C4'-P energy: -84.772 bonds (distance) P-C4' energy: -83.557 flat angles C4'-P-C4' energy: -101.149 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -118.912 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 622 Temperature: 1.250000 Total energy: -1322.937943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.937943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.516069 (E_RNA) where: Base-Base interactions energy: -909.771 where: short stacking energy: -363.671 Base-Backbone interact. energy: 5.465 local terms energy: -423.209227 where: bonds (distance) C4'-P energy: -76.582 bonds (distance) P-C4' energy: -92.160 flat angles C4'-P-C4' energy: -98.940 flat angles P-C4'-P energy: -59.719 tors. eta vs tors. theta energy: -95.808 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 622 Temperature: 1.300000 Total energy: -1358.708489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.708489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.881644 (E_RNA) where: Base-Base interactions energy: -948.207 where: short stacking energy: -388.726 Base-Backbone interact. energy: -2.955 local terms energy: -412.719677 where: bonds (distance) C4'-P energy: -71.236 bonds (distance) P-C4' energy: -72.145 flat angles C4'-P-C4' energy: -92.242 flat angles P-C4'-P energy: -71.391 tors. eta vs tors. theta energy: -105.707 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 622 Temperature: 1.350000 Total energy: -1226.032517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.032517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.170845 (E_RNA) where: Base-Base interactions energy: -875.416 where: short stacking energy: -374.895 Base-Backbone interact. energy: -2.498 local terms energy: -359.257210 where: bonds (distance) C4'-P energy: -69.821 bonds (distance) P-C4' energy: -71.432 flat angles C4'-P-C4' energy: -76.285 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -96.107 Dist. restrs. and SS energy: 11.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 623 Temperature: 0.900000 Total energy: -1834.622036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.622036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.108978 (E_RNA) where: Base-Base interactions energy: -1266.256 where: short stacking energy: -531.829 Base-Backbone interact. energy: 2.169 local terms energy: -572.021890 where: bonds (distance) C4'-P energy: -110.219 bonds (distance) P-C4' energy: -108.038 flat angles C4'-P-C4' energy: -126.308 flat angles P-C4'-P energy: -75.813 tors. eta vs tors. theta energy: -151.644 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 623 Temperature: 0.950000 Total energy: -1849.184168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.184168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.077868 (E_RNA) where: Base-Base interactions energy: -1292.655 where: short stacking energy: -550.316 Base-Backbone interact. energy: -2.162 local terms energy: -562.261397 where: bonds (distance) C4'-P energy: -105.190 bonds (distance) P-C4' energy: -90.938 flat angles C4'-P-C4' energy: -118.863 flat angles P-C4'-P energy: -82.740 tors. eta vs tors. theta energy: -164.529 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 623 Temperature: 1.000000 Total energy: -1739.806651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.806651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.140256 (E_RNA) where: Base-Base interactions energy: -1184.732 where: short stacking energy: -509.810 Base-Backbone interact. energy: -2.948 local terms energy: -555.460053 where: bonds (distance) C4'-P energy: -93.642 bonds (distance) P-C4' energy: -109.977 flat angles C4'-P-C4' energy: -118.763 flat angles P-C4'-P energy: -80.959 tors. eta vs tors. theta energy: -152.118 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 623 Temperature: 1.050000 Total energy: -1660.898266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.898266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.089096 (E_RNA) where: Base-Base interactions energy: -1155.411 where: short stacking energy: -493.513 Base-Backbone interact. energy: -4.153 local terms energy: -503.525891 where: bonds (distance) C4'-P energy: -81.676 bonds (distance) P-C4' energy: -100.172 flat angles C4'-P-C4' energy: -100.960 flat angles P-C4'-P energy: -73.560 tors. eta vs tors. theta energy: -147.158 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 623 Temperature: 1.100000 Total energy: -1648.829526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.829526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.228283 (E_RNA) where: Base-Base interactions energy: -1146.294 where: short stacking energy: -467.463 Base-Backbone interact. energy: 2.526 local terms energy: -512.460036 where: bonds (distance) C4'-P energy: -95.792 bonds (distance) P-C4' energy: -94.457 flat angles C4'-P-C4' energy: -106.347 flat angles P-C4'-P energy: -73.548 tors. eta vs tors. theta energy: -142.316 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 623 Temperature: 1.150000 Total energy: -1479.416891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.416891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.504588 (E_RNA) where: Base-Base interactions energy: -1029.393 where: short stacking energy: -432.847 Base-Backbone interact. energy: 0.044 local terms energy: -461.155333 where: bonds (distance) C4'-P energy: -93.313 bonds (distance) P-C4' energy: -85.063 flat angles C4'-P-C4' energy: -102.388 flat angles P-C4'-P energy: -58.182 tors. eta vs tors. theta energy: -122.210 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 623 Temperature: 1.200000 Total energy: -1455.901545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.901545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.434371 (E_RNA) where: Base-Base interactions energy: -1011.604 where: short stacking energy: -414.652 Base-Backbone interact. energy: -2.280 local terms energy: -444.550936 where: bonds (distance) C4'-P energy: -90.016 bonds (distance) P-C4' energy: -83.551 flat angles C4'-P-C4' energy: -110.943 flat angles P-C4'-P energy: -57.989 tors. eta vs tors. theta energy: -102.052 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 623 Temperature: 1.250000 Total energy: -1342.049355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.049355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.589091 (E_RNA) where: Base-Base interactions energy: -960.202 where: short stacking energy: -377.505 Base-Backbone interact. energy: -2.611 local terms energy: -381.776389 where: bonds (distance) C4'-P energy: -64.104 bonds (distance) P-C4' energy: -83.209 flat angles C4'-P-C4' energy: -87.367 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -97.728 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 623 Temperature: 1.300000 Total energy: -1396.493040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.493040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.188144 (E_RNA) where: Base-Base interactions energy: -959.646 where: short stacking energy: -402.772 Base-Backbone interact. energy: -2.174 local terms energy: -440.367827 where: bonds (distance) C4'-P energy: -75.076 bonds (distance) P-C4' energy: -87.196 flat angles C4'-P-C4' energy: -108.532 flat angles P-C4'-P energy: -65.086 tors. eta vs tors. theta energy: -104.478 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 623 Temperature: 1.350000 Total energy: -1226.696146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.696146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.811812 (E_RNA) where: Base-Base interactions energy: -874.611 where: short stacking energy: -346.964 Base-Backbone interact. energy: 4.567 local terms energy: -367.767831 where: bonds (distance) C4'-P energy: -62.854 bonds (distance) P-C4' energy: -74.272 flat angles C4'-P-C4' energy: -94.173 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -93.777 Dist. restrs. and SS energy: 11.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 624 Temperature: 0.900000 Total energy: -1840.867901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.867901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.179753 (E_RNA) where: Base-Base interactions energy: -1275.353 where: short stacking energy: -538.273 Base-Backbone interact. energy: 2.472 local terms energy: -569.298999 where: bonds (distance) C4'-P energy: -108.162 bonds (distance) P-C4' energy: -112.500 flat angles C4'-P-C4' energy: -119.088 flat angles P-C4'-P energy: -83.763 tors. eta vs tors. theta energy: -145.785 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 624 Temperature: 0.950000 Total energy: -1855.734005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.734005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.852219 (E_RNA) where: Base-Base interactions energy: -1300.152 where: short stacking energy: -536.969 Base-Backbone interact. energy: -1.606 local terms energy: -562.094195 where: bonds (distance) C4'-P energy: -96.198 bonds (distance) P-C4' energy: -95.054 flat angles C4'-P-C4' energy: -126.447 flat angles P-C4'-P energy: -84.056 tors. eta vs tors. theta energy: -160.340 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 624 Temperature: 1.000000 Total energy: -1708.877580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.877580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.887023 (E_RNA) where: Base-Base interactions energy: -1189.914 where: short stacking energy: -491.976 Base-Backbone interact. energy: -1.975 local terms energy: -517.997609 where: bonds (distance) C4'-P energy: -82.910 bonds (distance) P-C4' energy: -99.410 flat angles C4'-P-C4' energy: -115.608 flat angles P-C4'-P energy: -79.591 tors. eta vs tors. theta energy: -140.479 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 624 Temperature: 1.050000 Total energy: -1708.030206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.030206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.525161 (E_RNA) where: Base-Base interactions energy: -1199.496 where: short stacking energy: -488.095 Base-Backbone interact. energy: -4.016 local terms energy: -506.013700 where: bonds (distance) C4'-P energy: -102.766 bonds (distance) P-C4' energy: -94.832 flat angles C4'-P-C4' energy: -104.648 flat angles P-C4'-P energy: -61.350 tors. eta vs tors. theta energy: -142.418 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 624 Temperature: 1.100000 Total energy: -1606.803533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.803533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.210162 (E_RNA) where: Base-Base interactions energy: -1113.067 where: short stacking energy: -451.925 Base-Backbone interact. energy: -2.771 local terms energy: -498.372205 where: bonds (distance) C4'-P energy: -92.883 bonds (distance) P-C4' energy: -86.921 flat angles C4'-P-C4' energy: -109.186 flat angles P-C4'-P energy: -75.140 tors. eta vs tors. theta energy: -134.243 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 624 Temperature: 1.150000 Total energy: -1465.982371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.982371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.025521 (E_RNA) where: Base-Base interactions energy: -1035.264 where: short stacking energy: -434.195 Base-Backbone interact. energy: 7.455 local terms energy: -443.216454 where: bonds (distance) C4'-P energy: -78.901 bonds (distance) P-C4' energy: -85.961 flat angles C4'-P-C4' energy: -104.201 flat angles P-C4'-P energy: -61.074 tors. eta vs tors. theta energy: -113.080 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 624 Temperature: 1.200000 Total energy: -1473.782341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.782341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.167220 (E_RNA) where: Base-Base interactions energy: -1034.583 where: short stacking energy: -423.099 Base-Backbone interact. energy: 11.238 local terms energy: -452.822249 where: bonds (distance) C4'-P energy: -87.860 bonds (distance) P-C4' energy: -86.693 flat angles C4'-P-C4' energy: -100.228 flat angles P-C4'-P energy: -67.610 tors. eta vs tors. theta energy: -110.431 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 624 Temperature: 1.250000 Total energy: -1390.752233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.752233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.594575 (E_RNA) where: Base-Base interactions energy: -956.091 where: short stacking energy: -404.084 Base-Backbone interact. energy: 1.168 local terms energy: -440.671195 where: bonds (distance) C4'-P energy: -71.498 bonds (distance) P-C4' energy: -75.282 flat angles C4'-P-C4' energy: -115.274 flat angles P-C4'-P energy: -65.799 tors. eta vs tors. theta energy: -112.818 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 624 Temperature: 1.300000 Total energy: -1379.353836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.353836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.878560 (E_RNA) where: Base-Base interactions energy: -974.159 where: short stacking energy: -396.125 Base-Backbone interact. energy: -2.433 local terms energy: -406.286280 where: bonds (distance) C4'-P energy: -63.036 bonds (distance) P-C4' energy: -85.566 flat angles C4'-P-C4' energy: -96.948 flat angles P-C4'-P energy: -52.189 tors. eta vs tors. theta energy: -108.548 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 624 Temperature: 1.350000 Total energy: -1215.170289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.170289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.517561 (E_RNA) where: Base-Base interactions energy: -853.940 where: short stacking energy: -353.919 Base-Backbone interact. energy: 1.945 local terms energy: -373.522772 where: bonds (distance) C4'-P energy: -67.822 bonds (distance) P-C4' energy: -73.739 flat angles C4'-P-C4' energy: -89.983 flat angles P-C4'-P energy: -57.803 tors. eta vs tors. theta energy: -84.175 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 625 Temperature: 0.900000 Total energy: -1852.444295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.444295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.722468 (E_RNA) where: Base-Base interactions energy: -1294.698 where: short stacking energy: -548.256 Base-Backbone interact. energy: -0.834 local terms energy: -558.189810 where: bonds (distance) C4'-P energy: -94.396 bonds (distance) P-C4' energy: -99.113 flat angles C4'-P-C4' energy: -127.691 flat angles P-C4'-P energy: -85.491 tors. eta vs tors. theta energy: -151.498 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 625 Temperature: 0.950000 Total energy: -1862.581616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.581616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.714454 (E_RNA) where: Base-Base interactions energy: -1288.836 where: short stacking energy: -537.847 Base-Backbone interact. energy: -2.638 local terms energy: -577.241396 where: bonds (distance) C4'-P energy: -102.968 bonds (distance) P-C4' energy: -101.692 flat angles C4'-P-C4' energy: -122.761 flat angles P-C4'-P energy: -86.615 tors. eta vs tors. theta energy: -163.205 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 625 Temperature: 1.000000 Total energy: -1727.723289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.723289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.172068 (E_RNA) where: Base-Base interactions energy: -1215.596 where: short stacking energy: -510.592 Base-Backbone interact. energy: -4.140 local terms energy: -508.435743 where: bonds (distance) C4'-P energy: -91.592 bonds (distance) P-C4' energy: -99.394 flat angles C4'-P-C4' energy: -115.250 flat angles P-C4'-P energy: -62.745 tors. eta vs tors. theta energy: -139.455 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 625 Temperature: 1.050000 Total energy: -1701.640908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.640908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.469916 (E_RNA) where: Base-Base interactions energy: -1192.942 where: short stacking energy: -487.631 Base-Backbone interact. energy: -5.387 local terms energy: -505.141125 where: bonds (distance) C4'-P energy: -88.075 bonds (distance) P-C4' energy: -92.341 flat angles C4'-P-C4' energy: -110.139 flat angles P-C4'-P energy: -79.632 tors. eta vs tors. theta energy: -134.954 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 625 Temperature: 1.100000 Total energy: -1656.386204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.386204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.930089 (E_RNA) where: Base-Base interactions energy: -1128.967 where: short stacking energy: -468.636 Base-Backbone interact. energy: -1.920 local terms energy: -532.043403 where: bonds (distance) C4'-P energy: -96.781 bonds (distance) P-C4' energy: -107.803 flat angles C4'-P-C4' energy: -116.731 flat angles P-C4'-P energy: -65.444 tors. eta vs tors. theta energy: -145.285 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 625 Temperature: 1.150000 Total energy: -1454.424443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.424443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.231681 (E_RNA) where: Base-Base interactions energy: -1014.941 where: short stacking energy: -428.185 Base-Backbone interact. energy: 4.570 local terms energy: -451.860499 where: bonds (distance) C4'-P energy: -91.252 bonds (distance) P-C4' energy: -87.340 flat angles C4'-P-C4' energy: -92.477 flat angles P-C4'-P energy: -69.079 tors. eta vs tors. theta energy: -111.712 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 625 Temperature: 1.200000 Total energy: -1411.508996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.508996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.442947 (E_RNA) where: Base-Base interactions energy: -987.688 where: short stacking energy: -388.054 Base-Backbone interact. energy: 0.373 local terms energy: -427.127946 where: bonds (distance) C4'-P energy: -76.462 bonds (distance) P-C4' energy: -89.768 flat angles C4'-P-C4' energy: -99.509 flat angles P-C4'-P energy: -63.396 tors. eta vs tors. theta energy: -97.994 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 625 Temperature: 1.250000 Total energy: -1355.809767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.809767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.839309 (E_RNA) where: Base-Base interactions energy: -975.524 where: short stacking energy: -407.396 Base-Backbone interact. energy: 0.689 local terms energy: -385.005162 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -82.168 flat angles C4'-P-C4' energy: -83.589 flat angles P-C4'-P energy: -58.030 tors. eta vs tors. theta energy: -107.011 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 625 Temperature: 1.300000 Total energy: -1366.461779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.461779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.887554 (E_RNA) where: Base-Base interactions energy: -909.385 where: short stacking energy: -385.841 Base-Backbone interact. energy: -2.093 local terms energy: -458.409399 where: bonds (distance) C4'-P energy: -89.227 bonds (distance) P-C4' energy: -90.355 flat angles C4'-P-C4' energy: -102.853 flat angles P-C4'-P energy: -49.409 tors. eta vs tors. theta energy: -126.565 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 625 Temperature: 1.350000 Total energy: -1241.263648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.263648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.022547 (E_RNA) where: Base-Base interactions energy: -868.551 where: short stacking energy: -348.770 Base-Backbone interact. energy: 1.606 local terms energy: -383.077492 where: bonds (distance) C4'-P energy: -79.908 bonds (distance) P-C4' energy: -78.278 flat angles C4'-P-C4' energy: -85.828 flat angles P-C4'-P energy: -49.976 tors. eta vs tors. theta energy: -89.087 Dist. restrs. and SS energy: 8.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 626 Temperature: 0.900000 Total energy: -1902.159763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.159763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.568037 (E_RNA) where: Base-Base interactions energy: -1326.062 where: short stacking energy: -580.740 Base-Backbone interact. energy: -1.898 local terms energy: -580.607702 where: bonds (distance) C4'-P energy: -109.209 bonds (distance) P-C4' energy: -106.479 flat angles C4'-P-C4' energy: -115.837 flat angles P-C4'-P energy: -70.936 tors. eta vs tors. theta energy: -178.147 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 626 Temperature: 0.950000 Total energy: -1818.035951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.035951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.880337 (E_RNA) where: Base-Base interactions energy: -1275.912 where: short stacking energy: -523.925 Base-Backbone interact. energy: -2.658 local terms energy: -541.310672 where: bonds (distance) C4'-P energy: -102.410 bonds (distance) P-C4' energy: -98.331 flat angles C4'-P-C4' energy: -122.487 flat angles P-C4'-P energy: -67.344 tors. eta vs tors. theta energy: -150.739 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 626 Temperature: 1.000000 Total energy: -1768.883060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.883060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.124694 (E_RNA) where: Base-Base interactions energy: -1240.266 where: short stacking energy: -488.490 Base-Backbone interact. energy: -2.661 local terms energy: -527.197773 where: bonds (distance) C4'-P energy: -107.117 bonds (distance) P-C4' energy: -90.821 flat angles C4'-P-C4' energy: -112.777 flat angles P-C4'-P energy: -74.342 tors. eta vs tors. theta energy: -142.141 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 626 Temperature: 1.050000 Total energy: -1703.398350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.398350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.372736 (E_RNA) where: Base-Base interactions energy: -1188.817 where: short stacking energy: -464.681 Base-Backbone interact. energy: 0.600 local terms energy: -516.155510 where: bonds (distance) C4'-P energy: -98.336 bonds (distance) P-C4' energy: -103.878 flat angles C4'-P-C4' energy: -110.039 flat angles P-C4'-P energy: -62.231 tors. eta vs tors. theta energy: -141.671 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 626 Temperature: 1.100000 Total energy: -1646.392329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.392329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.637065 (E_RNA) where: Base-Base interactions energy: -1141.583 where: short stacking energy: -473.382 Base-Backbone interact. energy: -1.024 local terms energy: -511.030126 where: bonds (distance) C4'-P energy: -93.399 bonds (distance) P-C4' energy: -94.188 flat angles C4'-P-C4' energy: -105.413 flat angles P-C4'-P energy: -67.836 tors. eta vs tors. theta energy: -150.194 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 626 Temperature: 1.150000 Total energy: -1482.075824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.075824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.803577 (E_RNA) where: Base-Base interactions energy: -1012.786 where: short stacking energy: -413.500 Base-Backbone interact. energy: 4.665 local terms energy: -479.682240 where: bonds (distance) C4'-P energy: -96.746 bonds (distance) P-C4' energy: -110.523 flat angles C4'-P-C4' energy: -99.863 flat angles P-C4'-P energy: -55.374 tors. eta vs tors. theta energy: -117.177 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 626 Temperature: 1.200000 Total energy: -1415.452164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.452164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.479231 (E_RNA) where: Base-Base interactions energy: -983.709 where: short stacking energy: -392.459 Base-Backbone interact. energy: -3.499 local terms energy: -433.271976 where: bonds (distance) C4'-P energy: -85.892 bonds (distance) P-C4' energy: -84.251 flat angles C4'-P-C4' energy: -90.097 flat angles P-C4'-P energy: -62.023 tors. eta vs tors. theta energy: -111.009 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 626 Temperature: 1.250000 Total energy: -1387.237769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.237769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.726432 (E_RNA) where: Base-Base interactions energy: -954.590 where: short stacking energy: -369.850 Base-Backbone interact. energy: -0.828 local terms energy: -434.308755 where: bonds (distance) C4'-P energy: -80.713 bonds (distance) P-C4' energy: -104.373 flat angles C4'-P-C4' energy: -94.870 flat angles P-C4'-P energy: -63.229 tors. eta vs tors. theta energy: -91.124 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 626 Temperature: 1.300000 Total energy: -1359.112522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.112522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.799390 (E_RNA) where: Base-Base interactions energy: -960.038 where: short stacking energy: -391.739 Base-Backbone interact. energy: 5.820 local terms energy: -409.581300 where: bonds (distance) C4'-P energy: -73.597 bonds (distance) P-C4' energy: -87.538 flat angles C4'-P-C4' energy: -94.321 flat angles P-C4'-P energy: -48.975 tors. eta vs tors. theta energy: -105.150 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 626 Temperature: 1.350000 Total energy: -1265.727491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.727491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.502546 (E_RNA) where: Base-Base interactions energy: -888.819 where: short stacking energy: -355.788 Base-Backbone interact. energy: -4.438 local terms energy: -379.246025 where: bonds (distance) C4'-P energy: -76.676 bonds (distance) P-C4' energy: -61.070 flat angles C4'-P-C4' energy: -107.931 flat angles P-C4'-P energy: -57.737 tors. eta vs tors. theta energy: -75.832 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 627 Temperature: 0.900000 Total energy: -1899.810611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.810611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.227056 (E_RNA) where: Base-Base interactions energy: -1329.486 where: short stacking energy: -573.756 Base-Backbone interact. energy: -2.426 local terms energy: -575.314815 where: bonds (distance) C4'-P energy: -105.925 bonds (distance) P-C4' energy: -107.130 flat angles C4'-P-C4' energy: -120.509 flat angles P-C4'-P energy: -73.146 tors. eta vs tors. theta energy: -168.604 Dist. restrs. and SS energy: 7.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 627 Temperature: 0.950000 Total energy: -1789.378455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.378455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.455064 (E_RNA) where: Base-Base interactions energy: -1233.066 where: short stacking energy: -532.925 Base-Backbone interact. energy: -1.500 local terms energy: -555.888318 where: bonds (distance) C4'-P energy: -93.304 bonds (distance) P-C4' energy: -116.399 flat angles C4'-P-C4' energy: -116.723 flat angles P-C4'-P energy: -82.874 tors. eta vs tors. theta energy: -146.589 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 627 Temperature: 1.000000 Total energy: -1732.000321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.000321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.122698 (E_RNA) where: Base-Base interactions energy: -1211.918 where: short stacking energy: -494.406 Base-Backbone interact. energy: -2.384 local terms energy: -521.820844 where: bonds (distance) C4'-P energy: -100.398 bonds (distance) P-C4' energy: -103.597 flat angles C4'-P-C4' energy: -107.634 flat angles P-C4'-P energy: -74.493 tors. eta vs tors. theta energy: -135.698 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 627 Temperature: 1.050000 Total energy: -1726.927936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.927936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.971223 (E_RNA) where: Base-Base interactions energy: -1193.657 where: short stacking energy: -506.119 Base-Backbone interact. energy: -2.868 local terms energy: -531.446614 where: bonds (distance) C4'-P energy: -99.412 bonds (distance) P-C4' energy: -90.329 flat angles C4'-P-C4' energy: -112.857 flat angles P-C4'-P energy: -81.329 tors. eta vs tors. theta energy: -147.520 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 627 Temperature: 1.100000 Total energy: -1640.161824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.161824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.892092 (E_RNA) where: Base-Base interactions energy: -1112.507 where: short stacking energy: -475.283 Base-Backbone interact. energy: -2.337 local terms energy: -532.048187 where: bonds (distance) C4'-P energy: -97.185 bonds (distance) P-C4' energy: -93.716 flat angles C4'-P-C4' energy: -115.058 flat angles P-C4'-P energy: -80.162 tors. eta vs tors. theta energy: -145.926 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 627 Temperature: 1.150000 Total energy: -1492.531815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.531815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.380726 (E_RNA) where: Base-Base interactions energy: -1031.868 where: short stacking energy: -455.867 Base-Backbone interact. energy: -2.117 local terms energy: -464.396246 where: bonds (distance) C4'-P energy: -95.691 bonds (distance) P-C4' energy: -87.330 flat angles C4'-P-C4' energy: -92.156 flat angles P-C4'-P energy: -65.656 tors. eta vs tors. theta energy: -123.564 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 627 Temperature: 1.200000 Total energy: -1375.251953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.251953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.096549 (E_RNA) where: Base-Base interactions energy: -951.211 where: short stacking energy: -379.232 Base-Backbone interact. energy: 1.655 local terms energy: -433.541178 where: bonds (distance) C4'-P energy: -83.194 bonds (distance) P-C4' energy: -85.632 flat angles C4'-P-C4' energy: -106.805 flat angles P-C4'-P energy: -64.328 tors. eta vs tors. theta energy: -93.582 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 627 Temperature: 1.250000 Total energy: -1421.796083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.796083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.074876 (E_RNA) where: Base-Base interactions energy: -1007.996 where: short stacking energy: -407.488 Base-Backbone interact. energy: -1.046 local terms energy: -414.033157 where: bonds (distance) C4'-P energy: -75.062 bonds (distance) P-C4' energy: -95.483 flat angles C4'-P-C4' energy: -95.412 flat angles P-C4'-P energy: -52.510 tors. eta vs tors. theta energy: -95.566 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 627 Temperature: 1.300000 Total energy: -1341.718304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.718304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.371854 (E_RNA) where: Base-Base interactions energy: -923.147 where: short stacking energy: -348.721 Base-Backbone interact. energy: 1.174 local terms energy: -426.398601 where: bonds (distance) C4'-P energy: -86.012 bonds (distance) P-C4' energy: -93.157 flat angles C4'-P-C4' energy: -113.046 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -88.086 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 627 Temperature: 1.350000 Total energy: -1286.268701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.268701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.175285 (E_RNA) where: Base-Base interactions energy: -919.066 where: short stacking energy: -362.272 Base-Backbone interact. energy: 9.731 local terms energy: -380.840743 where: bonds (distance) C4'-P energy: -81.850 bonds (distance) P-C4' energy: -71.375 flat angles C4'-P-C4' energy: -88.336 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -100.017 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 628 Temperature: 0.900000 Total energy: -1915.033385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.033385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.534301 (E_RNA) where: Base-Base interactions energy: -1316.403 where: short stacking energy: -546.809 Base-Backbone interact. energy: 0.573 local terms energy: -604.704038 where: bonds (distance) C4'-P energy: -106.914 bonds (distance) P-C4' energy: -113.592 flat angles C4'-P-C4' energy: -126.622 flat angles P-C4'-P energy: -85.669 tors. eta vs tors. theta energy: -171.908 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 628 Temperature: 0.950000 Total energy: -1801.658943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.658943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.101117 (E_RNA) where: Base-Base interactions energy: -1252.444 where: short stacking energy: -519.306 Base-Backbone interact. energy: -2.985 local terms energy: -546.672289 where: bonds (distance) C4'-P energy: -95.136 bonds (distance) P-C4' energy: -116.239 flat angles C4'-P-C4' energy: -106.663 flat angles P-C4'-P energy: -78.255 tors. eta vs tors. theta energy: -150.379 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 628 Temperature: 1.000000 Total energy: -1741.093273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.093273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.462753 (E_RNA) where: Base-Base interactions energy: -1209.237 where: short stacking energy: -477.475 Base-Backbone interact. energy: -4.663 local terms energy: -530.562726 where: bonds (distance) C4'-P energy: -97.120 bonds (distance) P-C4' energy: -106.161 flat angles C4'-P-C4' energy: -114.614 flat angles P-C4'-P energy: -81.205 tors. eta vs tors. theta energy: -131.463 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 628 Temperature: 1.050000 Total energy: -1700.997045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.997045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.567129 (E_RNA) where: Base-Base interactions energy: -1180.632 where: short stacking energy: -485.866 Base-Backbone interact. energy: -0.289 local terms energy: -521.646207 where: bonds (distance) C4'-P energy: -91.772 bonds (distance) P-C4' energy: -85.729 flat angles C4'-P-C4' energy: -110.294 flat angles P-C4'-P energy: -85.902 tors. eta vs tors. theta energy: -147.950 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 628 Temperature: 1.100000 Total energy: -1634.103356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.103356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.962565 (E_RNA) where: Base-Base interactions energy: -1155.852 where: short stacking energy: -454.370 Base-Backbone interact. energy: -1.024 local terms energy: -483.086013 where: bonds (distance) C4'-P energy: -88.468 bonds (distance) P-C4' energy: -100.500 flat angles C4'-P-C4' energy: -93.241 flat angles P-C4'-P energy: -61.972 tors. eta vs tors. theta energy: -138.905 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 628 Temperature: 1.150000 Total energy: -1507.427622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.427622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.947370 (E_RNA) where: Base-Base interactions energy: -1057.852 where: short stacking energy: -431.122 Base-Backbone interact. energy: -4.329 local terms energy: -449.766292 where: bonds (distance) C4'-P energy: -95.282 bonds (distance) P-C4' energy: -83.957 flat angles C4'-P-C4' energy: -95.839 flat angles P-C4'-P energy: -52.998 tors. eta vs tors. theta energy: -121.690 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 628 Temperature: 1.200000 Total energy: -1387.312218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.312218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.354271 (E_RNA) where: Base-Base interactions energy: -941.615 where: short stacking energy: -380.144 Base-Backbone interact. energy: -4.184 local terms energy: -447.555604 where: bonds (distance) C4'-P energy: -96.437 bonds (distance) P-C4' energy: -92.368 flat angles C4'-P-C4' energy: -98.952 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -106.031 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 628 Temperature: 1.250000 Total energy: -1425.309523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.309523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.600471 (E_RNA) where: Base-Base interactions energy: -982.400 where: short stacking energy: -386.617 Base-Backbone interact. energy: 1.365 local terms energy: -445.566039 where: bonds (distance) C4'-P energy: -76.726 bonds (distance) P-C4' energy: -96.586 flat angles C4'-P-C4' energy: -103.323 flat angles P-C4'-P energy: -60.893 tors. eta vs tors. theta energy: -108.038 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 628 Temperature: 1.300000 Total energy: -1371.212076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.212076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.325939 (E_RNA) where: Base-Base interactions energy: -968.022 where: short stacking energy: -391.650 Base-Backbone interact. energy: -2.637 local terms energy: -411.666956 where: bonds (distance) C4'-P energy: -74.037 bonds (distance) P-C4' energy: -76.497 flat angles C4'-P-C4' energy: -93.478 flat angles P-C4'-P energy: -63.663 tors. eta vs tors. theta energy: -103.992 Dist. restrs. and SS energy: 11.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 628 Temperature: 1.350000 Total energy: -1311.810600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.810600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.994899 (E_RNA) where: Base-Base interactions energy: -915.278 where: short stacking energy: -342.870 Base-Backbone interact. energy: 0.559 local terms energy: -400.275822 where: bonds (distance) C4'-P energy: -78.908 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -93.237 flat angles P-C4'-P energy: -55.065 tors. eta vs tors. theta energy: -101.569 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 629 Temperature: 0.900000 Total energy: -1893.493875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.493875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.700437 (E_RNA) where: Base-Base interactions energy: -1321.796 where: short stacking energy: -564.719 Base-Backbone interact. energy: 0.790 local terms energy: -578.694145 where: bonds (distance) C4'-P energy: -97.135 bonds (distance) P-C4' energy: -112.545 flat angles C4'-P-C4' energy: -114.531 flat angles P-C4'-P energy: -83.949 tors. eta vs tors. theta energy: -170.534 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 629 Temperature: 0.950000 Total energy: -1786.613090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.613090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.976870 (E_RNA) where: Base-Base interactions energy: -1256.570 where: short stacking energy: -515.393 Base-Backbone interact. energy: -3.038 local terms energy: -528.368413 where: bonds (distance) C4'-P energy: -95.564 bonds (distance) P-C4' energy: -96.145 flat angles C4'-P-C4' energy: -123.030 flat angles P-C4'-P energy: -78.016 tors. eta vs tors. theta energy: -135.613 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 629 Temperature: 1.000000 Total energy: -1757.745091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.745091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.346936 (E_RNA) where: Base-Base interactions energy: -1214.493 where: short stacking energy: -488.247 Base-Backbone interact. energy: -4.990 local terms energy: -540.863288 where: bonds (distance) C4'-P energy: -97.296 bonds (distance) P-C4' energy: -108.705 flat angles C4'-P-C4' energy: -110.826 flat angles P-C4'-P energy: -72.658 tors. eta vs tors. theta energy: -151.379 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 629 Temperature: 1.050000 Total energy: -1688.686009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.686009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.382957 (E_RNA) where: Base-Base interactions energy: -1181.865 where: short stacking energy: -469.473 Base-Backbone interact. energy: 0.508 local terms energy: -509.026395 where: bonds (distance) C4'-P energy: -94.176 bonds (distance) P-C4' energy: -99.219 flat angles C4'-P-C4' energy: -106.242 flat angles P-C4'-P energy: -71.050 tors. eta vs tors. theta energy: -138.340 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 629 Temperature: 1.100000 Total energy: -1625.929668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.929668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.674181 (E_RNA) where: Base-Base interactions energy: -1118.449 where: short stacking energy: -457.189 Base-Backbone interact. energy: -1.871 local terms energy: -514.354707 where: bonds (distance) C4'-P energy: -99.771 bonds (distance) P-C4' energy: -97.290 flat angles C4'-P-C4' energy: -92.789 flat angles P-C4'-P energy: -79.760 tors. eta vs tors. theta energy: -144.744 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 629 Temperature: 1.150000 Total energy: -1513.685744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.685744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.557508 (E_RNA) where: Base-Base interactions energy: -1030.451 where: short stacking energy: -415.353 Base-Backbone interact. energy: -4.357 local terms energy: -485.748753 where: bonds (distance) C4'-P energy: -93.072 bonds (distance) P-C4' energy: -100.084 flat angles C4'-P-C4' energy: -105.710 flat angles P-C4'-P energy: -68.911 tors. eta vs tors. theta energy: -117.972 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 629 Temperature: 1.200000 Total energy: -1404.104965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.104965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.218722 (E_RNA) where: Base-Base interactions energy: -995.502 where: short stacking energy: -391.940 Base-Backbone interact. energy: 0.416 local terms energy: -413.132460 where: bonds (distance) C4'-P energy: -81.643 bonds (distance) P-C4' energy: -95.315 flat angles C4'-P-C4' energy: -88.324 flat angles P-C4'-P energy: -51.119 tors. eta vs tors. theta energy: -96.730 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 629 Temperature: 1.250000 Total energy: -1453.804796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.804796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.954879 (E_RNA) where: Base-Base interactions energy: -1031.965 where: short stacking energy: -411.993 Base-Backbone interact. energy: -1.800 local terms energy: -423.189222 where: bonds (distance) C4'-P energy: -69.455 bonds (distance) P-C4' energy: -79.225 flat angles C4'-P-C4' energy: -106.961 flat angles P-C4'-P energy: -57.385 tors. eta vs tors. theta energy: -110.164 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 629 Temperature: 1.300000 Total energy: -1312.089041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.089041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.367990 (E_RNA) where: Base-Base interactions energy: -885.913 where: short stacking energy: -347.028 Base-Backbone interact. energy: 5.497 local terms energy: -434.951242 where: bonds (distance) C4'-P energy: -99.325 bonds (distance) P-C4' energy: -97.696 flat angles C4'-P-C4' energy: -84.255 flat angles P-C4'-P energy: -64.063 tors. eta vs tors. theta energy: -89.613 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 629 Temperature: 1.350000 Total energy: -1361.043380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.043380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.423594 (E_RNA) where: Base-Base interactions energy: -948.025 where: short stacking energy: -381.857 Base-Backbone interact. energy: -3.059 local terms energy: -412.339761 where: bonds (distance) C4'-P energy: -94.697 bonds (distance) P-C4' energy: -69.801 flat angles C4'-P-C4' energy: -84.284 flat angles P-C4'-P energy: -53.947 tors. eta vs tors. theta energy: -109.611 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 630 Temperature: 0.900000 Total energy: -1893.513719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.513719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.386231 (E_RNA) where: Base-Base interactions energy: -1323.197 where: short stacking energy: -574.677 Base-Backbone interact. energy: 0.202 local terms energy: -577.391904 where: bonds (distance) C4'-P energy: -107.655 bonds (distance) P-C4' energy: -101.812 flat angles C4'-P-C4' energy: -123.094 flat angles P-C4'-P energy: -77.878 tors. eta vs tors. theta energy: -166.953 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 630 Temperature: 0.950000 Total energy: -1784.624010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.624010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.348905 (E_RNA) where: Base-Base interactions energy: -1236.089 where: short stacking energy: -498.936 Base-Backbone interact. energy: -2.102 local terms energy: -547.157822 where: bonds (distance) C4'-P energy: -87.674 bonds (distance) P-C4' energy: -112.123 flat angles C4'-P-C4' energy: -126.338 flat angles P-C4'-P energy: -80.060 tors. eta vs tors. theta energy: -140.963 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 630 Temperature: 1.000000 Total energy: -1742.152424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.152424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.044435 (E_RNA) where: Base-Base interactions energy: -1204.489 where: short stacking energy: -497.154 Base-Backbone interact. energy: 0.517 local terms energy: -541.072272 where: bonds (distance) C4'-P energy: -83.483 bonds (distance) P-C4' energy: -104.590 flat angles C4'-P-C4' energy: -118.762 flat angles P-C4'-P energy: -85.593 tors. eta vs tors. theta energy: -148.644 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 630 Temperature: 1.050000 Total energy: -1666.607338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.607338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.517438 (E_RNA) where: Base-Base interactions energy: -1170.088 where: short stacking energy: -488.905 Base-Backbone interact. energy: 2.475 local terms energy: -500.904960 where: bonds (distance) C4'-P energy: -92.366 bonds (distance) P-C4' energy: -101.910 flat angles C4'-P-C4' energy: -103.103 flat angles P-C4'-P energy: -63.068 tors. eta vs tors. theta energy: -140.457 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 630 Temperature: 1.100000 Total energy: -1620.676028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.676028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.423941 (E_RNA) where: Base-Base interactions energy: -1123.574 where: short stacking energy: -472.864 Base-Backbone interact. energy: -2.603 local terms energy: -502.246960 where: bonds (distance) C4'-P energy: -91.455 bonds (distance) P-C4' energy: -93.502 flat angles C4'-P-C4' energy: -102.264 flat angles P-C4'-P energy: -76.985 tors. eta vs tors. theta energy: -138.042 Dist. restrs. and SS energy: 7.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 630 Temperature: 1.150000 Total energy: -1594.294346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.294346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.111670 (E_RNA) where: Base-Base interactions energy: -1104.687 where: short stacking energy: -458.074 Base-Backbone interact. energy: -5.719 local terms energy: -485.705160 where: bonds (distance) C4'-P energy: -92.264 bonds (distance) P-C4' energy: -102.345 flat angles C4'-P-C4' energy: -94.995 flat angles P-C4'-P energy: -64.832 tors. eta vs tors. theta energy: -131.270 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 630 Temperature: 1.200000 Total energy: -1456.035579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.035579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.983448 (E_RNA) where: Base-Base interactions energy: -1025.448 where: short stacking energy: -414.858 Base-Backbone interact. energy: -1.770 local terms energy: -431.765469 where: bonds (distance) C4'-P energy: -87.292 bonds (distance) P-C4' energy: -84.621 flat angles C4'-P-C4' energy: -90.978 flat angles P-C4'-P energy: -56.558 tors. eta vs tors. theta energy: -112.316 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 630 Temperature: 1.250000 Total energy: -1369.655938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.655938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.840736 (E_RNA) where: Base-Base interactions energy: -918.115 where: short stacking energy: -348.495 Base-Backbone interact. energy: 0.149 local terms energy: -454.874444 where: bonds (distance) C4'-P energy: -94.303 bonds (distance) P-C4' energy: -97.327 flat angles C4'-P-C4' energy: -100.031 flat angles P-C4'-P energy: -72.113 tors. eta vs tors. theta energy: -91.101 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 630 Temperature: 1.300000 Total energy: -1349.088937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.088937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.550946 (E_RNA) where: Base-Base interactions energy: -955.156 where: short stacking energy: -378.202 Base-Backbone interact. energy: -0.627 local terms energy: -397.767826 where: bonds (distance) C4'-P energy: -82.267 bonds (distance) P-C4' energy: -85.663 flat angles C4'-P-C4' energy: -86.342 flat angles P-C4'-P energy: -49.542 tors. eta vs tors. theta energy: -93.954 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 630 Temperature: 1.350000 Total energy: -1279.039664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.039664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.999373 (E_RNA) where: Base-Base interactions energy: -895.772 where: short stacking energy: -337.561 Base-Backbone interact. energy: 0.953 local terms energy: -387.180638 where: bonds (distance) C4'-P energy: -83.548 bonds (distance) P-C4' energy: -68.776 flat angles C4'-P-C4' energy: -97.088 flat angles P-C4'-P energy: -50.999 tors. eta vs tors. theta energy: -86.769 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 631 Temperature: 0.900000 Total energy: -1895.296351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.296351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.499607 (E_RNA) where: Base-Base interactions energy: -1322.883 where: short stacking energy: -566.414 Base-Backbone interact. energy: -1.292 local terms energy: -578.324501 where: bonds (distance) C4'-P energy: -93.854 bonds (distance) P-C4' energy: -99.755 flat angles C4'-P-C4' energy: -121.039 flat angles P-C4'-P energy: -92.342 tors. eta vs tors. theta energy: -171.334 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 631 Temperature: 0.950000 Total energy: -1779.172777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.172777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.111512 (E_RNA) where: Base-Base interactions energy: -1259.591 where: short stacking energy: -525.827 Base-Backbone interact. energy: -3.832 local terms energy: -517.687988 where: bonds (distance) C4'-P energy: -107.692 bonds (distance) P-C4' energy: -85.774 flat angles C4'-P-C4' energy: -117.248 flat angles P-C4'-P energy: -61.066 tors. eta vs tors. theta energy: -145.909 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 631 Temperature: 1.000000 Total energy: -1768.730971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.730971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.891543 (E_RNA) where: Base-Base interactions energy: -1248.302 where: short stacking energy: -532.427 Base-Backbone interact. energy: -3.977 local terms energy: -518.613503 where: bonds (distance) C4'-P energy: -90.612 bonds (distance) P-C4' energy: -100.184 flat angles C4'-P-C4' energy: -108.479 flat angles P-C4'-P energy: -71.254 tors. eta vs tors. theta energy: -148.084 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 631 Temperature: 1.050000 Total energy: -1712.754920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.754920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.488276 (E_RNA) where: Base-Base interactions energy: -1181.421 where: short stacking energy: -475.158 Base-Backbone interact. energy: -2.968 local terms energy: -530.099490 where: bonds (distance) C4'-P energy: -101.236 bonds (distance) P-C4' energy: -104.723 flat angles C4'-P-C4' energy: -109.162 flat angles P-C4'-P energy: -75.948 tors. eta vs tors. theta energy: -139.030 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 631 Temperature: 1.100000 Total energy: -1622.916181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.916181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.336367 (E_RNA) where: Base-Base interactions energy: -1121.807 where: short stacking energy: -470.669 Base-Backbone interact. energy: -5.279 local terms energy: -503.250397 where: bonds (distance) C4'-P energy: -95.854 bonds (distance) P-C4' energy: -83.234 flat angles C4'-P-C4' energy: -112.791 flat angles P-C4'-P energy: -64.271 tors. eta vs tors. theta energy: -147.100 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 631 Temperature: 1.150000 Total energy: -1541.573879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.573879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.866176 (E_RNA) where: Base-Base interactions energy: -1073.525 where: short stacking energy: -416.675 Base-Backbone interact. energy: -0.104 local terms energy: -470.237580 where: bonds (distance) C4'-P energy: -85.728 bonds (distance) P-C4' energy: -91.659 flat angles C4'-P-C4' energy: -105.743 flat angles P-C4'-P energy: -72.581 tors. eta vs tors. theta energy: -114.527 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 631 Temperature: 1.200000 Total energy: -1475.970300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.970300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.392801 (E_RNA) where: Base-Base interactions energy: -1032.960 where: short stacking energy: -422.720 Base-Backbone interact. energy: 1.134 local terms energy: -450.566378 where: bonds (distance) C4'-P energy: -96.658 bonds (distance) P-C4' energy: -79.529 flat angles C4'-P-C4' energy: -95.038 flat angles P-C4'-P energy: -58.751 tors. eta vs tors. theta energy: -120.590 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 631 Temperature: 1.250000 Total energy: -1427.931591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.931591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.223717 (E_RNA) where: Base-Base interactions energy: -1027.173 where: short stacking energy: -401.758 Base-Backbone interact. energy: 0.359 local terms energy: -405.410373 where: bonds (distance) C4'-P energy: -72.891 bonds (distance) P-C4' energy: -91.907 flat angles C4'-P-C4' energy: -86.112 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -108.068 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 631 Temperature: 1.300000 Total energy: -1343.278546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.278546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.249353 (E_RNA) where: Base-Base interactions energy: -943.729 where: short stacking energy: -374.079 Base-Backbone interact. energy: -0.110 local terms energy: -407.410029 where: bonds (distance) C4'-P energy: -81.141 bonds (distance) P-C4' energy: -96.393 flat angles C4'-P-C4' energy: -86.890 flat angles P-C4'-P energy: -51.499 tors. eta vs tors. theta energy: -91.488 Dist. restrs. and SS energy: 7.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 631 Temperature: 1.350000 Total energy: -1282.670080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.670080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.876615 (E_RNA) where: Base-Base interactions energy: -917.069 where: short stacking energy: -361.865 Base-Backbone interact. energy: -3.679 local terms energy: -370.128452 where: bonds (distance) C4'-P energy: -63.186 bonds (distance) P-C4' energy: -71.015 flat angles C4'-P-C4' energy: -86.106 flat angles P-C4'-P energy: -50.824 tors. eta vs tors. theta energy: -98.997 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 632 Temperature: 0.900000 Total energy: -1906.318733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.318733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.390829 (E_RNA) where: Base-Base interactions energy: -1332.647 where: short stacking energy: -570.970 Base-Backbone interact. energy: -3.435 local terms energy: -576.308733 where: bonds (distance) C4'-P energy: -100.787 bonds (distance) P-C4' energy: -106.938 flat angles C4'-P-C4' energy: -113.114 flat angles P-C4'-P energy: -85.584 tors. eta vs tors. theta energy: -169.886 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 632 Temperature: 0.950000 Total energy: -1789.608181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.608181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.812146 (E_RNA) where: Base-Base interactions energy: -1245.896 where: short stacking energy: -509.286 Base-Backbone interact. energy: -2.958 local terms energy: -541.958424 where: bonds (distance) C4'-P energy: -101.272 bonds (distance) P-C4' energy: -103.517 flat angles C4'-P-C4' energy: -122.312 flat angles P-C4'-P energy: -67.107 tors. eta vs tors. theta energy: -147.751 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 632 Temperature: 1.000000 Total energy: -1748.744950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.744950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.077895 (E_RNA) where: Base-Base interactions energy: -1218.585 where: short stacking energy: -515.008 Base-Backbone interact. energy: -3.520 local terms energy: -532.972494 where: bonds (distance) C4'-P energy: -100.824 bonds (distance) P-C4' energy: -98.011 flat angles C4'-P-C4' energy: -110.636 flat angles P-C4'-P energy: -73.993 tors. eta vs tors. theta energy: -149.509 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 632 Temperature: 1.050000 Total energy: -1686.405992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.405992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.649454 (E_RNA) where: Base-Base interactions energy: -1186.973 where: short stacking energy: -473.755 Base-Backbone interact. energy: -3.425 local terms energy: -498.251309 where: bonds (distance) C4'-P energy: -98.764 bonds (distance) P-C4' energy: -84.261 flat angles C4'-P-C4' energy: -91.951 flat angles P-C4'-P energy: -78.682 tors. eta vs tors. theta energy: -144.594 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 632 Temperature: 1.100000 Total energy: -1619.132324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.132324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.452344 (E_RNA) where: Base-Base interactions energy: -1121.921 where: short stacking energy: -471.924 Base-Backbone interact. energy: 1.340 local terms energy: -504.870887 where: bonds (distance) C4'-P energy: -92.032 bonds (distance) P-C4' energy: -96.235 flat angles C4'-P-C4' energy: -112.258 flat angles P-C4'-P energy: -68.878 tors. eta vs tors. theta energy: -135.468 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 632 Temperature: 1.150000 Total energy: -1577.488815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.488815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.046657 (E_RNA) where: Base-Base interactions energy: -1085.024 where: short stacking energy: -473.737 Base-Backbone interact. energy: 4.017 local terms energy: -500.040032 where: bonds (distance) C4'-P energy: -86.873 bonds (distance) P-C4' energy: -96.852 flat angles C4'-P-C4' energy: -106.059 flat angles P-C4'-P energy: -70.164 tors. eta vs tors. theta energy: -140.092 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 632 Temperature: 1.200000 Total energy: -1417.580048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.580048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.587246 (E_RNA) where: Base-Base interactions energy: -993.582 where: short stacking energy: -410.870 Base-Backbone interact. energy: -3.234 local terms energy: -425.770809 where: bonds (distance) C4'-P energy: -76.916 bonds (distance) P-C4' energy: -82.617 flat angles C4'-P-C4' energy: -94.733 flat angles P-C4'-P energy: -59.604 tors. eta vs tors. theta energy: -111.901 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 632 Temperature: 1.250000 Total energy: -1411.683435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.683435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.397042 (E_RNA) where: Base-Base interactions energy: -1029.985 where: short stacking energy: -407.517 Base-Backbone interact. energy: -0.256 local terms energy: -385.156082 where: bonds (distance) C4'-P energy: -89.238 bonds (distance) P-C4' energy: -61.912 flat angles C4'-P-C4' energy: -92.146 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -99.939 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 632 Temperature: 1.300000 Total energy: -1314.501813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.501813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.459803 (E_RNA) where: Base-Base interactions energy: -929.562 where: short stacking energy: -363.533 Base-Backbone interact. energy: -0.854 local terms energy: -387.044184 where: bonds (distance) C4'-P energy: -71.222 bonds (distance) P-C4' energy: -97.511 flat angles C4'-P-C4' energy: -67.907 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -105.729 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 632 Temperature: 1.350000 Total energy: -1277.661637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.661637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.136247 (E_RNA) where: Base-Base interactions energy: -889.229 where: short stacking energy: -334.074 Base-Backbone interact. energy: -2.499 local terms energy: -392.407521 where: bonds (distance) C4'-P energy: -77.380 bonds (distance) P-C4' energy: -98.356 flat angles C4'-P-C4' energy: -84.242 flat angles P-C4'-P energy: -54.915 tors. eta vs tors. theta energy: -77.515 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 633 Temperature: 0.900000 Total energy: -1896.268426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.268426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.949542 (E_RNA) where: Base-Base interactions energy: -1324.023 where: short stacking energy: -574.559 Base-Backbone interact. energy: -0.145 local terms energy: -578.781210 where: bonds (distance) C4'-P energy: -96.646 bonds (distance) P-C4' energy: -109.486 flat angles C4'-P-C4' energy: -122.725 flat angles P-C4'-P energy: -81.257 tors. eta vs tors. theta energy: -168.668 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 633 Temperature: 0.950000 Total energy: -1784.795757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.795757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.930280 (E_RNA) where: Base-Base interactions energy: -1235.622 where: short stacking energy: -497.839 Base-Backbone interact. energy: -3.798 local terms energy: -546.510634 where: bonds (distance) C4'-P energy: -104.861 bonds (distance) P-C4' energy: -103.555 flat angles C4'-P-C4' energy: -124.136 flat angles P-C4'-P energy: -72.272 tors. eta vs tors. theta energy: -141.687 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 633 Temperature: 1.000000 Total energy: -1757.023695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.023695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.645418 (E_RNA) where: Base-Base interactions energy: -1228.990 where: short stacking energy: -511.024 Base-Backbone interact. energy: -2.929 local terms energy: -526.726610 where: bonds (distance) C4'-P energy: -92.648 bonds (distance) P-C4' energy: -102.724 flat angles C4'-P-C4' energy: -111.019 flat angles P-C4'-P energy: -73.241 tors. eta vs tors. theta energy: -147.095 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 633 Temperature: 1.050000 Total energy: -1680.029879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.029879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.045889 (E_RNA) where: Base-Base interactions energy: -1173.853 where: short stacking energy: -484.666 Base-Backbone interact. energy: -1.794 local terms energy: -505.398942 where: bonds (distance) C4'-P energy: -86.766 bonds (distance) P-C4' energy: -101.607 flat angles C4'-P-C4' energy: -108.790 flat angles P-C4'-P energy: -68.862 tors. eta vs tors. theta energy: -139.375 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 633 Temperature: 1.100000 Total energy: -1656.743668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.743668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.568073 (E_RNA) where: Base-Base interactions energy: -1136.913 where: short stacking energy: -488.772 Base-Backbone interact. energy: 0.843 local terms energy: -528.498917 where: bonds (distance) C4'-P energy: -105.020 bonds (distance) P-C4' energy: -91.498 flat angles C4'-P-C4' energy: -108.360 flat angles P-C4'-P energy: -83.247 tors. eta vs tors. theta energy: -140.374 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 633 Temperature: 1.150000 Total energy: -1564.238016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.238016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.922426 (E_RNA) where: Base-Base interactions energy: -1061.862 where: short stacking energy: -428.683 Base-Backbone interact. energy: -3.027 local terms energy: -504.033568 where: bonds (distance) C4'-P energy: -94.529 bonds (distance) P-C4' energy: -91.506 flat angles C4'-P-C4' energy: -110.292 flat angles P-C4'-P energy: -62.846 tors. eta vs tors. theta energy: -144.861 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 633 Temperature: 1.200000 Total energy: -1435.637196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.637196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.758965 (E_RNA) where: Base-Base interactions energy: -994.818 where: short stacking energy: -402.142 Base-Backbone interact. energy: 1.758 local terms energy: -448.699393 where: bonds (distance) C4'-P energy: -98.526 bonds (distance) P-C4' energy: -95.626 flat angles C4'-P-C4' energy: -102.509 flat angles P-C4'-P energy: -55.763 tors. eta vs tors. theta energy: -96.276 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 633 Temperature: 1.250000 Total energy: -1402.709191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.709191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.675433 (E_RNA) where: Base-Base interactions energy: -973.843 where: short stacking energy: -399.530 Base-Backbone interact. energy: 0.261 local terms energy: -431.093047 where: bonds (distance) C4'-P energy: -87.340 bonds (distance) P-C4' energy: -94.361 flat angles C4'-P-C4' energy: -84.168 flat angles P-C4'-P energy: -64.716 tors. eta vs tors. theta energy: -100.508 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 633 Temperature: 1.300000 Total energy: -1318.451812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.451812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.278742 (E_RNA) where: Base-Base interactions energy: -899.286 where: short stacking energy: -366.176 Base-Backbone interact. energy: 0.747 local terms energy: -423.739431 where: bonds (distance) C4'-P energy: -94.902 bonds (distance) P-C4' energy: -87.421 flat angles C4'-P-C4' energy: -93.983 flat angles P-C4'-P energy: -46.398 tors. eta vs tors. theta energy: -101.035 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 633 Temperature: 1.350000 Total energy: -1254.447625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.447625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.380815 (E_RNA) where: Base-Base interactions energy: -886.525 where: short stacking energy: -365.403 Base-Backbone interact. energy: -1.773 local terms energy: -374.082846 where: bonds (distance) C4'-P energy: -74.009 bonds (distance) P-C4' energy: -72.675 flat angles C4'-P-C4' energy: -82.914 flat angles P-C4'-P energy: -49.551 tors. eta vs tors. theta energy: -94.934 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 634 Temperature: 0.900000 Total energy: -1903.678567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.678567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.535799 (E_RNA) where: Base-Base interactions energy: -1323.325 where: short stacking energy: -551.878 Base-Backbone interact. energy: -2.672 local terms energy: -584.538611 where: bonds (distance) C4'-P energy: -100.457 bonds (distance) P-C4' energy: -108.198 flat angles C4'-P-C4' energy: -115.838 flat angles P-C4'-P energy: -90.910 tors. eta vs tors. theta energy: -169.135 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 634 Temperature: 0.950000 Total energy: -1821.067501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.067501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.845063 (E_RNA) where: Base-Base interactions energy: -1276.681 where: short stacking energy: -539.929 Base-Backbone interact. energy: -2.727 local terms energy: -542.437271 where: bonds (distance) C4'-P energy: -89.485 bonds (distance) P-C4' energy: -110.963 flat angles C4'-P-C4' energy: -113.881 flat angles P-C4'-P energy: -72.296 tors. eta vs tors. theta energy: -155.813 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 634 Temperature: 1.000000 Total energy: -1755.716594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.716594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.400990 (E_RNA) where: Base-Base interactions energy: -1236.416 where: short stacking energy: -505.505 Base-Backbone interact. energy: -4.573 local terms energy: -515.411781 where: bonds (distance) C4'-P energy: -85.837 bonds (distance) P-C4' energy: -95.206 flat angles C4'-P-C4' energy: -111.393 flat angles P-C4'-P energy: -75.935 tors. eta vs tors. theta energy: -147.041 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 634 Temperature: 1.050000 Total energy: -1688.515772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.515772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.201237 (E_RNA) where: Base-Base interactions energy: -1165.916 where: short stacking energy: -471.926 Base-Backbone interact. energy: -2.175 local terms energy: -522.109699 where: bonds (distance) C4'-P energy: -87.203 bonds (distance) P-C4' energy: -112.508 flat angles C4'-P-C4' energy: -119.049 flat angles P-C4'-P energy: -71.005 tors. eta vs tors. theta energy: -132.344 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 634 Temperature: 1.100000 Total energy: -1646.704073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.704073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.449421 (E_RNA) where: Base-Base interactions energy: -1125.652 where: short stacking energy: -460.396 Base-Backbone interact. energy: -3.378 local terms energy: -523.418970 where: bonds (distance) C4'-P energy: -97.300 bonds (distance) P-C4' energy: -88.961 flat angles C4'-P-C4' energy: -121.388 flat angles P-C4'-P energy: -71.614 tors. eta vs tors. theta energy: -144.156 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 634 Temperature: 1.150000 Total energy: -1503.465571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.465571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.377846 (E_RNA) where: Base-Base interactions energy: -1025.854 where: short stacking energy: -426.773 Base-Backbone interact. energy: -3.627 local terms energy: -478.897516 where: bonds (distance) C4'-P energy: -86.105 bonds (distance) P-C4' energy: -88.945 flat angles C4'-P-C4' energy: -104.337 flat angles P-C4'-P energy: -75.965 tors. eta vs tors. theta energy: -123.546 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 634 Temperature: 1.200000 Total energy: -1457.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.211741 (E_RNA) where: Base-Base interactions energy: -1027.435 where: short stacking energy: -399.520 Base-Backbone interact. energy: -0.277 local terms energy: -441.499608 where: bonds (distance) C4'-P energy: -80.505 bonds (distance) P-C4' energy: -97.564 flat angles C4'-P-C4' energy: -80.927 flat angles P-C4'-P energy: -73.727 tors. eta vs tors. theta energy: -108.776 Dist. restrs. and SS energy: 11.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 634 Temperature: 1.250000 Total energy: -1411.694911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.694911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.710878 (E_RNA) where: Base-Base interactions energy: -992.161 where: short stacking energy: -390.010 Base-Backbone interact. energy: -3.479 local terms energy: -420.070774 where: bonds (distance) C4'-P energy: -82.893 bonds (distance) P-C4' energy: -82.373 flat angles C4'-P-C4' energy: -96.089 flat angles P-C4'-P energy: -51.843 tors. eta vs tors. theta energy: -106.874 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 634 Temperature: 1.300000 Total energy: -1368.126305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.126305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.727710 (E_RNA) where: Base-Base interactions energy: -961.903 where: short stacking energy: -392.099 Base-Backbone interact. energy: -2.138 local terms energy: -405.686732 where: bonds (distance) C4'-P energy: -86.409 bonds (distance) P-C4' energy: -77.281 flat angles C4'-P-C4' energy: -89.383 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -109.713 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 634 Temperature: 1.350000 Total energy: -1272.496537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.496537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.472582 (E_RNA) where: Base-Base interactions energy: -903.486 where: short stacking energy: -360.998 Base-Backbone interact. energy: 7.326 local terms energy: -381.312758 where: bonds (distance) C4'-P energy: -68.283 bonds (distance) P-C4' energy: -79.057 flat angles C4'-P-C4' energy: -86.067 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -101.979 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 635 Temperature: 0.900000 Total energy: -1903.468987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.468987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.036937 (E_RNA) where: Base-Base interactions energy: -1339.655 where: short stacking energy: -568.106 Base-Backbone interact. energy: -2.623 local terms energy: -567.759179 where: bonds (distance) C4'-P energy: -100.082 bonds (distance) P-C4' energy: -98.991 flat angles C4'-P-C4' energy: -122.734 flat angles P-C4'-P energy: -81.039 tors. eta vs tors. theta energy: -164.913 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 635 Temperature: 0.950000 Total energy: -1849.905518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.905518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.448972 (E_RNA) where: Base-Base interactions energy: -1306.874 where: short stacking energy: -542.597 Base-Backbone interact. energy: -2.690 local terms energy: -541.885870 where: bonds (distance) C4'-P energy: -100.264 bonds (distance) P-C4' energy: -107.668 flat angles C4'-P-C4' energy: -111.748 flat angles P-C4'-P energy: -81.023 tors. eta vs tors. theta energy: -141.182 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 635 Temperature: 1.000000 Total energy: -1743.646395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.646395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.289764 (E_RNA) where: Base-Base interactions energy: -1226.174 where: short stacking energy: -497.258 Base-Backbone interact. energy: -1.151 local terms energy: -517.965253 where: bonds (distance) C4'-P energy: -94.572 bonds (distance) P-C4' energy: -96.502 flat angles C4'-P-C4' energy: -105.620 flat angles P-C4'-P energy: -67.285 tors. eta vs tors. theta energy: -153.986 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 635 Temperature: 1.050000 Total energy: -1682.962592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.962592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.202306 (E_RNA) where: Base-Base interactions energy: -1183.179 where: short stacking energy: -485.547 Base-Backbone interact. energy: -3.259 local terms energy: -497.764128 where: bonds (distance) C4'-P energy: -100.438 bonds (distance) P-C4' energy: -81.303 flat angles C4'-P-C4' energy: -112.588 flat angles P-C4'-P energy: -70.619 tors. eta vs tors. theta energy: -132.817 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 635 Temperature: 1.100000 Total energy: -1635.541509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.541509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.375153 (E_RNA) where: Base-Base interactions energy: -1118.340 where: short stacking energy: -473.042 Base-Backbone interact. energy: -2.792 local terms energy: -521.243646 where: bonds (distance) C4'-P energy: -105.376 bonds (distance) P-C4' energy: -103.207 flat angles C4'-P-C4' energy: -102.038 flat angles P-C4'-P energy: -73.189 tors. eta vs tors. theta energy: -137.434 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 635 Temperature: 1.150000 Total energy: -1492.098556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.098556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.095170 (E_RNA) where: Base-Base interactions energy: -1040.589 where: short stacking energy: -441.347 Base-Backbone interact. energy: 0.260 local terms energy: -454.766234 where: bonds (distance) C4'-P energy: -68.201 bonds (distance) P-C4' energy: -98.740 flat angles C4'-P-C4' energy: -107.025 flat angles P-C4'-P energy: -61.447 tors. eta vs tors. theta energy: -119.353 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 635 Temperature: 1.200000 Total energy: -1455.074706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.074706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.489989 (E_RNA) where: Base-Base interactions energy: -993.688 where: short stacking energy: -409.005 Base-Backbone interact. energy: -2.021 local terms energy: -467.781347 where: bonds (distance) C4'-P energy: -86.680 bonds (distance) P-C4' energy: -98.452 flat angles C4'-P-C4' energy: -112.647 flat angles P-C4'-P energy: -61.161 tors. eta vs tors. theta energy: -108.841 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 635 Temperature: 1.250000 Total energy: -1458.652499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.652499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.611045 (E_RNA) where: Base-Base interactions energy: -1023.945 where: short stacking energy: -421.924 Base-Backbone interact. energy: -0.076 local terms energy: -439.589689 where: bonds (distance) C4'-P energy: -63.708 bonds (distance) P-C4' energy: -88.334 flat angles C4'-P-C4' energy: -92.930 flat angles P-C4'-P energy: -73.942 tors. eta vs tors. theta energy: -120.675 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 635 Temperature: 1.300000 Total energy: -1360.843155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.843155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.131802 (E_RNA) where: Base-Base interactions energy: -939.679 where: short stacking energy: -378.325 Base-Backbone interact. energy: -0.368 local terms energy: -426.085462 where: bonds (distance) C4'-P energy: -87.399 bonds (distance) P-C4' energy: -85.441 flat angles C4'-P-C4' energy: -81.620 flat angles P-C4'-P energy: -58.736 tors. eta vs tors. theta energy: -112.890 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 635 Temperature: 1.350000 Total energy: -1244.328647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.328647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.080869 (E_RNA) where: Base-Base interactions energy: -881.437 where: short stacking energy: -359.346 Base-Backbone interact. energy: 5.296 local terms energy: -375.940340 where: bonds (distance) C4'-P energy: -74.986 bonds (distance) P-C4' energy: -74.680 flat angles C4'-P-C4' energy: -85.875 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -87.894 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 636 Temperature: 0.900000 Total energy: -1903.504596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.504596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.819732 (E_RNA) where: Base-Base interactions energy: -1335.029 where: short stacking energy: -575.045 Base-Backbone interact. energy: -0.156 local terms energy: -575.634670 where: bonds (distance) C4'-P energy: -104.716 bonds (distance) P-C4' energy: -108.366 flat angles C4'-P-C4' energy: -111.778 flat angles P-C4'-P energy: -75.549 tors. eta vs tors. theta energy: -175.225 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 636 Temperature: 0.950000 Total energy: -1833.340140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.340140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.440898 (E_RNA) where: Base-Base interactions energy: -1272.861 where: short stacking energy: -545.075 Base-Backbone interact. energy: -0.151 local terms energy: -561.428258 where: bonds (distance) C4'-P energy: -114.357 bonds (distance) P-C4' energy: -102.911 flat angles C4'-P-C4' energy: -119.557 flat angles P-C4'-P energy: -76.403 tors. eta vs tors. theta energy: -148.200 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 636 Temperature: 1.000000 Total energy: -1726.217616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.217616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.253769 (E_RNA) where: Base-Base interactions energy: -1200.332 where: short stacking energy: -492.163 Base-Backbone interact. energy: -4.828 local terms energy: -526.093599 where: bonds (distance) C4'-P energy: -96.785 bonds (distance) P-C4' energy: -99.833 flat angles C4'-P-C4' energy: -119.984 flat angles P-C4'-P energy: -68.013 tors. eta vs tors. theta energy: -141.478 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 636 Temperature: 1.050000 Total energy: -1710.270330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.270330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.169973 (E_RNA) where: Base-Base interactions energy: -1204.961 where: short stacking energy: -510.086 Base-Backbone interact. energy: -2.570 local terms energy: -504.638465 where: bonds (distance) C4'-P energy: -88.652 bonds (distance) P-C4' energy: -85.622 flat angles C4'-P-C4' energy: -115.134 flat angles P-C4'-P energy: -69.083 tors. eta vs tors. theta energy: -146.148 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 636 Temperature: 1.100000 Total energy: -1595.651094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.651094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.152615 (E_RNA) where: Base-Base interactions energy: -1117.800 where: short stacking energy: -471.828 Base-Backbone interact. energy: -3.426 local terms energy: -481.927313 where: bonds (distance) C4'-P energy: -82.314 bonds (distance) P-C4' energy: -86.062 flat angles C4'-P-C4' energy: -105.971 flat angles P-C4'-P energy: -62.836 tors. eta vs tors. theta energy: -144.744 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 636 Temperature: 1.150000 Total energy: -1492.949228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.949228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.612501 (E_RNA) where: Base-Base interactions energy: -1040.467 where: short stacking energy: -433.540 Base-Backbone interact. energy: 0.162 local terms energy: -455.308000 where: bonds (distance) C4'-P energy: -93.646 bonds (distance) P-C4' energy: -75.949 flat angles C4'-P-C4' energy: -104.358 flat angles P-C4'-P energy: -65.067 tors. eta vs tors. theta energy: -116.288 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 636 Temperature: 1.200000 Total energy: -1459.698800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.698800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.267546 (E_RNA) where: Base-Base interactions energy: -999.686 where: short stacking energy: -403.267 Base-Backbone interact. energy: 1.229 local terms energy: -462.810538 where: bonds (distance) C4'-P energy: -80.960 bonds (distance) P-C4' energy: -105.797 flat angles C4'-P-C4' energy: -92.155 flat angles P-C4'-P energy: -68.618 tors. eta vs tors. theta energy: -115.280 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 636 Temperature: 1.250000 Total energy: -1350.968646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.968646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.695179 (E_RNA) where: Base-Base interactions energy: -934.546 where: short stacking energy: -347.319 Base-Backbone interact. energy: 1.096 local terms energy: -423.245400 where: bonds (distance) C4'-P energy: -84.030 bonds (distance) P-C4' energy: -102.697 flat angles C4'-P-C4' energy: -84.468 flat angles P-C4'-P energy: -63.626 tors. eta vs tors. theta energy: -88.424 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 636 Temperature: 1.300000 Total energy: -1282.313194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.313194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.953395 (E_RNA) where: Base-Base interactions energy: -902.748 where: short stacking energy: -337.512 Base-Backbone interact. energy: -3.148 local terms energy: -380.057290 where: bonds (distance) C4'-P energy: -90.393 bonds (distance) P-C4' energy: -72.522 flat angles C4'-P-C4' energy: -86.086 flat angles P-C4'-P energy: -55.776 tors. eta vs tors. theta energy: -75.281 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 636 Temperature: 1.350000 Total energy: -1293.399865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.399865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.465678 (E_RNA) where: Base-Base interactions energy: -934.412 where: short stacking energy: -358.321 Base-Backbone interact. energy: 7.201 local terms energy: -374.254386 where: bonds (distance) C4'-P energy: -86.652 bonds (distance) P-C4' energy: -63.161 flat angles C4'-P-C4' energy: -82.178 flat angles P-C4'-P energy: -48.523 tors. eta vs tors. theta energy: -93.740 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 637 Temperature: 0.900000 Total energy: -1891.443998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.443998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.861434 (E_RNA) where: Base-Base interactions energy: -1321.489 where: short stacking energy: -552.123 Base-Backbone interact. energy: -2.685 local terms energy: -574.687167 where: bonds (distance) C4'-P energy: -95.739 bonds (distance) P-C4' energy: -95.164 flat angles C4'-P-C4' energy: -120.950 flat angles P-C4'-P energy: -84.869 tors. eta vs tors. theta energy: -177.965 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 637 Temperature: 0.950000 Total energy: -1818.097766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.097766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.403359 (E_RNA) where: Base-Base interactions energy: -1291.176 where: short stacking energy: -541.845 Base-Backbone interact. energy: -0.931 local terms energy: -527.297128 where: bonds (distance) C4'-P energy: -85.740 bonds (distance) P-C4' energy: -92.289 flat angles C4'-P-C4' energy: -118.676 flat angles P-C4'-P energy: -77.970 tors. eta vs tors. theta energy: -152.622 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 637 Temperature: 1.000000 Total energy: -1716.243973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.243973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.080428 (E_RNA) where: Base-Base interactions energy: -1197.029 where: short stacking energy: -475.204 Base-Backbone interact. energy: -2.194 local terms energy: -518.858275 where: bonds (distance) C4'-P energy: -91.323 bonds (distance) P-C4' energy: -104.174 flat angles C4'-P-C4' energy: -115.167 flat angles P-C4'-P energy: -74.489 tors. eta vs tors. theta energy: -133.705 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 637 Temperature: 1.050000 Total energy: -1705.599968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.599968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.620200 (E_RNA) where: Base-Base interactions energy: -1196.138 where: short stacking energy: -490.935 Base-Backbone interact. energy: 1.726 local terms energy: -512.207594 where: bonds (distance) C4'-P energy: -86.325 bonds (distance) P-C4' energy: -110.177 flat angles C4'-P-C4' energy: -108.992 flat angles P-C4'-P energy: -64.857 tors. eta vs tors. theta energy: -141.857 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 637 Temperature: 1.100000 Total energy: -1603.612593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.612593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.635107 (E_RNA) where: Base-Base interactions energy: -1114.347 where: short stacking energy: -460.398 Base-Backbone interact. energy: 2.618 local terms energy: -498.905566 where: bonds (distance) C4'-P energy: -79.604 bonds (distance) P-C4' energy: -100.724 flat angles C4'-P-C4' energy: -109.334 flat angles P-C4'-P energy: -66.451 tors. eta vs tors. theta energy: -142.793 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 637 Temperature: 1.150000 Total energy: -1493.755312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.755312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.230576 (E_RNA) where: Base-Base interactions energy: -1032.549 where: short stacking energy: -404.421 Base-Backbone interact. energy: -3.181 local terms energy: -460.499945 where: bonds (distance) C4'-P energy: -88.600 bonds (distance) P-C4' energy: -91.980 flat angles C4'-P-C4' energy: -106.105 flat angles P-C4'-P energy: -61.842 tors. eta vs tors. theta energy: -111.972 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 637 Temperature: 1.200000 Total energy: -1463.235871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.235871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.566056 (E_RNA) where: Base-Base interactions energy: -1014.054 where: short stacking energy: -408.383 Base-Backbone interact. energy: 3.067 local terms energy: -454.579591 where: bonds (distance) C4'-P energy: -73.310 bonds (distance) P-C4' energy: -91.161 flat angles C4'-P-C4' energy: -106.861 flat angles P-C4'-P energy: -69.278 tors. eta vs tors. theta energy: -113.970 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 637 Temperature: 1.250000 Total energy: -1307.755654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.755654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.674707 (E_RNA) where: Base-Base interactions energy: -896.941 where: short stacking energy: -344.761 Base-Backbone interact. energy: 0.398 local terms energy: -414.131136 where: bonds (distance) C4'-P energy: -87.368 bonds (distance) P-C4' energy: -95.006 flat angles C4'-P-C4' energy: -89.094 flat angles P-C4'-P energy: -58.611 tors. eta vs tors. theta energy: -84.051 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 637 Temperature: 1.300000 Total energy: -1311.659603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.659603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.430609 (E_RNA) where: Base-Base interactions energy: -951.784 where: short stacking energy: -382.274 Base-Backbone interact. energy: 2.146 local terms energy: -372.793004 where: bonds (distance) C4'-P energy: -71.498 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -87.128 flat angles P-C4'-P energy: -67.212 tors. eta vs tors. theta energy: -85.113 Dist. restrs. and SS energy: 10.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 637 Temperature: 1.350000 Total energy: -1314.785554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.785554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.347800 (E_RNA) where: Base-Base interactions energy: -929.239 where: short stacking energy: -353.245 Base-Backbone interact. energy: -3.037 local terms energy: -386.072734 where: bonds (distance) C4'-P energy: -70.905 bonds (distance) P-C4' energy: -74.925 flat angles C4'-P-C4' energy: -76.711 flat angles P-C4'-P energy: -65.682 tors. eta vs tors. theta energy: -97.850 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 638 Temperature: 0.900000 Total energy: -1888.570101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.570101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.207057 (E_RNA) where: Base-Base interactions energy: -1301.474 where: short stacking energy: -560.664 Base-Backbone interact. energy: -1.786 local terms energy: -592.947208 where: bonds (distance) C4'-P energy: -104.968 bonds (distance) P-C4' energy: -114.571 flat angles C4'-P-C4' energy: -123.450 flat angles P-C4'-P energy: -81.331 tors. eta vs tors. theta energy: -168.627 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 638 Temperature: 0.950000 Total energy: -1826.398985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.398985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.658957 (E_RNA) where: Base-Base interactions energy: -1282.369 where: short stacking energy: -516.052 Base-Backbone interact. energy: -0.950 local terms energy: -544.339593 where: bonds (distance) C4'-P energy: -95.489 bonds (distance) P-C4' energy: -104.426 flat angles C4'-P-C4' energy: -116.259 flat angles P-C4'-P energy: -86.685 tors. eta vs tors. theta energy: -141.481 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 638 Temperature: 1.000000 Total energy: -1721.099745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.099745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.217660 (E_RNA) where: Base-Base interactions energy: -1211.296 where: short stacking energy: -534.290 Base-Backbone interact. energy: -1.721 local terms energy: -511.200770 where: bonds (distance) C4'-P energy: -95.413 bonds (distance) P-C4' energy: -85.101 flat angles C4'-P-C4' energy: -111.052 flat angles P-C4'-P energy: -70.838 tors. eta vs tors. theta energy: -148.797 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 638 Temperature: 1.050000 Total energy: -1703.472046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.472046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.103403 (E_RNA) where: Base-Base interactions energy: -1183.232 where: short stacking energy: -472.166 Base-Backbone interact. energy: -4.177 local terms energy: -517.694747 where: bonds (distance) C4'-P energy: -95.792 bonds (distance) P-C4' energy: -111.029 flat angles C4'-P-C4' energy: -103.865 flat angles P-C4'-P energy: -65.790 tors. eta vs tors. theta energy: -141.218 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 638 Temperature: 1.100000 Total energy: -1607.081111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.081111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.231075 (E_RNA) where: Base-Base interactions energy: -1105.869 where: short stacking energy: -472.825 Base-Backbone interact. energy: -1.783 local terms energy: -507.579572 where: bonds (distance) C4'-P energy: -94.434 bonds (distance) P-C4' energy: -98.617 flat angles C4'-P-C4' energy: -105.801 flat angles P-C4'-P energy: -69.819 tors. eta vs tors. theta energy: -138.909 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 638 Temperature: 1.150000 Total energy: -1536.585474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.585474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.095064 (E_RNA) where: Base-Base interactions energy: -1057.901 where: short stacking energy: -443.313 Base-Backbone interact. energy: -3.830 local terms energy: -476.363747 where: bonds (distance) C4'-P energy: -91.490 bonds (distance) P-C4' energy: -85.168 flat angles C4'-P-C4' energy: -102.457 flat angles P-C4'-P energy: -71.504 tors. eta vs tors. theta energy: -125.746 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 638 Temperature: 1.200000 Total energy: -1440.291896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.291896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.241340 (E_RNA) where: Base-Base interactions energy: -999.607 where: short stacking energy: -392.277 Base-Backbone interact. energy: -0.900 local terms energy: -442.734845 where: bonds (distance) C4'-P energy: -83.245 bonds (distance) P-C4' energy: -84.336 flat angles C4'-P-C4' energy: -105.677 flat angles P-C4'-P energy: -62.271 tors. eta vs tors. theta energy: -107.204 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 638 Temperature: 1.250000 Total energy: -1349.603885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.603885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.410917 (E_RNA) where: Base-Base interactions energy: -929.283 where: short stacking energy: -381.813 Base-Backbone interact. energy: -1.079 local terms energy: -421.048771 where: bonds (distance) C4'-P energy: -84.715 bonds (distance) P-C4' energy: -88.739 flat angles C4'-P-C4' energy: -84.559 flat angles P-C4'-P energy: -66.446 tors. eta vs tors. theta energy: -96.590 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 638 Temperature: 1.300000 Total energy: -1314.070252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.070252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.941031 (E_RNA) where: Base-Base interactions energy: -921.468 where: short stacking energy: -383.939 Base-Backbone interact. energy: 0.939 local terms energy: -397.412499 where: bonds (distance) C4'-P energy: -74.881 bonds (distance) P-C4' energy: -86.916 flat angles C4'-P-C4' energy: -93.571 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -93.804 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 638 Temperature: 1.350000 Total energy: -1230.937719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.937719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.594073 (E_RNA) where: Base-Base interactions energy: -857.809 where: short stacking energy: -314.987 Base-Backbone interact. energy: 1.366 local terms energy: -387.150445 where: bonds (distance) C4'-P energy: -75.923 bonds (distance) P-C4' energy: -85.815 flat angles C4'-P-C4' energy: -95.517 flat angles P-C4'-P energy: -50.972 tors. eta vs tors. theta energy: -78.923 Dist. restrs. and SS energy: 12.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 639 Temperature: 0.900000 Total energy: -1910.299439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.299439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.748468 (E_RNA) where: Base-Base interactions energy: -1324.738 where: short stacking energy: -570.682 Base-Backbone interact. energy: 1.733 local terms energy: -593.744008 where: bonds (distance) C4'-P energy: -99.831 bonds (distance) P-C4' energy: -113.549 flat angles C4'-P-C4' energy: -119.819 flat angles P-C4'-P energy: -90.109 tors. eta vs tors. theta energy: -170.436 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 639 Temperature: 0.950000 Total energy: -1796.981897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.981897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.914319 (E_RNA) where: Base-Base interactions energy: -1250.007 where: short stacking energy: -512.526 Base-Backbone interact. energy: 3.160 local terms energy: -551.067398 where: bonds (distance) C4'-P energy: -110.169 bonds (distance) P-C4' energy: -106.747 flat angles C4'-P-C4' energy: -104.938 flat angles P-C4'-P energy: -83.828 tors. eta vs tors. theta energy: -145.386 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 639 Temperature: 1.000000 Total energy: -1714.058334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.058334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.432910 (E_RNA) where: Base-Base interactions energy: -1217.785 where: short stacking energy: -491.240 Base-Backbone interact. energy: -2.186 local terms energy: -496.461728 where: bonds (distance) C4'-P energy: -93.198 bonds (distance) P-C4' energy: -90.057 flat angles C4'-P-C4' energy: -102.126 flat angles P-C4'-P energy: -69.977 tors. eta vs tors. theta energy: -141.105 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 639 Temperature: 1.050000 Total energy: -1725.946644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.946644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.151824 (E_RNA) where: Base-Base interactions energy: -1189.959 where: short stacking energy: -476.405 Base-Backbone interact. energy: -2.013 local terms energy: -535.179937 where: bonds (distance) C4'-P energy: -105.394 bonds (distance) P-C4' energy: -104.810 flat angles C4'-P-C4' energy: -107.457 flat angles P-C4'-P energy: -71.037 tors. eta vs tors. theta energy: -146.481 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 639 Temperature: 1.100000 Total energy: -1630.432807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.432807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.537238 (E_RNA) where: Base-Base interactions energy: -1154.871 where: short stacking energy: -471.992 Base-Backbone interact. energy: -2.158 local terms energy: -480.507841 where: bonds (distance) C4'-P energy: -87.843 bonds (distance) P-C4' energy: -95.806 flat angles C4'-P-C4' energy: -103.859 flat angles P-C4'-P energy: -58.375 tors. eta vs tors. theta energy: -134.624 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 639 Temperature: 1.150000 Total energy: -1520.691576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.691576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.219036 (E_RNA) where: Base-Base interactions energy: -1045.092 where: short stacking energy: -410.815 Base-Backbone interact. energy: -4.179 local terms energy: -477.947178 where: bonds (distance) C4'-P energy: -97.842 bonds (distance) P-C4' energy: -95.599 flat angles C4'-P-C4' energy: -100.632 flat angles P-C4'-P energy: -71.302 tors. eta vs tors. theta energy: -112.572 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 639 Temperature: 1.200000 Total energy: -1471.588890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.588890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.104181 (E_RNA) where: Base-Base interactions energy: -1057.045 where: short stacking energy: -427.644 Base-Backbone interact. energy: -1.762 local terms energy: -416.297347 where: bonds (distance) C4'-P energy: -94.969 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -82.644 flat angles P-C4'-P energy: -67.475 tors. eta vs tors. theta energy: -101.351 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 639 Temperature: 1.250000 Total energy: -1371.343703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.343703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.107487 (E_RNA) where: Base-Base interactions energy: -941.295 where: short stacking energy: -409.971 Base-Backbone interact. energy: 1.055 local terms energy: -434.868196 where: bonds (distance) C4'-P energy: -75.194 bonds (distance) P-C4' energy: -78.633 flat angles C4'-P-C4' energy: -98.339 flat angles P-C4'-P energy: -54.590 tors. eta vs tors. theta energy: -128.113 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 639 Temperature: 1.300000 Total energy: -1318.110839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.110839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.030722 (E_RNA) where: Base-Base interactions energy: -942.860 where: short stacking energy: -375.785 Base-Backbone interact. energy: -1.896 local terms energy: -375.274095 where: bonds (distance) C4'-P energy: -84.720 bonds (distance) P-C4' energy: -69.789 flat angles C4'-P-C4' energy: -72.983 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -97.733 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 639 Temperature: 1.350000 Total energy: -1236.610416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.610416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.509049 (E_RNA) where: Base-Base interactions energy: -854.341 where: short stacking energy: -325.859 Base-Backbone interact. energy: 4.885 local terms energy: -402.052659 where: bonds (distance) C4'-P energy: -91.908 bonds (distance) P-C4' energy: -76.004 flat angles C4'-P-C4' energy: -88.853 flat angles P-C4'-P energy: -61.811 tors. eta vs tors. theta energy: -83.476 Dist. restrs. and SS energy: 14.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 640 Temperature: 0.900000 Total energy: -1913.883122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.883122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.799601 (E_RNA) where: Base-Base interactions energy: -1328.101 where: short stacking energy: -573.330 Base-Backbone interact. energy: -2.733 local terms energy: -589.966051 where: bonds (distance) C4'-P energy: -102.312 bonds (distance) P-C4' energy: -108.234 flat angles C4'-P-C4' energy: -120.755 flat angles P-C4'-P energy: -85.799 tors. eta vs tors. theta energy: -172.866 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 640 Temperature: 0.950000 Total energy: -1816.103784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.103784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.111091 (E_RNA) where: Base-Base interactions energy: -1251.151 where: short stacking energy: -521.452 Base-Backbone interact. energy: -3.035 local terms energy: -562.924626 where: bonds (distance) C4'-P energy: -104.086 bonds (distance) P-C4' energy: -104.461 flat angles C4'-P-C4' energy: -123.630 flat angles P-C4'-P energy: -76.811 tors. eta vs tors. theta energy: -153.936 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 640 Temperature: 1.000000 Total energy: -1759.586337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.586337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.505000 (E_RNA) where: Base-Base interactions energy: -1233.276 where: short stacking energy: -512.549 Base-Backbone interact. energy: -0.462 local terms energy: -527.767586 where: bonds (distance) C4'-P energy: -88.061 bonds (distance) P-C4' energy: -96.501 flat angles C4'-P-C4' energy: -110.462 flat angles P-C4'-P energy: -92.495 tors. eta vs tors. theta energy: -140.249 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 640 Temperature: 1.050000 Total energy: -1699.789178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.789178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.904524 (E_RNA) where: Base-Base interactions energy: -1186.948 where: short stacking energy: -483.994 Base-Backbone interact. energy: -3.305 local terms energy: -510.652190 where: bonds (distance) C4'-P energy: -87.622 bonds (distance) P-C4' energy: -96.750 flat angles C4'-P-C4' energy: -103.416 flat angles P-C4'-P energy: -75.429 tors. eta vs tors. theta energy: -147.435 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 640 Temperature: 1.100000 Total energy: -1617.711222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.711222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.800169 (E_RNA) where: Base-Base interactions energy: -1115.986 where: short stacking energy: -453.166 Base-Backbone interact. energy: 3.129 local terms energy: -511.942925 where: bonds (distance) C4'-P energy: -99.933 bonds (distance) P-C4' energy: -98.475 flat angles C4'-P-C4' energy: -117.859 flat angles P-C4'-P energy: -66.575 tors. eta vs tors. theta energy: -129.101 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 640 Temperature: 1.150000 Total energy: -1463.692981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.692981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.022162 (E_RNA) where: Base-Base interactions energy: -1004.518 where: short stacking energy: -382.696 Base-Backbone interact. energy: -1.212 local terms energy: -462.292424 where: bonds (distance) C4'-P energy: -91.956 bonds (distance) P-C4' energy: -89.460 flat angles C4'-P-C4' energy: -104.505 flat angles P-C4'-P energy: -71.893 tors. eta vs tors. theta energy: -104.478 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 640 Temperature: 1.200000 Total energy: -1460.575730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.575730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.586627 (E_RNA) where: Base-Base interactions energy: -1003.289 where: short stacking energy: -423.101 Base-Backbone interact. energy: -0.016 local terms energy: -460.281741 where: bonds (distance) C4'-P energy: -96.955 bonds (distance) P-C4' energy: -82.640 flat angles C4'-P-C4' energy: -101.543 flat angles P-C4'-P energy: -59.504 tors. eta vs tors. theta energy: -119.640 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 640 Temperature: 1.250000 Total energy: -1357.904865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.904865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.231699 (E_RNA) where: Base-Base interactions energy: -949.586 where: short stacking energy: -372.495 Base-Backbone interact. energy: 3.316 local terms energy: -413.962201 where: bonds (distance) C4'-P energy: -85.160 bonds (distance) P-C4' energy: -83.842 flat angles C4'-P-C4' energy: -107.594 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -94.306 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 640 Temperature: 1.300000 Total energy: -1298.219802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.219802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.935971 (E_RNA) where: Base-Base interactions energy: -893.404 where: short stacking energy: -369.130 Base-Backbone interact. energy: -1.946 local terms energy: -412.585765 where: bonds (distance) C4'-P energy: -78.914 bonds (distance) P-C4' energy: -84.883 flat angles C4'-P-C4' energy: -100.023 flat angles P-C4'-P energy: -59.202 tors. eta vs tors. theta energy: -89.563 Dist. restrs. and SS energy: 9.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 640 Temperature: 1.350000 Total energy: -1272.217613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.217613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.603961 (E_RNA) where: Base-Base interactions energy: -911.128 where: short stacking energy: -350.955 Base-Backbone interact. energy: 1.675 local terms energy: -367.151016 where: bonds (distance) C4'-P energy: -72.880 bonds (distance) P-C4' energy: -73.985 flat angles C4'-P-C4' energy: -91.134 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -81.420 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 641 Temperature: 0.900000 Total energy: -1888.407465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.407465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.674611 (E_RNA) where: Base-Base interactions energy: -1329.424 where: short stacking energy: -568.916 Base-Backbone interact. energy: -2.614 local terms energy: -562.636419 where: bonds (distance) C4'-P energy: -90.009 bonds (distance) P-C4' energy: -102.252 flat angles C4'-P-C4' energy: -120.790 flat angles P-C4'-P energy: -80.688 tors. eta vs tors. theta energy: -168.897 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 641 Temperature: 0.950000 Total energy: -1821.508061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.508061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.841351 (E_RNA) where: Base-Base interactions energy: -1270.618 where: short stacking energy: -529.172 Base-Backbone interact. energy: -1.322 local terms energy: -550.900645 where: bonds (distance) C4'-P energy: -101.268 bonds (distance) P-C4' energy: -105.236 flat angles C4'-P-C4' energy: -123.177 flat angles P-C4'-P energy: -76.608 tors. eta vs tors. theta energy: -144.612 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 641 Temperature: 1.000000 Total energy: -1720.359322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.359322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.520526 (E_RNA) where: Base-Base interactions energy: -1191.367 where: short stacking energy: -478.376 Base-Backbone interact. energy: -2.504 local terms energy: -527.649872 where: bonds (distance) C4'-P energy: -91.109 bonds (distance) P-C4' energy: -102.728 flat angles C4'-P-C4' energy: -114.099 flat angles P-C4'-P energy: -77.260 tors. eta vs tors. theta energy: -142.454 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 641 Temperature: 1.050000 Total energy: -1705.923976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.923976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.010999 (E_RNA) where: Base-Base interactions energy: -1189.675 where: short stacking energy: -476.447 Base-Backbone interact. energy: -0.585 local terms energy: -517.751433 where: bonds (distance) C4'-P energy: -100.370 bonds (distance) P-C4' energy: -99.364 flat angles C4'-P-C4' energy: -108.150 flat angles P-C4'-P energy: -62.637 tors. eta vs tors. theta energy: -147.230 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 641 Temperature: 1.100000 Total energy: -1616.096691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.096691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.524079 (E_RNA) where: Base-Base interactions energy: -1132.486 where: short stacking energy: -456.911 Base-Backbone interact. energy: -0.676 local terms energy: -489.361661 where: bonds (distance) C4'-P energy: -90.399 bonds (distance) P-C4' energy: -96.562 flat angles C4'-P-C4' energy: -101.363 flat angles P-C4'-P energy: -70.300 tors. eta vs tors. theta energy: -130.738 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 641 Temperature: 1.150000 Total energy: -1494.741736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.741736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.373119 (E_RNA) where: Base-Base interactions energy: -1050.948 where: short stacking energy: -466.070 Base-Backbone interact. energy: -1.537 local terms energy: -453.887361 where: bonds (distance) C4'-P energy: -73.108 bonds (distance) P-C4' energy: -94.086 flat angles C4'-P-C4' energy: -99.002 flat angles P-C4'-P energy: -64.266 tors. eta vs tors. theta energy: -123.425 Dist. restrs. and SS energy: 11.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 641 Temperature: 1.200000 Total energy: -1449.937438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.937438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.372724 (E_RNA) where: Base-Base interactions energy: -979.476 where: short stacking energy: -380.654 Base-Backbone interact. energy: 1.583 local terms energy: -474.480329 where: bonds (distance) C4'-P energy: -92.529 bonds (distance) P-C4' energy: -99.459 flat angles C4'-P-C4' energy: -101.717 flat angles P-C4'-P energy: -72.741 tors. eta vs tors. theta energy: -108.034 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 641 Temperature: 1.250000 Total energy: -1372.346248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.346248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.151901 (E_RNA) where: Base-Base interactions energy: -945.850 where: short stacking energy: -389.721 Base-Backbone interact. energy: -3.900 local terms energy: -431.402263 where: bonds (distance) C4'-P energy: -103.845 bonds (distance) P-C4' energy: -87.563 flat angles C4'-P-C4' energy: -89.352 flat angles P-C4'-P energy: -52.673 tors. eta vs tors. theta energy: -97.969 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 641 Temperature: 1.300000 Total energy: -1331.261675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.261675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.585691 (E_RNA) where: Base-Base interactions energy: -910.825 where: short stacking energy: -383.039 Base-Backbone interact. energy: -1.253 local terms energy: -423.507518 where: bonds (distance) C4'-P energy: -76.572 bonds (distance) P-C4' energy: -91.222 flat angles C4'-P-C4' energy: -100.298 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -102.330 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 641 Temperature: 1.350000 Total energy: -1273.435684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.435684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.602182 (E_RNA) where: Base-Base interactions energy: -894.398 where: short stacking energy: -345.454 Base-Backbone interact. energy: 2.901 local terms energy: -389.105905 where: bonds (distance) C4'-P energy: -91.216 bonds (distance) P-C4' energy: -82.982 flat angles C4'-P-C4' energy: -96.199 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -73.731 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 642 Temperature: 0.900000 Total energy: -1894.758296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.758296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.554543 (E_RNA) where: Base-Base interactions energy: -1325.150 where: short stacking energy: -567.255 Base-Backbone interact. energy: -2.326 local terms energy: -574.078496 where: bonds (distance) C4'-P energy: -104.544 bonds (distance) P-C4' energy: -94.339 flat angles C4'-P-C4' energy: -112.362 flat angles P-C4'-P energy: -88.512 tors. eta vs tors. theta energy: -174.322 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 642 Temperature: 0.950000 Total energy: -1803.944861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.944861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.843504 (E_RNA) where: Base-Base interactions energy: -1271.961 where: short stacking energy: -520.635 Base-Backbone interact. energy: 3.108 local terms energy: -535.990292 where: bonds (distance) C4'-P energy: -107.188 bonds (distance) P-C4' energy: -109.364 flat angles C4'-P-C4' energy: -106.387 flat angles P-C4'-P energy: -70.064 tors. eta vs tors. theta energy: -142.988 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 642 Temperature: 1.000000 Total energy: -1741.660354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.660354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.321127 (E_RNA) where: Base-Base interactions energy: -1196.668 where: short stacking energy: -498.102 Base-Backbone interact. energy: -1.778 local terms energy: -546.874833 where: bonds (distance) C4'-P energy: -107.759 bonds (distance) P-C4' energy: -109.207 flat angles C4'-P-C4' energy: -107.986 flat angles P-C4'-P energy: -80.998 tors. eta vs tors. theta energy: -140.925 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 642 Temperature: 1.050000 Total energy: -1701.475349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.475349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.676202 (E_RNA) where: Base-Base interactions energy: -1182.223 where: short stacking energy: -499.620 Base-Backbone interact. energy: -4.327 local terms energy: -517.126219 where: bonds (distance) C4'-P energy: -86.181 bonds (distance) P-C4' energy: -98.594 flat angles C4'-P-C4' energy: -105.721 flat angles P-C4'-P energy: -72.025 tors. eta vs tors. theta energy: -154.605 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 642 Temperature: 1.100000 Total energy: -1600.801285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.801285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.660046 (E_RNA) where: Base-Base interactions energy: -1115.688 where: short stacking energy: -462.549 Base-Backbone interact. energy: -3.195 local terms energy: -489.777593 where: bonds (distance) C4'-P energy: -102.248 bonds (distance) P-C4' energy: -86.097 flat angles C4'-P-C4' energy: -104.441 flat angles P-C4'-P energy: -61.967 tors. eta vs tors. theta energy: -135.024 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 642 Temperature: 1.150000 Total energy: -1482.201750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.201750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.177378 (E_RNA) where: Base-Base interactions energy: -1051.801 where: short stacking energy: -419.546 Base-Backbone interact. energy: -2.025 local terms energy: -436.351511 where: bonds (distance) C4'-P energy: -82.691 bonds (distance) P-C4' energy: -82.430 flat angles C4'-P-C4' energy: -99.206 flat angles P-C4'-P energy: -65.520 tors. eta vs tors. theta energy: -106.505 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 642 Temperature: 1.200000 Total energy: -1420.345142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.345142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.730061 (E_RNA) where: Base-Base interactions energy: -993.835 where: short stacking energy: -389.274 Base-Backbone interact. energy: -0.980 local terms energy: -433.915105 where: bonds (distance) C4'-P energy: -78.577 bonds (distance) P-C4' energy: -95.321 flat angles C4'-P-C4' energy: -95.777 flat angles P-C4'-P energy: -57.211 tors. eta vs tors. theta energy: -107.030 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 642 Temperature: 1.250000 Total energy: -1446.117349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.117349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.094036 (E_RNA) where: Base-Base interactions energy: -1005.467 where: short stacking energy: -414.925 Base-Backbone interact. energy: 4.730 local terms energy: -448.356656 where: bonds (distance) C4'-P energy: -84.145 bonds (distance) P-C4' energy: -88.395 flat angles C4'-P-C4' energy: -99.657 flat angles P-C4'-P energy: -60.411 tors. eta vs tors. theta energy: -115.749 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 642 Temperature: 1.300000 Total energy: -1324.382011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.382011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.744032 (E_RNA) where: Base-Base interactions energy: -918.236 where: short stacking energy: -367.042 Base-Backbone interact. energy: -2.852 local terms energy: -405.656496 where: bonds (distance) C4'-P energy: -82.872 bonds (distance) P-C4' energy: -86.086 flat angles C4'-P-C4' energy: -98.318 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -104.159 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 642 Temperature: 1.350000 Total energy: -1261.514308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.514308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.441780 (E_RNA) where: Base-Base interactions energy: -887.028 where: short stacking energy: -337.254 Base-Backbone interact. energy: 6.018 local terms energy: -383.431586 where: bonds (distance) C4'-P energy: -83.088 bonds (distance) P-C4' energy: -77.921 flat angles C4'-P-C4' energy: -98.106 flat angles P-C4'-P energy: -45.646 tors. eta vs tors. theta energy: -78.670 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 643 Temperature: 0.900000 Total energy: -1902.983040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.983040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.929395 (E_RNA) where: Base-Base interactions energy: -1325.962 where: short stacking energy: -576.877 Base-Backbone interact. energy: 3.449 local terms energy: -587.417279 where: bonds (distance) C4'-P energy: -99.652 bonds (distance) P-C4' energy: -99.640 flat angles C4'-P-C4' energy: -123.203 flat angles P-C4'-P energy: -83.059 tors. eta vs tors. theta energy: -181.864 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 643 Temperature: 0.950000 Total energy: -1797.384936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.384936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.529886 (E_RNA) where: Base-Base interactions energy: -1260.448 where: short stacking energy: -520.919 Base-Backbone interact. energy: -1.310 local terms energy: -538.771992 where: bonds (distance) C4'-P energy: -106.693 bonds (distance) P-C4' energy: -100.292 flat angles C4'-P-C4' energy: -109.732 flat angles P-C4'-P energy: -77.099 tors. eta vs tors. theta energy: -144.956 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 643 Temperature: 1.000000 Total energy: -1738.091999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.091999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.681085 (E_RNA) where: Base-Base interactions energy: -1191.133 where: short stacking energy: -484.260 Base-Backbone interact. energy: -1.354 local terms energy: -547.193846 where: bonds (distance) C4'-P energy: -114.850 bonds (distance) P-C4' energy: -106.219 flat angles C4'-P-C4' energy: -110.111 flat angles P-C4'-P energy: -78.873 tors. eta vs tors. theta energy: -137.141 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 643 Temperature: 1.050000 Total energy: -1710.446156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.446156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.716512 (E_RNA) where: Base-Base interactions energy: -1181.661 where: short stacking energy: -474.336 Base-Backbone interact. energy: -0.503 local terms energy: -529.552828 where: bonds (distance) C4'-P energy: -97.143 bonds (distance) P-C4' energy: -105.862 flat angles C4'-P-C4' energy: -110.611 flat angles P-C4'-P energy: -72.602 tors. eta vs tors. theta energy: -143.335 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 643 Temperature: 1.100000 Total energy: -1635.875871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.875871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.508764 (E_RNA) where: Base-Base interactions energy: -1137.427 where: short stacking energy: -461.142 Base-Backbone interact. energy: -1.327 local terms energy: -502.754685 where: bonds (distance) C4'-P energy: -82.515 bonds (distance) P-C4' energy: -107.512 flat angles C4'-P-C4' energy: -100.760 flat angles P-C4'-P energy: -70.998 tors. eta vs tors. theta energy: -140.970 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 643 Temperature: 1.150000 Total energy: -1518.010025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.010025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.849463 (E_RNA) where: Base-Base interactions energy: -1046.132 where: short stacking energy: -469.121 Base-Backbone interact. energy: 1.006 local terms energy: -478.722720 where: bonds (distance) C4'-P energy: -92.248 bonds (distance) P-C4' energy: -92.883 flat angles C4'-P-C4' energy: -108.969 flat angles P-C4'-P energy: -63.419 tors. eta vs tors. theta energy: -121.204 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 643 Temperature: 1.200000 Total energy: -1446.579035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.579035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.798423 (E_RNA) where: Base-Base interactions energy: -1015.496 where: short stacking energy: -426.070 Base-Backbone interact. energy: -2.699 local terms energy: -434.602923 where: bonds (distance) C4'-P energy: -69.429 bonds (distance) P-C4' energy: -82.068 flat angles C4'-P-C4' energy: -114.702 flat angles P-C4'-P energy: -53.241 tors. eta vs tors. theta energy: -115.163 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 643 Temperature: 1.250000 Total energy: -1469.383879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.383879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.371727 (E_RNA) where: Base-Base interactions energy: -1015.892 where: short stacking energy: -426.437 Base-Backbone interact. energy: -0.510 local terms energy: -459.969936 where: bonds (distance) C4'-P energy: -85.191 bonds (distance) P-C4' energy: -88.097 flat angles C4'-P-C4' energy: -105.440 flat angles P-C4'-P energy: -63.585 tors. eta vs tors. theta energy: -117.657 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 643 Temperature: 1.300000 Total energy: -1319.230748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.230748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.070620 (E_RNA) where: Base-Base interactions energy: -932.736 where: short stacking energy: -362.263 Base-Backbone interact. energy: 3.641 local terms energy: -391.976042 where: bonds (distance) C4'-P energy: -81.886 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -98.432 flat angles P-C4'-P energy: -51.439 tors. eta vs tors. theta energy: -85.199 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 643 Temperature: 1.350000 Total energy: -1222.240013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.240013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.737546 (E_RNA) where: Base-Base interactions energy: -860.363 where: short stacking energy: -331.705 Base-Backbone interact. energy: 1.073 local terms energy: -368.447202 where: bonds (distance) C4'-P energy: -80.415 bonds (distance) P-C4' energy: -89.021 flat angles C4'-P-C4' energy: -74.893 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -82.602 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 644 Temperature: 0.900000 Total energy: -1929.063395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.063395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.116005 (E_RNA) where: Base-Base interactions energy: -1344.097 where: short stacking energy: -582.884 Base-Backbone interact. energy: -1.517 local terms energy: -590.501348 where: bonds (distance) C4'-P energy: -101.902 bonds (distance) P-C4' energy: -104.395 flat angles C4'-P-C4' energy: -122.540 flat angles P-C4'-P energy: -89.203 tors. eta vs tors. theta energy: -172.461 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 644 Temperature: 0.950000 Total energy: -1845.696857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.696857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.434027 (E_RNA) where: Base-Base interactions energy: -1308.853 where: short stacking energy: -527.916 Base-Backbone interact. energy: -2.323 local terms energy: -535.258613 where: bonds (distance) C4'-P energy: -109.755 bonds (distance) P-C4' energy: -86.382 flat angles C4'-P-C4' energy: -117.416 flat angles P-C4'-P energy: -70.053 tors. eta vs tors. theta energy: -151.653 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 644 Temperature: 1.000000 Total energy: -1720.135247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.135247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.233041 (E_RNA) where: Base-Base interactions energy: -1187.330 where: short stacking energy: -497.950 Base-Backbone interact. energy: -2.283 local terms energy: -532.619950 where: bonds (distance) C4'-P energy: -93.371 bonds (distance) P-C4' energy: -99.100 flat angles C4'-P-C4' energy: -107.289 flat angles P-C4'-P energy: -75.533 tors. eta vs tors. theta energy: -157.326 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 644 Temperature: 1.050000 Total energy: -1638.778640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.778640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.175115 (E_RNA) where: Base-Base interactions energy: -1148.738 where: short stacking energy: -489.069 Base-Backbone interact. energy: -2.249 local terms energy: -489.187569 where: bonds (distance) C4'-P energy: -83.018 bonds (distance) P-C4' energy: -87.338 flat angles C4'-P-C4' energy: -110.160 flat angles P-C4'-P energy: -66.907 tors. eta vs tors. theta energy: -141.765 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 644 Temperature: 1.100000 Total energy: -1572.735267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.735267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.144648 (E_RNA) where: Base-Base interactions energy: -1078.934 where: short stacking energy: -450.733 Base-Backbone interact. energy: -2.686 local terms energy: -494.524530 where: bonds (distance) C4'-P energy: -94.520 bonds (distance) P-C4' energy: -84.901 flat angles C4'-P-C4' energy: -114.664 flat angles P-C4'-P energy: -67.975 tors. eta vs tors. theta energy: -132.464 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 644 Temperature: 1.150000 Total energy: -1577.018912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.018912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.069615 (E_RNA) where: Base-Base interactions energy: -1091.077 where: short stacking energy: -431.731 Base-Backbone interact. energy: -2.617 local terms energy: -492.376215 where: bonds (distance) C4'-P energy: -96.788 bonds (distance) P-C4' energy: -87.273 flat angles C4'-P-C4' energy: -104.199 flat angles P-C4'-P energy: -76.006 tors. eta vs tors. theta energy: -128.111 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 644 Temperature: 1.200000 Total energy: -1493.948348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.948348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.938602 (E_RNA) where: Base-Base interactions energy: -1057.573 where: short stacking energy: -431.199 Base-Backbone interact. energy: 0.106 local terms energy: -443.470937 where: bonds (distance) C4'-P energy: -75.157 bonds (distance) P-C4' energy: -86.901 flat angles C4'-P-C4' energy: -107.931 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -119.188 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 644 Temperature: 1.250000 Total energy: -1442.294991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.294991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.406156 (E_RNA) where: Base-Base interactions energy: -1009.318 where: short stacking energy: -429.931 Base-Backbone interact. energy: 2.562 local terms energy: -438.650693 where: bonds (distance) C4'-P energy: -90.196 bonds (distance) P-C4' energy: -91.820 flat angles C4'-P-C4' energy: -98.931 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -116.642 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 644 Temperature: 1.300000 Total energy: -1277.849810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.849810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.439233 (E_RNA) where: Base-Base interactions energy: -875.040 where: short stacking energy: -371.175 Base-Backbone interact. energy: -1.085 local terms energy: -407.314488 where: bonds (distance) C4'-P energy: -77.716 bonds (distance) P-C4' energy: -71.322 flat angles C4'-P-C4' energy: -93.278 flat angles P-C4'-P energy: -64.804 tors. eta vs tors. theta energy: -100.193 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 644 Temperature: 1.350000 Total energy: -1256.831529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.831529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.557830 (E_RNA) where: Base-Base interactions energy: -866.793 where: short stacking energy: -340.123 Base-Backbone interact. energy: 1.306 local terms energy: -397.070899 where: bonds (distance) C4'-P energy: -78.584 bonds (distance) P-C4' energy: -103.837 flat angles C4'-P-C4' energy: -85.553 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -86.117 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 645 Temperature: 0.900000 Total energy: -1913.303753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.303753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.022630 (E_RNA) where: Base-Base interactions energy: -1337.581 where: short stacking energy: -571.217 Base-Backbone interact. energy: 7.853 local terms energy: -591.294768 where: bonds (distance) C4'-P energy: -101.494 bonds (distance) P-C4' energy: -113.396 flat angles C4'-P-C4' energy: -118.777 flat angles P-C4'-P energy: -82.049 tors. eta vs tors. theta energy: -175.579 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 645 Temperature: 0.950000 Total energy: -1854.729915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.729915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.381813 (E_RNA) where: Base-Base interactions energy: -1295.311 where: short stacking energy: -523.771 Base-Backbone interact. energy: 0.636 local terms energy: -561.706904 where: bonds (distance) C4'-P energy: -110.358 bonds (distance) P-C4' energy: -103.747 flat angles C4'-P-C4' energy: -117.936 flat angles P-C4'-P energy: -76.359 tors. eta vs tors. theta energy: -153.307 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 645 Temperature: 1.000000 Total energy: -1768.926075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.926075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.627571 (E_RNA) where: Base-Base interactions energy: -1232.877 where: short stacking energy: -515.472 Base-Backbone interact. energy: -1.767 local terms energy: -535.983646 where: bonds (distance) C4'-P energy: -107.468 bonds (distance) P-C4' energy: -95.657 flat angles C4'-P-C4' energy: -116.148 flat angles P-C4'-P energy: -71.675 tors. eta vs tors. theta energy: -145.035 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 645 Temperature: 1.050000 Total energy: -1669.397571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.397571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.090886 (E_RNA) where: Base-Base interactions energy: -1161.152 where: short stacking energy: -485.038 Base-Backbone interact. energy: -0.889 local terms energy: -510.049897 where: bonds (distance) C4'-P energy: -89.406 bonds (distance) P-C4' energy: -87.272 flat angles C4'-P-C4' energy: -115.314 flat angles P-C4'-P energy: -82.062 tors. eta vs tors. theta energy: -135.997 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 645 Temperature: 1.100000 Total energy: -1574.117619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.117619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.789067 (E_RNA) where: Base-Base interactions energy: -1086.572 where: short stacking energy: -479.299 Base-Backbone interact. energy: -2.574 local terms energy: -489.642990 where: bonds (distance) C4'-P energy: -91.145 bonds (distance) P-C4' energy: -86.861 flat angles C4'-P-C4' energy: -106.743 flat angles P-C4'-P energy: -64.089 tors. eta vs tors. theta energy: -140.805 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 645 Temperature: 1.150000 Total energy: -1548.746586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.746586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.909826 (E_RNA) where: Base-Base interactions energy: -1073.382 where: short stacking energy: -453.278 Base-Backbone interact. energy: -2.976 local terms energy: -482.552060 where: bonds (distance) C4'-P energy: -95.205 bonds (distance) P-C4' energy: -93.452 flat angles C4'-P-C4' energy: -99.104 flat angles P-C4'-P energy: -62.721 tors. eta vs tors. theta energy: -132.070 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 645 Temperature: 1.200000 Total energy: -1512.231188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.231188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.224617 (E_RNA) where: Base-Base interactions energy: -1056.449 where: short stacking energy: -440.308 Base-Backbone interact. energy: 0.073 local terms energy: -459.848944 where: bonds (distance) C4'-P energy: -85.122 bonds (distance) P-C4' energy: -100.190 flat angles C4'-P-C4' energy: -93.465 flat angles P-C4'-P energy: -64.066 tors. eta vs tors. theta energy: -117.007 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 645 Temperature: 1.250000 Total energy: -1386.548150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.548150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.167185 (E_RNA) where: Base-Base interactions energy: -956.385 where: short stacking energy: -402.603 Base-Backbone interact. energy: -0.436 local terms energy: -432.345456 where: bonds (distance) C4'-P energy: -84.179 bonds (distance) P-C4' energy: -92.031 flat angles C4'-P-C4' energy: -84.020 flat angles P-C4'-P energy: -61.048 tors. eta vs tors. theta energy: -111.067 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 645 Temperature: 1.300000 Total energy: -1268.229669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.229669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.374418 (E_RNA) where: Base-Base interactions energy: -864.732 where: short stacking energy: -340.383 Base-Backbone interact. energy: -2.040 local terms energy: -406.602512 where: bonds (distance) C4'-P energy: -85.906 bonds (distance) P-C4' energy: -95.219 flat angles C4'-P-C4' energy: -75.943 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -96.488 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 645 Temperature: 1.350000 Total energy: -1275.772896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.772896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.149431 (E_RNA) where: Base-Base interactions energy: -867.913 where: short stacking energy: -340.820 Base-Backbone interact. energy: -3.060 local terms energy: -414.176640 where: bonds (distance) C4'-P energy: -86.217 bonds (distance) P-C4' energy: -83.332 flat angles C4'-P-C4' energy: -104.124 flat angles P-C4'-P energy: -57.311 tors. eta vs tors. theta energy: -83.192 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 646 Temperature: 0.900000 Total energy: -1916.597951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.597951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.775797 (E_RNA) where: Base-Base interactions energy: -1333.483 where: short stacking energy: -584.058 Base-Backbone interact. energy: -2.416 local terms energy: -587.876013 where: bonds (distance) C4'-P energy: -95.929 bonds (distance) P-C4' energy: -109.400 flat angles C4'-P-C4' energy: -111.323 flat angles P-C4'-P energy: -92.572 tors. eta vs tors. theta energy: -178.651 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 646 Temperature: 0.950000 Total energy: -1842.166884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.166884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.925144 (E_RNA) where: Base-Base interactions energy: -1298.735 where: short stacking energy: -532.463 Base-Backbone interact. energy: -2.781 local terms energy: -542.408505 where: bonds (distance) C4'-P energy: -103.459 bonds (distance) P-C4' energy: -95.803 flat angles C4'-P-C4' energy: -116.959 flat angles P-C4'-P energy: -72.900 tors. eta vs tors. theta energy: -153.287 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 646 Temperature: 1.000000 Total energy: -1731.468693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.468693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.566753 (E_RNA) where: Base-Base interactions energy: -1193.184 where: short stacking energy: -504.114 Base-Backbone interact. energy: -3.316 local terms energy: -537.067063 where: bonds (distance) C4'-P energy: -105.380 bonds (distance) P-C4' energy: -100.312 flat angles C4'-P-C4' energy: -114.525 flat angles P-C4'-P energy: -69.174 tors. eta vs tors. theta energy: -147.676 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 646 Temperature: 1.050000 Total energy: -1692.938811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.938811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.125241 (E_RNA) where: Base-Base interactions energy: -1193.438 where: short stacking energy: -512.443 Base-Backbone interact. energy: 0.729 local terms energy: -501.416028 where: bonds (distance) C4'-P energy: -95.877 bonds (distance) P-C4' energy: -88.921 flat angles C4'-P-C4' energy: -106.596 flat angles P-C4'-P energy: -74.086 tors. eta vs tors. theta energy: -135.936 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 646 Temperature: 1.100000 Total energy: -1588.876727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.876727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.587331 (E_RNA) where: Base-Base interactions energy: -1073.045 where: short stacking energy: -453.440 Base-Backbone interact. energy: -4.228 local terms energy: -515.313764 where: bonds (distance) C4'-P energy: -102.555 bonds (distance) P-C4' energy: -93.812 flat angles C4'-P-C4' energy: -103.958 flat angles P-C4'-P energy: -68.815 tors. eta vs tors. theta energy: -146.174 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 646 Temperature: 1.150000 Total energy: -1583.252344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.252344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.396614 (E_RNA) where: Base-Base interactions energy: -1102.942 where: short stacking energy: -463.735 Base-Backbone interact. energy: 0.739 local terms energy: -488.193847 where: bonds (distance) C4'-P energy: -91.877 bonds (distance) P-C4' energy: -95.593 flat angles C4'-P-C4' energy: -104.388 flat angles P-C4'-P energy: -64.174 tors. eta vs tors. theta energy: -132.162 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 646 Temperature: 1.200000 Total energy: -1485.649540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.649540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.836390 (E_RNA) where: Base-Base interactions energy: -1024.894 where: short stacking energy: -403.427 Base-Backbone interact. energy: 1.488 local terms energy: -464.431141 where: bonds (distance) C4'-P energy: -81.383 bonds (distance) P-C4' energy: -95.425 flat angles C4'-P-C4' energy: -91.587 flat angles P-C4'-P energy: -83.458 tors. eta vs tors. theta energy: -112.578 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 646 Temperature: 1.250000 Total energy: -1409.805690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.805690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.838222 (E_RNA) where: Base-Base interactions energy: -955.220 where: short stacking energy: -394.095 Base-Backbone interact. energy: 2.790 local terms energy: -460.408117 where: bonds (distance) C4'-P energy: -86.158 bonds (distance) P-C4' energy: -110.972 flat angles C4'-P-C4' energy: -102.418 flat angles P-C4'-P energy: -59.158 tors. eta vs tors. theta energy: -101.702 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 646 Temperature: 1.300000 Total energy: -1303.372246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.372246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.757755 (E_RNA) where: Base-Base interactions energy: -876.188 where: short stacking energy: -338.653 Base-Backbone interact. energy: 3.945 local terms energy: -435.514463 where: bonds (distance) C4'-P energy: -80.255 bonds (distance) P-C4' energy: -98.915 flat angles C4'-P-C4' energy: -100.009 flat angles P-C4'-P energy: -74.955 tors. eta vs tors. theta energy: -81.381 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 646 Temperature: 1.350000 Total energy: -1192.280395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.280395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.046721 (E_RNA) where: Base-Base interactions energy: -819.665 where: short stacking energy: -320.047 Base-Backbone interact. energy: -3.844 local terms energy: -380.537768 where: bonds (distance) C4'-P energy: -85.133 bonds (distance) P-C4' energy: -65.803 flat angles C4'-P-C4' energy: -100.261 flat angles P-C4'-P energy: -54.999 tors. eta vs tors. theta energy: -74.341 Dist. restrs. and SS energy: 11.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 647 Temperature: 0.900000 Total energy: -1896.261943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.261943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.265783 (E_RNA) where: Base-Base interactions energy: -1339.789 where: short stacking energy: -574.805 Base-Backbone interact. energy: -3.005 local terms energy: -560.472222 where: bonds (distance) C4'-P energy: -94.073 bonds (distance) P-C4' energy: -104.361 flat angles C4'-P-C4' energy: -108.552 flat angles P-C4'-P energy: -91.693 tors. eta vs tors. theta energy: -161.792 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 647 Temperature: 0.950000 Total energy: -1815.323693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.323693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.556318 (E_RNA) where: Base-Base interactions energy: -1265.011 where: short stacking energy: -518.137 Base-Backbone interact. energy: -1.402 local terms energy: -550.142614 where: bonds (distance) C4'-P energy: -103.670 bonds (distance) P-C4' energy: -99.499 flat angles C4'-P-C4' energy: -116.863 flat angles P-C4'-P energy: -73.309 tors. eta vs tors. theta energy: -156.802 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 647 Temperature: 1.000000 Total energy: -1744.228192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.228192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.532087 (E_RNA) where: Base-Base interactions energy: -1198.305 where: short stacking energy: -512.550 Base-Backbone interact. energy: -3.606 local terms energy: -546.621095 where: bonds (distance) C4'-P energy: -101.227 bonds (distance) P-C4' energy: -98.741 flat angles C4'-P-C4' energy: -105.733 flat angles P-C4'-P energy: -81.192 tors. eta vs tors. theta energy: -159.728 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 647 Temperature: 1.050000 Total energy: -1641.255404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.255404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.946800 (E_RNA) where: Base-Base interactions energy: -1142.231 where: short stacking energy: -478.686 Base-Backbone interact. energy: -0.819 local terms energy: -499.896286 where: bonds (distance) C4'-P energy: -88.019 bonds (distance) P-C4' energy: -95.018 flat angles C4'-P-C4' energy: -104.698 flat angles P-C4'-P energy: -77.290 tors. eta vs tors. theta energy: -134.871 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 647 Temperature: 1.100000 Total energy: -1578.036494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.036494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.523203 (E_RNA) where: Base-Base interactions energy: -1077.499 where: short stacking energy: -461.789 Base-Backbone interact. energy: 7.999 local terms energy: -514.022884 where: bonds (distance) C4'-P energy: -101.071 bonds (distance) P-C4' energy: -92.058 flat angles C4'-P-C4' energy: -105.609 flat angles P-C4'-P energy: -62.522 tors. eta vs tors. theta energy: -152.762 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 647 Temperature: 1.150000 Total energy: -1625.648573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.648573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.495720 (E_RNA) where: Base-Base interactions energy: -1139.655 where: short stacking energy: -480.416 Base-Backbone interact. energy: -0.845 local terms energy: -491.995912 where: bonds (distance) C4'-P energy: -90.900 bonds (distance) P-C4' energy: -91.883 flat angles C4'-P-C4' energy: -100.211 flat angles P-C4'-P energy: -66.542 tors. eta vs tors. theta energy: -142.461 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 647 Temperature: 1.200000 Total energy: -1502.868642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.868642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.544116 (E_RNA) where: Base-Base interactions energy: -1084.639 where: short stacking energy: -426.632 Base-Backbone interact. energy: 5.205 local terms energy: -429.110801 where: bonds (distance) C4'-P energy: -92.252 bonds (distance) P-C4' energy: -72.342 flat angles C4'-P-C4' energy: -106.257 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -108.789 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 647 Temperature: 1.250000 Total energy: -1379.843111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.843111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.897732 (E_RNA) where: Base-Base interactions energy: -944.126 where: short stacking energy: -381.829 Base-Backbone interact. energy: 0.703 local terms energy: -439.474941 where: bonds (distance) C4'-P energy: -84.848 bonds (distance) P-C4' energy: -87.623 flat angles C4'-P-C4' energy: -103.361 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -109.778 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 647 Temperature: 1.300000 Total energy: -1272.265058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.265058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.987286 (E_RNA) where: Base-Base interactions energy: -878.949 where: short stacking energy: -361.439 Base-Backbone interact. energy: -5.019 local terms energy: -391.019855 where: bonds (distance) C4'-P energy: -73.049 bonds (distance) P-C4' energy: -84.194 flat angles C4'-P-C4' energy: -96.536 flat angles P-C4'-P energy: -49.988 tors. eta vs tors. theta energy: -87.253 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 647 Temperature: 1.350000 Total energy: -1209.901176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.901176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.616064 (E_RNA) where: Base-Base interactions energy: -849.589 where: short stacking energy: -339.473 Base-Backbone interact. energy: 0.651 local terms energy: -367.678172 where: bonds (distance) C4'-P energy: -73.625 bonds (distance) P-C4' energy: -83.089 flat angles C4'-P-C4' energy: -77.289 flat angles P-C4'-P energy: -48.190 tors. eta vs tors. theta energy: -85.486 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 648 Temperature: 0.900000 Total energy: -1910.443032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.443032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.163537 (E_RNA) where: Base-Base interactions energy: -1342.260 where: short stacking energy: -579.081 Base-Backbone interact. energy: -1.230 local terms energy: -573.673239 where: bonds (distance) C4'-P energy: -94.375 bonds (distance) P-C4' energy: -108.122 flat angles C4'-P-C4' energy: -117.499 flat angles P-C4'-P energy: -79.451 tors. eta vs tors. theta energy: -174.226 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 648 Temperature: 0.950000 Total energy: -1798.611798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.611798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.505441 (E_RNA) where: Base-Base interactions energy: -1263.229 where: short stacking energy: -510.732 Base-Backbone interact. energy: 3.363 local terms energy: -540.639514 where: bonds (distance) C4'-P energy: -91.466 bonds (distance) P-C4' energy: -99.048 flat angles C4'-P-C4' energy: -116.326 flat angles P-C4'-P energy: -81.485 tors. eta vs tors. theta energy: -152.314 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 648 Temperature: 1.000000 Total energy: -1764.300106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.300106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.873622 (E_RNA) where: Base-Base interactions energy: -1223.391 where: short stacking energy: -508.324 Base-Backbone interact. energy: -2.864 local terms energy: -540.618593 where: bonds (distance) C4'-P energy: -92.461 bonds (distance) P-C4' energy: -100.817 flat angles C4'-P-C4' energy: -118.333 flat angles P-C4'-P energy: -77.432 tors. eta vs tors. theta energy: -151.575 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 648 Temperature: 1.050000 Total energy: -1659.556895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.556895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.652880 (E_RNA) where: Base-Base interactions energy: -1167.525 where: short stacking energy: -486.369 Base-Backbone interact. energy: 2.512 local terms energy: -495.640238 where: bonds (distance) C4'-P energy: -83.113 bonds (distance) P-C4' energy: -90.201 flat angles C4'-P-C4' energy: -107.522 flat angles P-C4'-P energy: -77.616 tors. eta vs tors. theta energy: -137.189 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 648 Temperature: 1.100000 Total energy: -1580.994517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.994517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.838691 (E_RNA) where: Base-Base interactions energy: -1097.580 where: short stacking energy: -471.771 Base-Backbone interact. energy: -0.984 local terms energy: -489.275348 where: bonds (distance) C4'-P energy: -71.704 bonds (distance) P-C4' energy: -93.792 flat angles C4'-P-C4' energy: -122.860 flat angles P-C4'-P energy: -69.810 tors. eta vs tors. theta energy: -131.110 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 648 Temperature: 1.150000 Total energy: -1559.470822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.470822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.278461 (E_RNA) where: Base-Base interactions energy: -1090.201 where: short stacking energy: -422.346 Base-Backbone interact. energy: -1.546 local terms energy: -476.531316 where: bonds (distance) C4'-P energy: -85.810 bonds (distance) P-C4' energy: -91.373 flat angles C4'-P-C4' energy: -111.839 flat angles P-C4'-P energy: -66.096 tors. eta vs tors. theta energy: -121.414 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 648 Temperature: 1.200000 Total energy: -1480.302253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.302253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.202761 (E_RNA) where: Base-Base interactions energy: -1049.655 where: short stacking energy: -426.745 Base-Backbone interact. energy: -1.960 local terms energy: -433.587695 where: bonds (distance) C4'-P energy: -92.541 bonds (distance) P-C4' energy: -76.083 flat angles C4'-P-C4' energy: -83.482 flat angles P-C4'-P energy: -66.772 tors. eta vs tors. theta energy: -114.710 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 648 Temperature: 1.250000 Total energy: -1379.542085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.542085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.096354 (E_RNA) where: Base-Base interactions energy: -958.424 where: short stacking energy: -393.756 Base-Backbone interact. energy: -4.190 local terms energy: -420.482939 where: bonds (distance) C4'-P energy: -83.602 bonds (distance) P-C4' energy: -84.948 flat angles C4'-P-C4' energy: -88.017 flat angles P-C4'-P energy: -56.415 tors. eta vs tors. theta energy: -107.500 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 648 Temperature: 1.300000 Total energy: -1347.044103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.044103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.561329 (E_RNA) where: Base-Base interactions energy: -939.206 where: short stacking energy: -372.951 Base-Backbone interact. energy: 2.549 local terms energy: -412.904747 where: bonds (distance) C4'-P energy: -85.245 bonds (distance) P-C4' energy: -79.690 flat angles C4'-P-C4' energy: -103.104 flat angles P-C4'-P energy: -55.094 tors. eta vs tors. theta energy: -89.771 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 648 Temperature: 1.350000 Total energy: -1147.147693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.147693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.356457 (E_RNA) where: Base-Base interactions energy: -791.250 where: short stacking energy: -321.263 Base-Backbone interact. energy: -0.186 local terms energy: -374.920724 where: bonds (distance) C4'-P energy: -73.512 bonds (distance) P-C4' energy: -85.685 flat angles C4'-P-C4' energy: -86.029 flat angles P-C4'-P energy: -46.782 tors. eta vs tors. theta energy: -82.912 Dist. restrs. and SS energy: 19.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 649 Temperature: 0.900000 Total energy: -1897.387434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.387434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.124002 (E_RNA) where: Base-Base interactions energy: -1325.169 where: short stacking energy: -585.124 Base-Backbone interact. energy: -0.678 local terms energy: -578.276727 where: bonds (distance) C4'-P energy: -105.313 bonds (distance) P-C4' energy: -98.569 flat angles C4'-P-C4' energy: -121.989 flat angles P-C4'-P energy: -80.056 tors. eta vs tors. theta energy: -172.350 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 649 Temperature: 0.950000 Total energy: -1783.885841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.885841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.726618 (E_RNA) where: Base-Base interactions energy: -1251.927 where: short stacking energy: -504.809 Base-Backbone interact. energy: -2.075 local terms energy: -531.724189 where: bonds (distance) C4'-P energy: -106.711 bonds (distance) P-C4' energy: -100.558 flat angles C4'-P-C4' energy: -119.810 flat angles P-C4'-P energy: -69.337 tors. eta vs tors. theta energy: -135.308 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 649 Temperature: 1.000000 Total energy: -1723.424555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.424555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.766456 (E_RNA) where: Base-Base interactions energy: -1203.612 where: short stacking energy: -505.277 Base-Backbone interact. energy: -0.355 local terms energy: -522.798953 where: bonds (distance) C4'-P energy: -82.535 bonds (distance) P-C4' energy: -102.718 flat angles C4'-P-C4' energy: -110.971 flat angles P-C4'-P energy: -77.703 tors. eta vs tors. theta energy: -148.872 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 649 Temperature: 1.050000 Total energy: -1679.483171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.483171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.527071 (E_RNA) where: Base-Base interactions energy: -1177.538 where: short stacking energy: -485.021 Base-Backbone interact. energy: -2.891 local terms energy: -500.098105 where: bonds (distance) C4'-P energy: -96.315 bonds (distance) P-C4' energy: -90.490 flat angles C4'-P-C4' energy: -103.063 flat angles P-C4'-P energy: -74.023 tors. eta vs tors. theta energy: -136.208 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 649 Temperature: 1.100000 Total energy: -1568.507503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.507503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.860223 (E_RNA) where: Base-Base interactions energy: -1084.102 where: short stacking energy: -458.505 Base-Backbone interact. energy: 0.071 local terms energy: -487.829325 where: bonds (distance) C4'-P energy: -78.396 bonds (distance) P-C4' energy: -108.969 flat angles C4'-P-C4' energy: -108.539 flat angles P-C4'-P energy: -62.166 tors. eta vs tors. theta energy: -129.760 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 649 Temperature: 1.150000 Total energy: -1572.270827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.270827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.382014 (E_RNA) where: Base-Base interactions energy: -1079.749 where: short stacking energy: -448.195 Base-Backbone interact. energy: -0.470 local terms energy: -500.162561 where: bonds (distance) C4'-P energy: -94.913 bonds (distance) P-C4' energy: -101.018 flat angles C4'-P-C4' energy: -102.172 flat angles P-C4'-P energy: -72.009 tors. eta vs tors. theta energy: -130.050 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 649 Temperature: 1.200000 Total energy: -1485.058205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.058205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.155761 (E_RNA) where: Base-Base interactions energy: -1007.782 where: short stacking energy: -406.104 Base-Backbone interact. energy: -0.866 local terms energy: -483.508227 where: bonds (distance) C4'-P energy: -102.648 bonds (distance) P-C4' energy: -91.611 flat angles C4'-P-C4' energy: -108.721 flat angles P-C4'-P energy: -62.105 tors. eta vs tors. theta energy: -118.424 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 649 Temperature: 1.250000 Total energy: -1393.931127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.931127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.302542 (E_RNA) where: Base-Base interactions energy: -973.125 where: short stacking energy: -406.580 Base-Backbone interact. energy: -1.560 local terms energy: -422.617962 where: bonds (distance) C4'-P energy: -84.348 bonds (distance) P-C4' energy: -78.258 flat angles C4'-P-C4' energy: -88.959 flat angles P-C4'-P energy: -70.817 tors. eta vs tors. theta energy: -100.235 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 649 Temperature: 1.300000 Total energy: -1294.218990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.218990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.421584 (E_RNA) where: Base-Base interactions energy: -903.413 where: short stacking energy: -362.745 Base-Backbone interact. energy: 3.663 local terms energy: -400.671488 where: bonds (distance) C4'-P energy: -82.103 bonds (distance) P-C4' energy: -86.023 flat angles C4'-P-C4' energy: -89.183 flat angles P-C4'-P energy: -53.209 tors. eta vs tors. theta energy: -90.154 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 649 Temperature: 1.350000 Total energy: -1163.806019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.806019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.336801 (E_RNA) where: Base-Base interactions energy: -814.923 where: short stacking energy: -308.259 Base-Backbone interact. energy: 1.362 local terms energy: -365.776183 where: bonds (distance) C4'-P energy: -69.623 bonds (distance) P-C4' energy: -91.886 flat angles C4'-P-C4' energy: -85.372 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -78.052 Dist. restrs. and SS energy: 15.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 650 Temperature: 0.900000 Total energy: -1925.221225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.221225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.582361 (E_RNA) where: Base-Base interactions energy: -1353.160 where: short stacking energy: -575.774 Base-Backbone interact. energy: 1.848 local terms energy: -582.270172 where: bonds (distance) C4'-P energy: -100.940 bonds (distance) P-C4' energy: -116.424 flat angles C4'-P-C4' energy: -119.105 flat angles P-C4'-P energy: -70.445 tors. eta vs tors. theta energy: -175.355 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 650 Temperature: 0.950000 Total energy: -1794.775863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.775863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.248090 (E_RNA) where: Base-Base interactions energy: -1277.355 where: short stacking energy: -508.003 Base-Backbone interact. energy: -3.746 local terms energy: -515.147210 where: bonds (distance) C4'-P energy: -86.341 bonds (distance) P-C4' energy: -98.786 flat angles C4'-P-C4' energy: -116.528 flat angles P-C4'-P energy: -69.222 tors. eta vs tors. theta energy: -144.271 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 650 Temperature: 1.000000 Total energy: -1705.642023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.642023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.154381 (E_RNA) where: Base-Base interactions energy: -1181.740 where: short stacking energy: -495.811 Base-Backbone interact. energy: -0.133 local terms energy: -526.281468 where: bonds (distance) C4'-P energy: -86.463 bonds (distance) P-C4' energy: -95.707 flat angles C4'-P-C4' energy: -122.067 flat angles P-C4'-P energy: -71.410 tors. eta vs tors. theta energy: -150.634 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 650 Temperature: 1.050000 Total energy: -1682.681749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.681749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.109182 (E_RNA) where: Base-Base interactions energy: -1161.248 where: short stacking energy: -486.602 Base-Backbone interact. energy: -1.777 local terms energy: -521.084951 where: bonds (distance) C4'-P energy: -90.819 bonds (distance) P-C4' energy: -101.958 flat angles C4'-P-C4' energy: -107.759 flat angles P-C4'-P energy: -87.000 tors. eta vs tors. theta energy: -133.549 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 650 Temperature: 1.100000 Total energy: -1635.186639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.186639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.896353 (E_RNA) where: Base-Base interactions energy: -1154.198 where: short stacking energy: -464.203 Base-Backbone interact. energy: -1.725 local terms energy: -488.973253 where: bonds (distance) C4'-P energy: -90.862 bonds (distance) P-C4' energy: -74.322 flat angles C4'-P-C4' energy: -110.200 flat angles P-C4'-P energy: -70.661 tors. eta vs tors. theta energy: -142.929 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 650 Temperature: 1.150000 Total energy: -1564.800820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.800820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.402448 (E_RNA) where: Base-Base interactions energy: -1085.365 where: short stacking energy: -436.222 Base-Backbone interact. energy: 0.755 local terms energy: -482.792519 where: bonds (distance) C4'-P energy: -90.991 bonds (distance) P-C4' energy: -90.241 flat angles C4'-P-C4' energy: -116.005 flat angles P-C4'-P energy: -59.142 tors. eta vs tors. theta energy: -126.414 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 650 Temperature: 1.200000 Total energy: -1512.717715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.717715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.953189 (E_RNA) where: Base-Base interactions energy: -1056.022 where: short stacking energy: -428.185 Base-Backbone interact. energy: -1.323 local terms energy: -461.607500 where: bonds (distance) C4'-P energy: -85.397 bonds (distance) P-C4' energy: -89.554 flat angles C4'-P-C4' energy: -104.853 flat angles P-C4'-P energy: -59.829 tors. eta vs tors. theta energy: -121.974 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 650 Temperature: 1.250000 Total energy: -1385.227333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.227333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.947364 (E_RNA) where: Base-Base interactions energy: -984.610 where: short stacking energy: -393.778 Base-Backbone interact. energy: 1.928 local terms energy: -405.265126 where: bonds (distance) C4'-P energy: -75.609 bonds (distance) P-C4' energy: -85.350 flat angles C4'-P-C4' energy: -95.853 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -105.666 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 650 Temperature: 1.300000 Total energy: -1232.101299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.101299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.854877 (E_RNA) where: Base-Base interactions energy: -870.260 where: short stacking energy: -336.343 Base-Backbone interact. energy: 0.704 local terms energy: -370.298272 where: bonds (distance) C4'-P energy: -88.159 bonds (distance) P-C4' energy: -83.500 flat angles C4'-P-C4' energy: -78.650 flat angles P-C4'-P energy: -47.744 tors. eta vs tors. theta energy: -72.246 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 650 Temperature: 1.350000 Total energy: -1199.211235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.211235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.363949 (E_RNA) where: Base-Base interactions energy: -845.040 where: short stacking energy: -337.642 Base-Backbone interact. energy: 2.711 local terms energy: -366.035548 where: bonds (distance) C4'-P energy: -68.470 bonds (distance) P-C4' energy: -97.238 flat angles C4'-P-C4' energy: -74.941 flat angles P-C4'-P energy: -47.034 tors. eta vs tors. theta energy: -78.353 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 651 Temperature: 0.900000 Total energy: -1916.144707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.144707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.134448 (E_RNA) where: Base-Base interactions energy: -1361.797 where: short stacking energy: -574.484 Base-Backbone interact. energy: 2.113 local terms energy: -564.450640 where: bonds (distance) C4'-P energy: -101.560 bonds (distance) P-C4' energy: -105.159 flat angles C4'-P-C4' energy: -108.811 flat angles P-C4'-P energy: -80.916 tors. eta vs tors. theta energy: -168.004 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 651 Temperature: 0.950000 Total energy: -1813.534377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.534377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.869121 (E_RNA) where: Base-Base interactions energy: -1260.289 where: short stacking energy: -511.617 Base-Backbone interact. energy: -2.153 local terms energy: -553.426882 where: bonds (distance) C4'-P energy: -98.471 bonds (distance) P-C4' energy: -101.444 flat angles C4'-P-C4' energy: -122.820 flat angles P-C4'-P energy: -77.283 tors. eta vs tors. theta energy: -153.410 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 651 Temperature: 1.000000 Total energy: -1737.970176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.970176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.733685 (E_RNA) where: Base-Base interactions energy: -1213.950 where: short stacking energy: -507.532 Base-Backbone interact. energy: 1.236 local terms energy: -528.018819 where: bonds (distance) C4'-P energy: -98.317 bonds (distance) P-C4' energy: -88.998 flat angles C4'-P-C4' energy: -108.631 flat angles P-C4'-P energy: -76.496 tors. eta vs tors. theta energy: -155.578 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 651 Temperature: 1.050000 Total energy: -1639.225707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.225707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.237476 (E_RNA) where: Base-Base interactions energy: -1157.002 where: short stacking energy: -480.070 Base-Backbone interact. energy: 5.858 local terms energy: -489.092632 where: bonds (distance) C4'-P energy: -76.709 bonds (distance) P-C4' energy: -94.478 flat angles C4'-P-C4' energy: -114.062 flat angles P-C4'-P energy: -73.225 tors. eta vs tors. theta energy: -130.619 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 651 Temperature: 1.100000 Total energy: -1624.814150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.814150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.475205 (E_RNA) where: Base-Base interactions energy: -1131.347 where: short stacking energy: -475.827 Base-Backbone interact. energy: -3.496 local terms energy: -493.632387 where: bonds (distance) C4'-P energy: -83.350 bonds (distance) P-C4' energy: -106.109 flat angles C4'-P-C4' energy: -91.009 flat angles P-C4'-P energy: -71.583 tors. eta vs tors. theta energy: -141.581 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 651 Temperature: 1.150000 Total energy: -1524.224365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.224365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.892752 (E_RNA) where: Base-Base interactions energy: -1047.058 where: short stacking energy: -434.546 Base-Backbone interact. energy: -0.105 local terms energy: -482.730100 where: bonds (distance) C4'-P energy: -85.428 bonds (distance) P-C4' energy: -106.863 flat angles C4'-P-C4' energy: -110.026 flat angles P-C4'-P energy: -52.040 tors. eta vs tors. theta energy: -128.373 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 651 Temperature: 1.200000 Total energy: -1500.679446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.679446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.910218 (E_RNA) where: Base-Base interactions energy: -1052.976 where: short stacking energy: -439.950 Base-Backbone interact. energy: -1.821 local terms energy: -453.113239 where: bonds (distance) C4'-P energy: -71.588 bonds (distance) P-C4' energy: -81.906 flat angles C4'-P-C4' energy: -107.632 flat angles P-C4'-P energy: -74.629 tors. eta vs tors. theta energy: -117.358 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 651 Temperature: 1.250000 Total energy: -1383.716831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.716831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.709821 (E_RNA) where: Base-Base interactions energy: -972.556 where: short stacking energy: -386.859 Base-Backbone interact. energy: 7.871 local terms energy: -422.024694 where: bonds (distance) C4'-P energy: -80.359 bonds (distance) P-C4' energy: -85.447 flat angles C4'-P-C4' energy: -91.353 flat angles P-C4'-P energy: -57.486 tors. eta vs tors. theta energy: -107.379 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 651 Temperature: 1.300000 Total energy: -1281.325036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.325036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.071819 (E_RNA) where: Base-Base interactions energy: -856.660 where: short stacking energy: -341.299 Base-Backbone interact. energy: 2.514 local terms energy: -434.926432 where: bonds (distance) C4'-P energy: -73.966 bonds (distance) P-C4' energy: -113.974 flat angles C4'-P-C4' energy: -96.434 flat angles P-C4'-P energy: -63.476 tors. eta vs tors. theta energy: -87.076 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 651 Temperature: 1.350000 Total energy: -1233.310019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.310019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.059963 (E_RNA) where: Base-Base interactions energy: -869.640 where: short stacking energy: -333.886 Base-Backbone interact. energy: 2.457 local terms energy: -372.877154 where: bonds (distance) C4'-P energy: -86.602 bonds (distance) P-C4' energy: -72.678 flat angles C4'-P-C4' energy: -72.692 flat angles P-C4'-P energy: -47.135 tors. eta vs tors. theta energy: -93.771 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 652 Temperature: 0.900000 Total energy: -1902.841951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.841951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.249430 (E_RNA) where: Base-Base interactions energy: -1342.543 where: short stacking energy: -569.396 Base-Backbone interact. energy: 0.580 local terms energy: -568.287108 where: bonds (distance) C4'-P energy: -105.981 bonds (distance) P-C4' energy: -109.951 flat angles C4'-P-C4' energy: -113.057 flat angles P-C4'-P energy: -74.421 tors. eta vs tors. theta energy: -164.877 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 652 Temperature: 0.950000 Total energy: -1823.272427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.272427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.762015 (E_RNA) where: Base-Base interactions energy: -1282.944 where: short stacking energy: -513.524 Base-Backbone interact. energy: -2.650 local terms energy: -539.167414 where: bonds (distance) C4'-P energy: -103.888 bonds (distance) P-C4' energy: -99.981 flat angles C4'-P-C4' energy: -112.086 flat angles P-C4'-P energy: -71.382 tors. eta vs tors. theta energy: -151.830 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 652 Temperature: 1.000000 Total energy: -1766.056746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.056746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.501698 (E_RNA) where: Base-Base interactions energy: -1227.792 where: short stacking energy: -489.356 Base-Backbone interact. energy: -2.845 local terms energy: -537.864001 where: bonds (distance) C4'-P energy: -104.975 bonds (distance) P-C4' energy: -92.378 flat angles C4'-P-C4' energy: -100.029 flat angles P-C4'-P energy: -83.977 tors. eta vs tors. theta energy: -156.504 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 652 Temperature: 1.050000 Total energy: -1649.229394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.229394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.842959 (E_RNA) where: Base-Base interactions energy: -1151.116 where: short stacking energy: -460.096 Base-Backbone interact. energy: -2.797 local terms energy: -495.930780 where: bonds (distance) C4'-P energy: -101.767 bonds (distance) P-C4' energy: -90.112 flat angles C4'-P-C4' energy: -112.288 flat angles P-C4'-P energy: -61.293 tors. eta vs tors. theta energy: -130.471 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 652 Temperature: 1.100000 Total energy: -1648.914384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.914384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.974660 (E_RNA) where: Base-Base interactions energy: -1150.354 where: short stacking energy: -491.827 Base-Backbone interact. energy: 1.429 local terms energy: -504.050059 where: bonds (distance) C4'-P energy: -88.424 bonds (distance) P-C4' energy: -91.548 flat angles C4'-P-C4' energy: -106.486 flat angles P-C4'-P energy: -72.172 tors. eta vs tors. theta energy: -145.420 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 652 Temperature: 1.150000 Total energy: -1537.517692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.517692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.396036 (E_RNA) where: Base-Base interactions energy: -1082.579 where: short stacking energy: -441.136 Base-Backbone interact. energy: 3.091 local terms energy: -459.908693 where: bonds (distance) C4'-P energy: -77.229 bonds (distance) P-C4' energy: -96.709 flat angles C4'-P-C4' energy: -104.965 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -129.057 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 652 Temperature: 1.200000 Total energy: -1530.647337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.647337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.044872 (E_RNA) where: Base-Base interactions energy: -1079.413 where: short stacking energy: -439.574 Base-Backbone interact. energy: 2.796 local terms energy: -456.428259 where: bonds (distance) C4'-P energy: -78.962 bonds (distance) P-C4' energy: -93.997 flat angles C4'-P-C4' energy: -91.559 flat angles P-C4'-P energy: -71.347 tors. eta vs tors. theta energy: -120.563 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 652 Temperature: 1.250000 Total energy: -1355.139125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.139125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.104094 (E_RNA) where: Base-Base interactions energy: -949.019 where: short stacking energy: -385.211 Base-Backbone interact. energy: 0.295 local terms energy: -410.380733 where: bonds (distance) C4'-P energy: -88.302 bonds (distance) P-C4' energy: -68.095 flat angles C4'-P-C4' energy: -96.425 flat angles P-C4'-P energy: -50.821 tors. eta vs tors. theta energy: -106.737 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 652 Temperature: 1.300000 Total energy: -1275.254865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.254865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.070728 (E_RNA) where: Base-Base interactions energy: -871.685 where: short stacking energy: -359.848 Base-Backbone interact. energy: -3.045 local terms energy: -406.340086 where: bonds (distance) C4'-P energy: -88.447 bonds (distance) P-C4' energy: -81.310 flat angles C4'-P-C4' energy: -97.198 flat angles P-C4'-P energy: -46.903 tors. eta vs tors. theta energy: -92.482 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 652 Temperature: 1.350000 Total energy: -1225.551314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.551314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.506933 (E_RNA) where: Base-Base interactions energy: -853.446 where: short stacking energy: -327.165 Base-Backbone interact. energy: -1.309 local terms energy: -378.751430 where: bonds (distance) C4'-P energy: -70.808 bonds (distance) P-C4' energy: -89.088 flat angles C4'-P-C4' energy: -90.071 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -84.265 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 653 Temperature: 0.900000 Total energy: -1886.721350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.721350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.433126 (E_RNA) where: Base-Base interactions energy: -1328.610 where: short stacking energy: -553.560 Base-Backbone interact. energy: -0.777 local terms energy: -565.045915 where: bonds (distance) C4'-P energy: -99.249 bonds (distance) P-C4' energy: -104.619 flat angles C4'-P-C4' energy: -118.194 flat angles P-C4'-P energy: -84.109 tors. eta vs tors. theta energy: -158.875 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 653 Temperature: 0.950000 Total energy: -1802.865149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.865149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.286277 (E_RNA) where: Base-Base interactions energy: -1253.200 where: short stacking energy: -533.617 Base-Backbone interact. energy: -2.363 local terms energy: -548.723216 where: bonds (distance) C4'-P energy: -101.655 bonds (distance) P-C4' energy: -97.250 flat angles C4'-P-C4' energy: -115.757 flat angles P-C4'-P energy: -83.635 tors. eta vs tors. theta energy: -150.426 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 653 Temperature: 1.000000 Total energy: -1777.399353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.399353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.909220 (E_RNA) where: Base-Base interactions energy: -1222.863 where: short stacking energy: -516.773 Base-Backbone interact. energy: 1.200 local terms energy: -557.246294 where: bonds (distance) C4'-P energy: -96.087 bonds (distance) P-C4' energy: -120.445 flat angles C4'-P-C4' energy: -114.811 flat angles P-C4'-P energy: -67.935 tors. eta vs tors. theta energy: -157.968 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 653 Temperature: 1.050000 Total energy: -1670.152708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.152708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.136282 (E_RNA) where: Base-Base interactions energy: -1169.400 where: short stacking energy: -475.420 Base-Backbone interact. energy: -3.381 local terms energy: -499.354946 where: bonds (distance) C4'-P energy: -94.853 bonds (distance) P-C4' energy: -90.375 flat angles C4'-P-C4' energy: -110.555 flat angles P-C4'-P energy: -71.355 tors. eta vs tors. theta energy: -132.217 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 653 Temperature: 1.100000 Total energy: -1645.612388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.612388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.795014 (E_RNA) where: Base-Base interactions energy: -1149.758 where: short stacking energy: -471.229 Base-Backbone interact. energy: 0.821 local terms energy: -499.857560 where: bonds (distance) C4'-P energy: -87.435 bonds (distance) P-C4' energy: -94.375 flat angles C4'-P-C4' energy: -110.719 flat angles P-C4'-P energy: -65.272 tors. eta vs tors. theta energy: -142.058 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 653 Temperature: 1.150000 Total energy: -1566.696900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.696900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.850737 (E_RNA) where: Base-Base interactions energy: -1090.142 where: short stacking energy: -448.343 Base-Backbone interact. energy: -2.996 local terms energy: -476.712798 where: bonds (distance) C4'-P energy: -94.104 bonds (distance) P-C4' energy: -84.599 flat angles C4'-P-C4' energy: -103.434 flat angles P-C4'-P energy: -62.623 tors. eta vs tors. theta energy: -131.952 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 653 Temperature: 1.200000 Total energy: -1465.936921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.936921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.374050 (E_RNA) where: Base-Base interactions energy: -1019.990 where: short stacking energy: -401.219 Base-Backbone interact. energy: -3.849 local terms energy: -446.535506 where: bonds (distance) C4'-P energy: -93.747 bonds (distance) P-C4' energy: -92.689 flat angles C4'-P-C4' energy: -80.845 flat angles P-C4'-P energy: -65.688 tors. eta vs tors. theta energy: -113.566 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 653 Temperature: 1.250000 Total energy: -1429.946591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.946591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.685909 (E_RNA) where: Base-Base interactions energy: -1012.436 where: short stacking energy: -423.271 Base-Backbone interact. energy: 2.362 local terms energy: -422.611499 where: bonds (distance) C4'-P energy: -78.825 bonds (distance) P-C4' energy: -72.962 flat angles C4'-P-C4' energy: -106.456 flat angles P-C4'-P energy: -49.637 tors. eta vs tors. theta energy: -114.732 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 653 Temperature: 1.300000 Total energy: -1258.606172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.423608 (E_RNA) where: Base-Base interactions energy: -894.915 where: short stacking energy: -345.015 Base-Backbone interact. energy: 4.064 local terms energy: -373.572164 where: bonds (distance) C4'-P energy: -74.870 bonds (distance) P-C4' energy: -81.574 flat angles C4'-P-C4' energy: -79.293 flat angles P-C4'-P energy: -62.663 tors. eta vs tors. theta energy: -75.172 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 653 Temperature: 1.350000 Total energy: -1214.474749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.474749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.157209 (E_RNA) where: Base-Base interactions energy: -828.037 where: short stacking energy: -312.402 Base-Backbone interact. energy: -2.981 local terms energy: -388.139371 where: bonds (distance) C4'-P energy: -90.585 bonds (distance) P-C4' energy: -84.496 flat angles C4'-P-C4' energy: -78.127 flat angles P-C4'-P energy: -63.526 tors. eta vs tors. theta energy: -71.405 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 654 Temperature: 0.900000 Total energy: -1912.573763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.573763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.707130 (E_RNA) where: Base-Base interactions energy: -1332.441 where: short stacking energy: -563.262 Base-Backbone interact. energy: -2.519 local terms energy: -583.747192 where: bonds (distance) C4'-P energy: -96.319 bonds (distance) P-C4' energy: -105.870 flat angles C4'-P-C4' energy: -123.594 flat angles P-C4'-P energy: -86.527 tors. eta vs tors. theta energy: -171.438 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 654 Temperature: 0.950000 Total energy: -1798.884232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.884232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.757881 (E_RNA) where: Base-Base interactions energy: -1246.369 where: short stacking energy: -520.014 Base-Backbone interact. energy: -0.673 local terms energy: -552.716638 where: bonds (distance) C4'-P energy: -103.242 bonds (distance) P-C4' energy: -109.369 flat angles C4'-P-C4' energy: -111.900 flat angles P-C4'-P energy: -75.940 tors. eta vs tors. theta energy: -152.266 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 654 Temperature: 1.000000 Total energy: -1757.949334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.949334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.081685 (E_RNA) where: Base-Base interactions energy: -1222.889 where: short stacking energy: -515.760 Base-Backbone interact. energy: -3.868 local terms energy: -532.324739 where: bonds (distance) C4'-P energy: -86.159 bonds (distance) P-C4' energy: -106.316 flat angles C4'-P-C4' energy: -113.704 flat angles P-C4'-P energy: -67.261 tors. eta vs tors. theta energy: -158.885 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 654 Temperature: 1.050000 Total energy: -1671.143645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.143645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.542691 (E_RNA) where: Base-Base interactions energy: -1164.216 where: short stacking energy: -487.094 Base-Backbone interact. energy: -1.642 local terms energy: -506.684758 where: bonds (distance) C4'-P energy: -102.543 bonds (distance) P-C4' energy: -84.722 flat angles C4'-P-C4' energy: -104.056 flat angles P-C4'-P energy: -79.833 tors. eta vs tors. theta energy: -135.531 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 654 Temperature: 1.100000 Total energy: -1640.151099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.151099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.198228 (E_RNA) where: Base-Base interactions energy: -1140.619 where: short stacking energy: -460.953 Base-Backbone interact. energy: 1.810 local terms energy: -508.389225 where: bonds (distance) C4'-P energy: -97.776 bonds (distance) P-C4' energy: -87.747 flat angles C4'-P-C4' energy: -107.395 flat angles P-C4'-P energy: -77.169 tors. eta vs tors. theta energy: -138.303 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 654 Temperature: 1.150000 Total energy: -1551.456841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.456841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.342677 (E_RNA) where: Base-Base interactions energy: -1060.690 where: short stacking energy: -438.848 Base-Backbone interact. energy: -4.017 local terms energy: -489.635316 where: bonds (distance) C4'-P energy: -111.963 bonds (distance) P-C4' energy: -102.231 flat angles C4'-P-C4' energy: -102.349 flat angles P-C4'-P energy: -55.736 tors. eta vs tors. theta energy: -117.356 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 654 Temperature: 1.200000 Total energy: -1457.525546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.525546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.736341 (E_RNA) where: Base-Base interactions energy: -1007.036 where: short stacking energy: -408.918 Base-Backbone interact. energy: -3.959 local terms energy: -448.741908 where: bonds (distance) C4'-P energy: -80.837 bonds (distance) P-C4' energy: -80.863 flat angles C4'-P-C4' energy: -98.652 flat angles P-C4'-P energy: -64.245 tors. eta vs tors. theta energy: -124.144 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 654 Temperature: 1.250000 Total energy: -1411.075580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.075580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.562064 (E_RNA) where: Base-Base interactions energy: -992.309 where: short stacking energy: -395.237 Base-Backbone interact. energy: -1.761 local terms energy: -426.492443 where: bonds (distance) C4'-P energy: -88.156 bonds (distance) P-C4' energy: -77.497 flat angles C4'-P-C4' energy: -84.990 flat angles P-C4'-P energy: -63.322 tors. eta vs tors. theta energy: -112.527 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 654 Temperature: 1.300000 Total energy: -1304.386613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.386613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.919771 (E_RNA) where: Base-Base interactions energy: -883.749 where: short stacking energy: -349.074 Base-Backbone interact. energy: -0.756 local terms energy: -427.414735 where: bonds (distance) C4'-P energy: -90.128 bonds (distance) P-C4' energy: -76.536 flat angles C4'-P-C4' energy: -92.331 flat angles P-C4'-P energy: -69.649 tors. eta vs tors. theta energy: -98.771 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 654 Temperature: 1.350000 Total energy: -1235.291618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.291618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.590051 (E_RNA) where: Base-Base interactions energy: -853.416 where: short stacking energy: -348.853 Base-Backbone interact. energy: -2.034 local terms energy: -388.140064 where: bonds (distance) C4'-P energy: -76.000 bonds (distance) P-C4' energy: -86.544 flat angles C4'-P-C4' energy: -79.732 flat angles P-C4'-P energy: -60.562 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: 8.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 655 Temperature: 0.900000 Total energy: -1883.203935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.203935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.514157 (E_RNA) where: Base-Base interactions energy: -1334.085 where: short stacking energy: -570.592 Base-Backbone interact. energy: -3.651 local terms energy: -552.778914 where: bonds (distance) C4'-P energy: -92.051 bonds (distance) P-C4' energy: -104.741 flat angles C4'-P-C4' energy: -119.567 flat angles P-C4'-P energy: -75.463 tors. eta vs tors. theta energy: -160.957 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 655 Temperature: 0.950000 Total energy: -1803.029051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.029051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.530075 (E_RNA) where: Base-Base interactions energy: -1259.921 where: short stacking energy: -523.817 Base-Backbone interact. energy: -0.067 local terms energy: -543.542552 where: bonds (distance) C4'-P energy: -99.789 bonds (distance) P-C4' energy: -111.626 flat angles C4'-P-C4' energy: -116.765 flat angles P-C4'-P energy: -68.156 tors. eta vs tors. theta energy: -147.207 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 655 Temperature: 1.000000 Total energy: -1735.922548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.922548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.402829 (E_RNA) where: Base-Base interactions energy: -1217.881 where: short stacking energy: -507.264 Base-Backbone interact. energy: 1.594 local terms energy: -521.115844 where: bonds (distance) C4'-P energy: -88.811 bonds (distance) P-C4' energy: -103.851 flat angles C4'-P-C4' energy: -108.914 flat angles P-C4'-P energy: -60.686 tors. eta vs tors. theta energy: -158.853 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 655 Temperature: 1.050000 Total energy: -1713.783239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.783239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.769077 (E_RNA) where: Base-Base interactions energy: -1202.906 where: short stacking energy: -491.204 Base-Backbone interact. energy: -2.758 local terms energy: -515.105096 where: bonds (distance) C4'-P energy: -84.030 bonds (distance) P-C4' energy: -94.527 flat angles C4'-P-C4' energy: -121.063 flat angles P-C4'-P energy: -74.177 tors. eta vs tors. theta energy: -141.308 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 655 Temperature: 1.100000 Total energy: -1587.061297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.061297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.439856 (E_RNA) where: Base-Base interactions energy: -1135.461 where: short stacking energy: -456.389 Base-Backbone interact. energy: -1.571 local terms energy: -457.407453 where: bonds (distance) C4'-P energy: -95.785 bonds (distance) P-C4' energy: -82.217 flat angles C4'-P-C4' energy: -93.018 flat angles P-C4'-P energy: -58.528 tors. eta vs tors. theta energy: -127.859 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 655 Temperature: 1.150000 Total energy: -1567.973572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.973572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.815822 (E_RNA) where: Base-Base interactions energy: -1116.198 where: short stacking energy: -456.809 Base-Backbone interact. energy: 0.064 local terms energy: -455.681388 where: bonds (distance) C4'-P energy: -77.218 bonds (distance) P-C4' energy: -87.855 flat angles C4'-P-C4' energy: -106.269 flat angles P-C4'-P energy: -53.576 tors. eta vs tors. theta energy: -130.764 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 655 Temperature: 1.200000 Total energy: -1476.199787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.199787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.768753 (E_RNA) where: Base-Base interactions energy: -1048.240 where: short stacking energy: -415.395 Base-Backbone interact. energy: -2.255 local terms energy: -428.274018 where: bonds (distance) C4'-P energy: -68.355 bonds (distance) P-C4' energy: -90.021 flat angles C4'-P-C4' energy: -99.714 flat angles P-C4'-P energy: -58.591 tors. eta vs tors. theta energy: -111.593 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 655 Temperature: 1.250000 Total energy: -1418.314781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.314781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.806749 (E_RNA) where: Base-Base interactions energy: -993.751 where: short stacking energy: -391.293 Base-Backbone interact. energy: 4.750 local terms energy: -433.805452 where: bonds (distance) C4'-P energy: -93.732 bonds (distance) P-C4' energy: -90.310 flat angles C4'-P-C4' energy: -92.039 flat angles P-C4'-P energy: -65.069 tors. eta vs tors. theta energy: -92.656 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 655 Temperature: 1.300000 Total energy: -1260.516857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.516857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.360469 (E_RNA) where: Base-Base interactions energy: -879.027 where: short stacking energy: -350.034 Base-Backbone interact. energy: -0.450 local terms energy: -388.883464 where: bonds (distance) C4'-P energy: -81.331 bonds (distance) P-C4' energy: -84.598 flat angles C4'-P-C4' energy: -98.223 flat angles P-C4'-P energy: -59.418 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 655 Temperature: 1.350000 Total energy: -1271.964700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.964700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.394993 (E_RNA) where: Base-Base interactions energy: -891.856 where: short stacking energy: -371.219 Base-Backbone interact. energy: 6.246 local terms energy: -390.784415 where: bonds (distance) C4'-P energy: -67.667 bonds (distance) P-C4' energy: -94.899 flat angles C4'-P-C4' energy: -90.318 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -90.248 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 656 Temperature: 0.900000 Total energy: -1854.333948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.333948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.379181 (E_RNA) where: Base-Base interactions energy: -1294.486 where: short stacking energy: -552.539 Base-Backbone interact. energy: -2.347 local terms energy: -565.546532 where: bonds (distance) C4'-P energy: -98.741 bonds (distance) P-C4' energy: -109.417 flat angles C4'-P-C4' energy: -118.393 flat angles P-C4'-P energy: -79.617 tors. eta vs tors. theta energy: -159.378 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 656 Temperature: 0.950000 Total energy: -1810.540040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.540040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.418164 (E_RNA) where: Base-Base interactions energy: -1255.497 where: short stacking energy: -520.948 Base-Backbone interact. energy: -1.914 local terms energy: -554.007387 where: bonds (distance) C4'-P energy: -109.548 bonds (distance) P-C4' energy: -101.108 flat angles C4'-P-C4' energy: -116.821 flat angles P-C4'-P energy: -78.456 tors. eta vs tors. theta energy: -148.075 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 656 Temperature: 1.000000 Total energy: -1716.437854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.437854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.756220 (E_RNA) where: Base-Base interactions energy: -1194.317 where: short stacking energy: -477.476 Base-Backbone interact. energy: 3.706 local terms energy: -527.145598 where: bonds (distance) C4'-P energy: -92.604 bonds (distance) P-C4' energy: -99.745 flat angles C4'-P-C4' energy: -107.815 flat angles P-C4'-P energy: -77.288 tors. eta vs tors. theta energy: -149.694 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 656 Temperature: 1.050000 Total energy: -1695.946059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.946059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.380515 (E_RNA) where: Base-Base interactions energy: -1186.332 where: short stacking energy: -491.411 Base-Backbone interact. energy: 4.008 local terms energy: -515.056480 where: bonds (distance) C4'-P energy: -87.998 bonds (distance) P-C4' energy: -93.318 flat angles C4'-P-C4' energy: -106.191 flat angles P-C4'-P energy: -73.882 tors. eta vs tors. theta energy: -153.668 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 656 Temperature: 1.100000 Total energy: -1613.156701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.156701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.353320 (E_RNA) where: Base-Base interactions energy: -1104.634 where: short stacking energy: -469.382 Base-Backbone interact. energy: -3.033 local terms energy: -512.686133 where: bonds (distance) C4'-P energy: -106.726 bonds (distance) P-C4' energy: -103.066 flat angles C4'-P-C4' energy: -95.992 flat angles P-C4'-P energy: -67.525 tors. eta vs tors. theta energy: -139.377 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 656 Temperature: 1.150000 Total energy: -1598.434242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.434242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.049533 (E_RNA) where: Base-Base interactions energy: -1128.218 where: short stacking energy: -454.716 Base-Backbone interact. energy: 0.311 local terms energy: -481.142374 where: bonds (distance) C4'-P energy: -95.442 bonds (distance) P-C4' energy: -91.915 flat angles C4'-P-C4' energy: -92.567 flat angles P-C4'-P energy: -65.757 tors. eta vs tors. theta energy: -135.461 Dist. restrs. and SS energy: 10.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 656 Temperature: 1.200000 Total energy: -1413.582189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.582189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.562899 (E_RNA) where: Base-Base interactions energy: -963.277 where: short stacking energy: -386.721 Base-Backbone interact. energy: -0.545 local terms energy: -452.741419 where: bonds (distance) C4'-P energy: -101.362 bonds (distance) P-C4' energy: -89.853 flat angles C4'-P-C4' energy: -97.839 flat angles P-C4'-P energy: -59.321 tors. eta vs tors. theta energy: -104.366 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 656 Temperature: 1.250000 Total energy: -1403.621437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.621437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.809069 (E_RNA) where: Base-Base interactions energy: -1007.883 where: short stacking energy: -409.051 Base-Backbone interact. energy: 6.534 local terms energy: -404.459976 where: bonds (distance) C4'-P energy: -76.033 bonds (distance) P-C4' energy: -89.319 flat angles C4'-P-C4' energy: -85.790 flat angles P-C4'-P energy: -49.898 tors. eta vs tors. theta energy: -103.420 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 656 Temperature: 1.300000 Total energy: -1327.905885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.905885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.281453 (E_RNA) where: Base-Base interactions energy: -918.286 where: short stacking energy: -376.557 Base-Backbone interact. energy: -3.239 local terms energy: -412.756301 where: bonds (distance) C4'-P energy: -73.249 bonds (distance) P-C4' energy: -96.355 flat angles C4'-P-C4' energy: -89.460 flat angles P-C4'-P energy: -58.570 tors. eta vs tors. theta energy: -95.123 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 656 Temperature: 1.350000 Total energy: -1269.041730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.041730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.725241 (E_RNA) where: Base-Base interactions energy: -862.011 where: short stacking energy: -363.672 Base-Backbone interact. energy: 0.636 local terms energy: -414.350215 where: bonds (distance) C4'-P energy: -80.089 bonds (distance) P-C4' energy: -95.615 flat angles C4'-P-C4' energy: -91.717 flat angles P-C4'-P energy: -51.079 tors. eta vs tors. theta energy: -95.850 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 657 Temperature: 0.900000 Total energy: -1884.797295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.797295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.879771 (E_RNA) where: Base-Base interactions energy: -1304.283 where: short stacking energy: -542.999 Base-Backbone interact. energy: -2.446 local terms energy: -584.150901 where: bonds (distance) C4'-P energy: -105.130 bonds (distance) P-C4' energy: -100.536 flat angles C4'-P-C4' energy: -126.464 flat angles P-C4'-P energy: -94.287 tors. eta vs tors. theta energy: -157.734 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 657 Temperature: 0.950000 Total energy: -1808.282357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.282357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.677468 (E_RNA) where: Base-Base interactions energy: -1240.922 where: short stacking energy: -524.942 Base-Backbone interact. energy: -1.388 local terms energy: -566.367555 where: bonds (distance) C4'-P energy: -112.100 bonds (distance) P-C4' energy: -115.146 flat angles C4'-P-C4' energy: -124.943 flat angles P-C4'-P energy: -62.093 tors. eta vs tors. theta energy: -152.085 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 657 Temperature: 1.000000 Total energy: -1710.119525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.119525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.955762 (E_RNA) where: Base-Base interactions energy: -1184.490 where: short stacking energy: -485.851 Base-Backbone interact. energy: -0.828 local terms energy: -526.637515 where: bonds (distance) C4'-P energy: -93.193 bonds (distance) P-C4' energy: -99.086 flat angles C4'-P-C4' energy: -120.320 flat angles P-C4'-P energy: -69.908 tors. eta vs tors. theta energy: -144.131 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 657 Temperature: 1.050000 Total energy: -1683.966920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.966920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.615364 (E_RNA) where: Base-Base interactions energy: -1181.417 where: short stacking energy: -490.669 Base-Backbone interact. energy: -2.815 local terms energy: -501.383582 where: bonds (distance) C4'-P energy: -103.352 bonds (distance) P-C4' energy: -75.866 flat angles C4'-P-C4' energy: -99.550 flat angles P-C4'-P energy: -75.086 tors. eta vs tors. theta energy: -147.530 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 657 Temperature: 1.100000 Total energy: -1583.624735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.624735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.992721 (E_RNA) where: Base-Base interactions energy: -1086.299 where: short stacking energy: -467.335 Base-Backbone interact. energy: 0.485 local terms energy: -501.179105 where: bonds (distance) C4'-P energy: -102.498 bonds (distance) P-C4' energy: -96.639 flat angles C4'-P-C4' energy: -103.125 flat angles P-C4'-P energy: -70.767 tors. eta vs tors. theta energy: -128.150 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 657 Temperature: 1.150000 Total energy: -1534.046185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.046185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.508010 (E_RNA) where: Base-Base interactions energy: -1060.978 where: short stacking energy: -430.052 Base-Backbone interact. energy: -0.658 local terms energy: -477.872517 where: bonds (distance) C4'-P energy: -85.153 bonds (distance) P-C4' energy: -93.381 flat angles C4'-P-C4' energy: -103.868 flat angles P-C4'-P energy: -70.266 tors. eta vs tors. theta energy: -125.204 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 657 Temperature: 1.200000 Total energy: -1485.804546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.804546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.594920 (E_RNA) where: Base-Base interactions energy: -1052.096 where: short stacking energy: -430.095 Base-Backbone interact. energy: -0.317 local terms energy: -435.182185 where: bonds (distance) C4'-P energy: -96.491 bonds (distance) P-C4' energy: -81.373 flat angles C4'-P-C4' energy: -98.888 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -113.127 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 657 Temperature: 1.250000 Total energy: -1361.533526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.533526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.983176 (E_RNA) where: Base-Base interactions energy: -946.659 where: short stacking energy: -377.947 Base-Backbone interact. energy: 2.764 local terms energy: -425.088636 where: bonds (distance) C4'-P energy: -91.829 bonds (distance) P-C4' energy: -82.662 flat angles C4'-P-C4' energy: -94.026 flat angles P-C4'-P energy: -53.913 tors. eta vs tors. theta energy: -102.658 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 657 Temperature: 1.300000 Total energy: -1334.795359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.795359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.627891 (E_RNA) where: Base-Base interactions energy: -934.685 where: short stacking energy: -373.314 Base-Backbone interact. energy: 5.540 local terms energy: -407.483023 where: bonds (distance) C4'-P energy: -74.306 bonds (distance) P-C4' energy: -105.572 flat angles C4'-P-C4' energy: -85.443 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -99.204 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 657 Temperature: 1.350000 Total energy: -1246.003109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.003109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.572538 (E_RNA) where: Base-Base interactions energy: -839.299 where: short stacking energy: -330.399 Base-Backbone interact. energy: -0.071 local terms energy: -419.202320 where: bonds (distance) C4'-P energy: -85.240 bonds (distance) P-C4' energy: -88.848 flat angles C4'-P-C4' energy: -95.677 flat angles P-C4'-P energy: -54.655 tors. eta vs tors. theta energy: -94.781 Dist. restrs. and SS energy: 12.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 658 Temperature: 0.900000 Total energy: -1912.700126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.700126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.322201 (E_RNA) where: Base-Base interactions energy: -1346.086 where: short stacking energy: -589.185 Base-Backbone interact. energy: 0.631 local terms energy: -573.867256 where: bonds (distance) C4'-P energy: -108.763 bonds (distance) P-C4' energy: -98.671 flat angles C4'-P-C4' energy: -113.366 flat angles P-C4'-P energy: -76.817 tors. eta vs tors. theta energy: -176.251 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 658 Temperature: 0.950000 Total energy: -1774.709238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.709238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.017912 (E_RNA) where: Base-Base interactions energy: -1224.314 where: short stacking energy: -517.340 Base-Backbone interact. energy: -0.829 local terms energy: -550.874992 where: bonds (distance) C4'-P energy: -102.010 bonds (distance) P-C4' energy: -116.526 flat angles C4'-P-C4' energy: -114.953 flat angles P-C4'-P energy: -70.109 tors. eta vs tors. theta energy: -147.277 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 658 Temperature: 1.000000 Total energy: -1733.007849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.007849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.318821 (E_RNA) where: Base-Base interactions energy: -1192.534 where: short stacking energy: -492.324 Base-Backbone interact. energy: -4.130 local terms energy: -538.654887 where: bonds (distance) C4'-P energy: -98.394 bonds (distance) P-C4' energy: -98.415 flat angles C4'-P-C4' energy: -120.969 flat angles P-C4'-P energy: -83.873 tors. eta vs tors. theta energy: -137.004 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 658 Temperature: 1.050000 Total energy: -1692.979786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.979786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.325237 (E_RNA) where: Base-Base interactions energy: -1178.287 where: short stacking energy: -482.762 Base-Backbone interact. energy: -0.834 local terms energy: -516.204334 where: bonds (distance) C4'-P energy: -83.811 bonds (distance) P-C4' energy: -95.870 flat angles C4'-P-C4' energy: -112.249 flat angles P-C4'-P energy: -78.911 tors. eta vs tors. theta energy: -145.364 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 658 Temperature: 1.100000 Total energy: -1649.391036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.391036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.430332 (E_RNA) where: Base-Base interactions energy: -1162.319 where: short stacking energy: -495.971 Base-Backbone interact. energy: -1.152 local terms energy: -486.959992 where: bonds (distance) C4'-P energy: -90.971 bonds (distance) P-C4' energy: -95.878 flat angles C4'-P-C4' energy: -115.387 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -134.372 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 658 Temperature: 1.150000 Total energy: -1539.971249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.971249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.577733 (E_RNA) where: Base-Base interactions energy: -1067.582 where: short stacking energy: -448.785 Base-Backbone interact. energy: -2.034 local terms energy: -475.961609 where: bonds (distance) C4'-P energy: -88.152 bonds (distance) P-C4' energy: -84.743 flat angles C4'-P-C4' energy: -111.640 flat angles P-C4'-P energy: -66.299 tors. eta vs tors. theta energy: -125.128 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 658 Temperature: 1.200000 Total energy: -1483.081438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.081438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.491507 (E_RNA) where: Base-Base interactions energy: -1002.244 where: short stacking energy: -401.008 Base-Backbone interact. energy: 4.515 local terms energy: -487.762535 where: bonds (distance) C4'-P energy: -83.928 bonds (distance) P-C4' energy: -99.101 flat angles C4'-P-C4' energy: -107.339 flat angles P-C4'-P energy: -67.369 tors. eta vs tors. theta energy: -130.027 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 658 Temperature: 1.250000 Total energy: -1361.050267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.050267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.402824 (E_RNA) where: Base-Base interactions energy: -934.535 where: short stacking energy: -391.715 Base-Backbone interact. energy: -2.758 local terms energy: -426.108947 where: bonds (distance) C4'-P energy: -84.117 bonds (distance) P-C4' energy: -91.734 flat angles C4'-P-C4' energy: -86.963 flat angles P-C4'-P energy: -64.747 tors. eta vs tors. theta energy: -98.549 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 658 Temperature: 1.300000 Total energy: -1352.049317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.049317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.511055 (E_RNA) where: Base-Base interactions energy: -957.515 where: short stacking energy: -372.456 Base-Backbone interact. energy: 0.611 local terms energy: -397.607348 where: bonds (distance) C4'-P energy: -86.029 bonds (distance) P-C4' energy: -79.664 flat angles C4'-P-C4' energy: -88.577 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -90.696 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 658 Temperature: 1.350000 Total energy: -1269.269048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.269048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.590540 (E_RNA) where: Base-Base interactions energy: -884.333 where: short stacking energy: -331.453 Base-Backbone interact. energy: -0.108 local terms energy: -388.150036 where: bonds (distance) C4'-P energy: -73.998 bonds (distance) P-C4' energy: -84.183 flat angles C4'-P-C4' energy: -88.684 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -94.906 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 659 Temperature: 0.900000 Total energy: -1941.829232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.829232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.336107 (E_RNA) where: Base-Base interactions energy: -1353.857 where: short stacking energy: -582.688 Base-Backbone interact. energy: -1.568 local terms energy: -592.911724 where: bonds (distance) C4'-P energy: -112.881 bonds (distance) P-C4' energy: -101.943 flat angles C4'-P-C4' energy: -121.979 flat angles P-C4'-P energy: -78.191 tors. eta vs tors. theta energy: -177.918 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 659 Temperature: 0.950000 Total energy: -1805.984280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.984280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.546790 (E_RNA) where: Base-Base interactions energy: -1266.405 where: short stacking energy: -533.083 Base-Backbone interact. energy: 1.442 local terms energy: -542.583787 where: bonds (distance) C4'-P energy: -91.307 bonds (distance) P-C4' energy: -116.229 flat angles C4'-P-C4' energy: -106.978 flat angles P-C4'-P energy: -76.049 tors. eta vs tors. theta energy: -152.021 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 659 Temperature: 1.000000 Total energy: -1732.282761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.282761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.020654 (E_RNA) where: Base-Base interactions energy: -1168.358 where: short stacking energy: -480.591 Base-Backbone interact. energy: -0.179 local terms energy: -564.483923 where: bonds (distance) C4'-P energy: -98.986 bonds (distance) P-C4' energy: -120.884 flat angles C4'-P-C4' energy: -110.741 flat angles P-C4'-P energy: -80.123 tors. eta vs tors. theta energy: -153.750 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 659 Temperature: 1.050000 Total energy: -1632.008561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.008561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.262843 (E_RNA) where: Base-Base interactions energy: -1152.279 where: short stacking energy: -470.565 Base-Backbone interact. energy: -0.634 local terms energy: -482.350315 where: bonds (distance) C4'-P energy: -85.195 bonds (distance) P-C4' energy: -93.809 flat angles C4'-P-C4' energy: -119.065 flat angles P-C4'-P energy: -60.028 tors. eta vs tors. theta energy: -124.254 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 659 Temperature: 1.100000 Total energy: -1640.379126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.379126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.798233 (E_RNA) where: Base-Base interactions energy: -1136.845 where: short stacking energy: -479.215 Base-Backbone interact. energy: -2.697 local terms energy: -503.256300 where: bonds (distance) C4'-P energy: -80.165 bonds (distance) P-C4' energy: -98.624 flat angles C4'-P-C4' energy: -121.186 flat angles P-C4'-P energy: -72.648 tors. eta vs tors. theta energy: -130.633 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 659 Temperature: 1.150000 Total energy: -1560.821196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.821196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.766895 (E_RNA) where: Base-Base interactions energy: -1099.880 where: short stacking energy: -461.874 Base-Backbone interact. energy: -0.677 local terms energy: -464.209461 where: bonds (distance) C4'-P energy: -84.513 bonds (distance) P-C4' energy: -93.744 flat angles C4'-P-C4' energy: -98.566 flat angles P-C4'-P energy: -69.368 tors. eta vs tors. theta energy: -118.018 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 659 Temperature: 1.200000 Total energy: -1435.217624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.217624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.471197 (E_RNA) where: Base-Base interactions energy: -1005.103 where: short stacking energy: -416.253 Base-Backbone interact. energy: -0.322 local terms energy: -432.046341 where: bonds (distance) C4'-P energy: -73.855 bonds (distance) P-C4' energy: -89.105 flat angles C4'-P-C4' energy: -101.672 flat angles P-C4'-P energy: -50.963 tors. eta vs tors. theta energy: -116.452 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 659 Temperature: 1.250000 Total energy: -1315.522170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.522170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.033538 (E_RNA) where: Base-Base interactions energy: -924.190 where: short stacking energy: -377.174 Base-Backbone interact. energy: 0.341 local terms energy: -395.184652 where: bonds (distance) C4'-P energy: -64.147 bonds (distance) P-C4' energy: -70.394 flat angles C4'-P-C4' energy: -100.719 flat angles P-C4'-P energy: -70.603 tors. eta vs tors. theta energy: -89.321 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 659 Temperature: 1.300000 Total energy: -1321.469549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.469549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.348426 (E_RNA) where: Base-Base interactions energy: -936.866 where: short stacking energy: -371.692 Base-Backbone interact. energy: -3.472 local terms energy: -384.010305 where: bonds (distance) C4'-P energy: -81.971 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -88.398 flat angles P-C4'-P energy: -64.615 tors. eta vs tors. theta energy: -84.550 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 659 Temperature: 1.350000 Total energy: -1249.785831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.785831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.590753 (E_RNA) where: Base-Base interactions energy: -848.249 where: short stacking energy: -339.812 Base-Backbone interact. energy: -0.148 local terms energy: -405.193704 where: bonds (distance) C4'-P energy: -100.580 bonds (distance) P-C4' energy: -72.543 flat angles C4'-P-C4' energy: -84.822 flat angles P-C4'-P energy: -53.272 tors. eta vs tors. theta energy: -93.977 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 660 Temperature: 0.900000 Total energy: -1889.902529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.902529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.555662 (E_RNA) where: Base-Base interactions energy: -1307.707 where: short stacking energy: -546.476 Base-Backbone interact. energy: -0.588 local terms energy: -587.260715 where: bonds (distance) C4'-P energy: -100.008 bonds (distance) P-C4' energy: -106.896 flat angles C4'-P-C4' energy: -121.214 flat angles P-C4'-P energy: -84.145 tors. eta vs tors. theta energy: -174.998 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 660 Temperature: 0.950000 Total energy: -1800.861791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.861791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.040229 (E_RNA) where: Base-Base interactions energy: -1256.174 where: short stacking energy: -527.441 Base-Backbone interact. energy: 1.649 local terms energy: -547.514951 where: bonds (distance) C4'-P energy: -92.288 bonds (distance) P-C4' energy: -102.705 flat angles C4'-P-C4' energy: -125.785 flat angles P-C4'-P energy: -84.654 tors. eta vs tors. theta energy: -142.084 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 660 Temperature: 1.000000 Total energy: -1759.411162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.411162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.248108 (E_RNA) where: Base-Base interactions energy: -1223.995 where: short stacking energy: -507.580 Base-Backbone interact. energy: -1.610 local terms energy: -534.642984 where: bonds (distance) C4'-P energy: -89.963 bonds (distance) P-C4' energy: -104.659 flat angles C4'-P-C4' energy: -109.336 flat angles P-C4'-P energy: -79.606 tors. eta vs tors. theta energy: -151.079 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 660 Temperature: 1.050000 Total energy: -1631.733476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.733476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.200635 (E_RNA) where: Base-Base interactions energy: -1124.520 where: short stacking energy: -451.410 Base-Backbone interact. energy: 1.032 local terms energy: -512.712683 where: bonds (distance) C4'-P energy: -96.127 bonds (distance) P-C4' energy: -104.794 flat angles C4'-P-C4' energy: -115.143 flat angles P-C4'-P energy: -67.845 tors. eta vs tors. theta energy: -128.803 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 660 Temperature: 1.100000 Total energy: -1651.208021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.208021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.010724 (E_RNA) where: Base-Base interactions energy: -1141.062 where: short stacking energy: -474.808 Base-Backbone interact. energy: -3.847 local terms energy: -507.101629 where: bonds (distance) C4'-P energy: -102.905 bonds (distance) P-C4' energy: -101.434 flat angles C4'-P-C4' energy: -100.494 flat angles P-C4'-P energy: -62.828 tors. eta vs tors. theta energy: -139.441 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 660 Temperature: 1.150000 Total energy: -1532.483366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.483366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.350385 (E_RNA) where: Base-Base interactions energy: -1077.759 where: short stacking energy: -462.670 Base-Backbone interact. energy: -2.400 local terms energy: -459.191251 where: bonds (distance) C4'-P energy: -83.917 bonds (distance) P-C4' energy: -97.971 flat angles C4'-P-C4' energy: -99.202 flat angles P-C4'-P energy: -59.335 tors. eta vs tors. theta energy: -118.766 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 660 Temperature: 1.200000 Total energy: -1441.824849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.824849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.409422 (E_RNA) where: Base-Base interactions energy: -1018.933 where: short stacking energy: -417.853 Base-Backbone interact. energy: -1.883 local terms energy: -423.593530 where: bonds (distance) C4'-P energy: -73.579 bonds (distance) P-C4' energy: -85.076 flat angles C4'-P-C4' energy: -101.466 flat angles P-C4'-P energy: -61.131 tors. eta vs tors. theta energy: -102.342 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 660 Temperature: 1.250000 Total energy: -1342.294880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.294880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.399670 (E_RNA) where: Base-Base interactions energy: -941.614 where: short stacking energy: -378.941 Base-Backbone interact. energy: -1.770 local terms energy: -401.016424 where: bonds (distance) C4'-P energy: -81.089 bonds (distance) P-C4' energy: -70.868 flat angles C4'-P-C4' energy: -105.463 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -94.072 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 660 Temperature: 1.300000 Total energy: -1297.623641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.623641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.457085 (E_RNA) where: Base-Base interactions energy: -909.654 where: short stacking energy: -353.513 Base-Backbone interact. energy: 1.223 local terms energy: -394.026269 where: bonds (distance) C4'-P energy: -77.320 bonds (distance) P-C4' energy: -80.675 flat angles C4'-P-C4' energy: -90.263 flat angles P-C4'-P energy: -52.805 tors. eta vs tors. theta energy: -92.964 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 660 Temperature: 1.350000 Total energy: -1310.517197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.517197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.755223 (E_RNA) where: Base-Base interactions energy: -903.942 where: short stacking energy: -361.524 Base-Backbone interact. energy: -3.161 local terms energy: -405.651659 where: bonds (distance) C4'-P energy: -96.467 bonds (distance) P-C4' energy: -73.822 flat angles C4'-P-C4' energy: -92.085 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -97.561 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 661 Temperature: 0.900000 Total energy: -1886.756402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.756402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.345624 (E_RNA) where: Base-Base interactions energy: -1309.697 where: short stacking energy: -563.036 Base-Backbone interact. energy: -1.698 local terms energy: -581.950360 where: bonds (distance) C4'-P energy: -103.214 bonds (distance) P-C4' energy: -110.639 flat angles C4'-P-C4' energy: -116.440 flat angles P-C4'-P energy: -74.782 tors. eta vs tors. theta energy: -176.876 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 661 Temperature: 0.950000 Total energy: -1789.885284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.885284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.211767 (E_RNA) where: Base-Base interactions energy: -1237.342 where: short stacking energy: -528.574 Base-Backbone interact. energy: -1.054 local terms energy: -552.815466 where: bonds (distance) C4'-P energy: -104.475 bonds (distance) P-C4' energy: -102.558 flat angles C4'-P-C4' energy: -111.697 flat angles P-C4'-P energy: -77.683 tors. eta vs tors. theta energy: -156.404 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 661 Temperature: 1.000000 Total energy: -1733.370917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.370917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.559279 (E_RNA) where: Base-Base interactions energy: -1215.551 where: short stacking energy: -503.139 Base-Backbone interact. energy: -1.172 local terms energy: -518.836038 where: bonds (distance) C4'-P energy: -76.066 bonds (distance) P-C4' energy: -102.546 flat angles C4'-P-C4' energy: -121.456 flat angles P-C4'-P energy: -76.395 tors. eta vs tors. theta energy: -142.373 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 661 Temperature: 1.050000 Total energy: -1687.260149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.260149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.393456 (E_RNA) where: Base-Base interactions energy: -1169.430 where: short stacking energy: -480.784 Base-Backbone interact. energy: -1.168 local terms energy: -518.795197 where: bonds (distance) C4'-P energy: -95.488 bonds (distance) P-C4' energy: -89.936 flat angles C4'-P-C4' energy: -117.154 flat angles P-C4'-P energy: -77.113 tors. eta vs tors. theta energy: -139.104 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 661 Temperature: 1.100000 Total energy: -1584.044644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.044644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.553945 (E_RNA) where: Base-Base interactions energy: -1104.013 where: short stacking energy: -459.596 Base-Backbone interact. energy: -0.236 local terms energy: -483.304373 where: bonds (distance) C4'-P energy: -93.468 bonds (distance) P-C4' energy: -98.085 flat angles C4'-P-C4' energy: -93.574 flat angles P-C4'-P energy: -73.827 tors. eta vs tors. theta energy: -124.351 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 661 Temperature: 1.150000 Total energy: -1548.492887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.492887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.838031 (E_RNA) where: Base-Base interactions energy: -1099.385 where: short stacking energy: -436.173 Base-Backbone interact. energy: -3.119 local terms energy: -450.334296 where: bonds (distance) C4'-P energy: -80.084 bonds (distance) P-C4' energy: -85.873 flat angles C4'-P-C4' energy: -101.912 flat angles P-C4'-P energy: -68.446 tors. eta vs tors. theta energy: -114.019 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 661 Temperature: 1.200000 Total energy: -1453.053524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.053524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.490725 (E_RNA) where: Base-Base interactions energy: -1027.085 where: short stacking energy: -415.865 Base-Backbone interact. energy: -4.449 local terms energy: -429.956968 where: bonds (distance) C4'-P energy: -82.698 bonds (distance) P-C4' energy: -73.051 flat angles C4'-P-C4' energy: -93.616 flat angles P-C4'-P energy: -62.579 tors. eta vs tors. theta energy: -118.013 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 661 Temperature: 1.250000 Total energy: -1383.030997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.030997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.888670 (E_RNA) where: Base-Base interactions energy: -966.092 where: short stacking energy: -373.926 Base-Backbone interact. energy: -1.239 local terms energy: -419.557900 where: bonds (distance) C4'-P energy: -87.490 bonds (distance) P-C4' energy: -82.675 flat angles C4'-P-C4' energy: -103.564 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -100.758 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 661 Temperature: 1.300000 Total energy: -1313.267892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.267892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.619016 (E_RNA) where: Base-Base interactions energy: -934.319 where: short stacking energy: -368.670 Base-Backbone interact. energy: -1.475 local terms energy: -378.825152 where: bonds (distance) C4'-P energy: -65.423 bonds (distance) P-C4' energy: -88.884 flat angles C4'-P-C4' energy: -80.239 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -95.614 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 661 Temperature: 1.350000 Total energy: -1302.146809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.146809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.624693 (E_RNA) where: Base-Base interactions energy: -907.865 where: short stacking energy: -369.819 Base-Backbone interact. energy: 0.289 local terms energy: -397.049184 where: bonds (distance) C4'-P energy: -77.279 bonds (distance) P-C4' energy: -75.431 flat angles C4'-P-C4' energy: -83.170 flat angles P-C4'-P energy: -62.881 tors. eta vs tors. theta energy: -98.288 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 662 Temperature: 0.900000 Total energy: -1870.510069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.510069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.164207 (E_RNA) where: Base-Base interactions energy: -1295.353 where: short stacking energy: -554.452 Base-Backbone interact. energy: -2.570 local terms energy: -578.241660 where: bonds (distance) C4'-P energy: -107.599 bonds (distance) P-C4' energy: -116.766 flat angles C4'-P-C4' energy: -119.766 flat angles P-C4'-P energy: -80.185 tors. eta vs tors. theta energy: -153.925 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 662 Temperature: 0.950000 Total energy: -1784.940309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.940309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.999944 (E_RNA) where: Base-Base interactions energy: -1258.261 where: short stacking energy: -502.373 Base-Backbone interact. energy: -1.238 local terms energy: -526.500743 where: bonds (distance) C4'-P energy: -103.892 bonds (distance) P-C4' energy: -90.402 flat angles C4'-P-C4' energy: -101.200 flat angles P-C4'-P energy: -84.865 tors. eta vs tors. theta energy: -146.142 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 662 Temperature: 1.000000 Total energy: -1753.316307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.316307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.971529 (E_RNA) where: Base-Base interactions energy: -1238.105 where: short stacking energy: -491.158 Base-Backbone interact. energy: -0.180 local terms energy: -515.686594 where: bonds (distance) C4'-P energy: -97.519 bonds (distance) P-C4' energy: -85.473 flat angles C4'-P-C4' energy: -112.019 flat angles P-C4'-P energy: -78.058 tors. eta vs tors. theta energy: -142.618 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 662 Temperature: 1.050000 Total energy: -1674.548875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.548875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.405739 (E_RNA) where: Base-Base interactions energy: -1138.452 where: short stacking energy: -500.040 Base-Backbone interact. energy: -1.010 local terms energy: -536.943626 where: bonds (distance) C4'-P energy: -106.202 bonds (distance) P-C4' energy: -97.336 flat angles C4'-P-C4' energy: -115.105 flat angles P-C4'-P energy: -76.031 tors. eta vs tors. theta energy: -142.269 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 662 Temperature: 1.100000 Total energy: -1588.458593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.458593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.232098 (E_RNA) where: Base-Base interactions energy: -1147.929 where: short stacking energy: -476.757 Base-Backbone interact. energy: -0.774 local terms energy: -444.529107 where: bonds (distance) C4'-P energy: -85.108 bonds (distance) P-C4' energy: -91.033 flat angles C4'-P-C4' energy: -98.748 flat angles P-C4'-P energy: -58.476 tors. eta vs tors. theta energy: -111.165 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 662 Temperature: 1.150000 Total energy: -1552.259698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.259698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.058794 (E_RNA) where: Base-Base interactions energy: -1105.394 where: short stacking energy: -440.348 Base-Backbone interact. energy: -4.058 local terms energy: -446.607098 where: bonds (distance) C4'-P energy: -74.874 bonds (distance) P-C4' energy: -73.265 flat angles C4'-P-C4' energy: -101.157 flat angles P-C4'-P energy: -70.074 tors. eta vs tors. theta energy: -127.238 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 662 Temperature: 1.200000 Total energy: -1466.106111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.106111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.371565 (E_RNA) where: Base-Base interactions energy: -1021.497 where: short stacking energy: -415.660 Base-Backbone interact. energy: 0.026 local terms energy: -447.900364 where: bonds (distance) C4'-P energy: -82.325 bonds (distance) P-C4' energy: -95.818 flat angles C4'-P-C4' energy: -98.210 flat angles P-C4'-P energy: -67.908 tors. eta vs tors. theta energy: -103.640 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 662 Temperature: 1.250000 Total energy: -1360.909208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.909208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.470455 (E_RNA) where: Base-Base interactions energy: -908.186 where: short stacking energy: -359.060 Base-Backbone interact. energy: 3.164 local terms energy: -458.448445 where: bonds (distance) C4'-P energy: -88.383 bonds (distance) P-C4' energy: -89.901 flat angles C4'-P-C4' energy: -107.175 flat angles P-C4'-P energy: -66.460 tors. eta vs tors. theta energy: -106.530 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 662 Temperature: 1.300000 Total energy: -1346.603053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.603053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.730661 (E_RNA) where: Base-Base interactions energy: -934.790 where: short stacking energy: -348.946 Base-Backbone interact. energy: 0.819 local terms energy: -414.759439 where: bonds (distance) C4'-P energy: -93.613 bonds (distance) P-C4' energy: -82.128 flat angles C4'-P-C4' energy: -101.407 flat angles P-C4'-P energy: -49.555 tors. eta vs tors. theta energy: -88.056 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 662 Temperature: 1.350000 Total energy: -1255.057591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.057591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.747369 (E_RNA) where: Base-Base interactions energy: -897.219 where: short stacking energy: -341.620 Base-Backbone interact. energy: -3.233 local terms energy: -356.295300 where: bonds (distance) C4'-P energy: -65.830 bonds (distance) P-C4' energy: -75.806 flat angles C4'-P-C4' energy: -74.558 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -87.152 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 663 Temperature: 0.900000 Total energy: -1878.708642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.708642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.891434 (E_RNA) where: Base-Base interactions energy: -1321.969 where: short stacking energy: -560.514 Base-Backbone interact. energy: 1.481 local terms energy: -563.404080 where: bonds (distance) C4'-P energy: -109.682 bonds (distance) P-C4' energy: -96.381 flat angles C4'-P-C4' energy: -115.203 flat angles P-C4'-P energy: -75.604 tors. eta vs tors. theta energy: -166.535 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 663 Temperature: 0.950000 Total energy: -1789.794145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.794145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.610005 (E_RNA) where: Base-Base interactions energy: -1242.313 where: short stacking energy: -512.714 Base-Backbone interact. energy: -4.499 local terms energy: -544.798518 where: bonds (distance) C4'-P energy: -101.875 bonds (distance) P-C4' energy: -90.496 flat angles C4'-P-C4' energy: -132.757 flat angles P-C4'-P energy: -75.438 tors. eta vs tors. theta energy: -144.233 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 663 Temperature: 1.000000 Total energy: -1762.008818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.008818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.532102 (E_RNA) where: Base-Base interactions energy: -1230.506 where: short stacking energy: -504.944 Base-Backbone interact. energy: -2.007 local terms energy: -531.018511 where: bonds (distance) C4'-P energy: -99.962 bonds (distance) P-C4' energy: -99.787 flat angles C4'-P-C4' energy: -112.051 flat angles P-C4'-P energy: -67.071 tors. eta vs tors. theta energy: -152.149 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 663 Temperature: 1.050000 Total energy: -1689.664285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.664285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.915224 (E_RNA) where: Base-Base interactions energy: -1181.333 where: short stacking energy: -487.004 Base-Backbone interact. energy: -0.173 local terms energy: -509.409453 where: bonds (distance) C4'-P energy: -94.276 bonds (distance) P-C4' energy: -97.317 flat angles C4'-P-C4' energy: -109.046 flat angles P-C4'-P energy: -65.392 tors. eta vs tors. theta energy: -143.379 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 663 Temperature: 1.100000 Total energy: -1612.499544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.499544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.050718 (E_RNA) where: Base-Base interactions energy: -1146.367 where: short stacking energy: -452.531 Base-Backbone interact. energy: 3.291 local terms energy: -473.974753 where: bonds (distance) C4'-P energy: -102.185 bonds (distance) P-C4' energy: -88.578 flat angles C4'-P-C4' energy: -105.617 flat angles P-C4'-P energy: -56.579 tors. eta vs tors. theta energy: -121.015 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 663 Temperature: 1.150000 Total energy: -1554.404580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.404580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.527155 (E_RNA) where: Base-Base interactions energy: -1111.249 where: short stacking energy: -453.728 Base-Backbone interact. energy: 1.970 local terms energy: -450.247755 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -97.989 flat angles C4'-P-C4' energy: -109.113 flat angles P-C4'-P energy: -61.933 tors. eta vs tors. theta energy: -113.949 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 663 Temperature: 1.200000 Total energy: -1521.142254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.142254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.996769 (E_RNA) where: Base-Base interactions energy: -1068.200 where: short stacking energy: -428.241 Base-Backbone interact. energy: -3.107 local terms energy: -452.690338 where: bonds (distance) C4'-P energy: -71.568 bonds (distance) P-C4' energy: -86.484 flat angles C4'-P-C4' energy: -96.892 flat angles P-C4'-P energy: -69.501 tors. eta vs tors. theta energy: -128.246 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 663 Temperature: 1.250000 Total energy: -1374.189671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.189671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.129219 (E_RNA) where: Base-Base interactions energy: -958.026 where: short stacking energy: -357.610 Base-Backbone interact. energy: -1.947 local terms energy: -416.156369 where: bonds (distance) C4'-P energy: -69.199 bonds (distance) P-C4' energy: -100.559 flat angles C4'-P-C4' energy: -102.327 flat angles P-C4'-P energy: -66.483 tors. eta vs tors. theta energy: -77.588 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 663 Temperature: 1.300000 Total energy: -1337.255426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.255426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.160546 (E_RNA) where: Base-Base interactions energy: -938.944 where: short stacking energy: -359.280 Base-Backbone interact. energy: -1.903 local terms energy: -401.313440 where: bonds (distance) C4'-P energy: -84.387 bonds (distance) P-C4' energy: -85.628 flat angles C4'-P-C4' energy: -96.476 flat angles P-C4'-P energy: -52.814 tors. eta vs tors. theta energy: -82.008 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 663 Temperature: 1.350000 Total energy: -1249.051795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.051795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.121790 (E_RNA) where: Base-Base interactions energy: -884.694 where: short stacking energy: -328.422 Base-Backbone interact. energy: -3.542 local terms energy: -363.885706 where: bonds (distance) C4'-P energy: -75.554 bonds (distance) P-C4' energy: -83.657 flat angles C4'-P-C4' energy: -84.907 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -79.011 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 664 Temperature: 0.900000 Total energy: -1897.408631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.408631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.975382 (E_RNA) where: Base-Base interactions energy: -1340.443 where: short stacking energy: -568.491 Base-Backbone interact. energy: -1.605 local terms energy: -562.927978 where: bonds (distance) C4'-P energy: -92.843 bonds (distance) P-C4' energy: -102.825 flat angles C4'-P-C4' energy: -119.617 flat angles P-C4'-P energy: -78.537 tors. eta vs tors. theta energy: -169.106 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 664 Temperature: 0.950000 Total energy: -1818.431278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.431278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.055855 (E_RNA) where: Base-Base interactions energy: -1280.741 where: short stacking energy: -540.153 Base-Backbone interact. energy: -2.396 local terms energy: -535.918639 where: bonds (distance) C4'-P energy: -98.257 bonds (distance) P-C4' energy: -82.685 flat angles C4'-P-C4' energy: -117.520 flat angles P-C4'-P energy: -78.038 tors. eta vs tors. theta energy: -159.419 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 664 Temperature: 1.000000 Total energy: -1775.404171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.404171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.782303 (E_RNA) where: Base-Base interactions energy: -1223.557 where: short stacking energy: -486.154 Base-Backbone interact. energy: -3.892 local terms energy: -549.333393 where: bonds (distance) C4'-P energy: -103.001 bonds (distance) P-C4' energy: -98.885 flat angles C4'-P-C4' energy: -119.520 flat angles P-C4'-P energy: -79.110 tors. eta vs tors. theta energy: -148.817 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 664 Temperature: 1.050000 Total energy: -1690.151507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.151507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.429924 (E_RNA) where: Base-Base interactions energy: -1172.290 where: short stacking energy: -484.918 Base-Backbone interact. energy: -1.440 local terms energy: -517.699939 where: bonds (distance) C4'-P energy: -94.934 bonds (distance) P-C4' energy: -101.316 flat angles C4'-P-C4' energy: -107.017 flat angles P-C4'-P energy: -78.223 tors. eta vs tors. theta energy: -136.211 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 664 Temperature: 1.100000 Total energy: -1593.513390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.513390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.334961 (E_RNA) where: Base-Base interactions energy: -1113.029 where: short stacking energy: -459.939 Base-Backbone interact. energy: -1.445 local terms energy: -484.860600 where: bonds (distance) C4'-P energy: -97.337 bonds (distance) P-C4' energy: -95.255 flat angles C4'-P-C4' energy: -108.490 flat angles P-C4'-P energy: -65.957 tors. eta vs tors. theta energy: -117.822 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 664 Temperature: 1.150000 Total energy: -1515.144644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.144644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.015500 (E_RNA) where: Base-Base interactions energy: -1054.090 where: short stacking energy: -437.498 Base-Backbone interact. energy: 1.125 local terms energy: -467.051145 where: bonds (distance) C4'-P energy: -100.338 bonds (distance) P-C4' energy: -89.908 flat angles C4'-P-C4' energy: -91.962 flat angles P-C4'-P energy: -64.880 tors. eta vs tors. theta energy: -119.963 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 664 Temperature: 1.200000 Total energy: -1443.598522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.598522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.076689 (E_RNA) where: Base-Base interactions energy: -991.122 where: short stacking energy: -388.747 Base-Backbone interact. energy: -1.141 local terms energy: -453.813669 where: bonds (distance) C4'-P energy: -88.048 bonds (distance) P-C4' energy: -95.738 flat angles C4'-P-C4' energy: -98.721 flat angles P-C4'-P energy: -65.328 tors. eta vs tors. theta energy: -105.978 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 664 Temperature: 1.250000 Total energy: -1378.965465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.965465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.796115 (E_RNA) where: Base-Base interactions energy: -966.635 where: short stacking energy: -384.094 Base-Backbone interact. energy: 2.451 local terms energy: -416.611915 where: bonds (distance) C4'-P energy: -84.782 bonds (distance) P-C4' energy: -96.392 flat angles C4'-P-C4' energy: -82.895 flat angles P-C4'-P energy: -58.226 tors. eta vs tors. theta energy: -94.318 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 664 Temperature: 1.300000 Total energy: -1309.057828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.057828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.696705 (E_RNA) where: Base-Base interactions energy: -905.698 where: short stacking energy: -366.467 Base-Backbone interact. energy: -1.519 local terms energy: -405.479382 where: bonds (distance) C4'-P energy: -87.746 bonds (distance) P-C4' energy: -74.143 flat angles C4'-P-C4' energy: -98.285 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -102.120 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 664 Temperature: 1.350000 Total energy: -1215.709480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.709480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.997576 (E_RNA) where: Base-Base interactions energy: -847.938 where: short stacking energy: -316.345 Base-Backbone interact. energy: 3.051 local terms energy: -376.110328 where: bonds (distance) C4'-P energy: -85.384 bonds (distance) P-C4' energy: -84.169 flat angles C4'-P-C4' energy: -83.514 flat angles P-C4'-P energy: -50.138 tors. eta vs tors. theta energy: -72.906 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 665 Temperature: 0.900000 Total energy: -1868.988786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.988786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.446865 (E_RNA) where: Base-Base interactions energy: -1319.051 where: short stacking energy: -562.641 Base-Backbone interact. energy: 3.002 local terms energy: -559.397737 where: bonds (distance) C4'-P energy: -101.099 bonds (distance) P-C4' energy: -92.811 flat angles C4'-P-C4' energy: -117.013 flat angles P-C4'-P energy: -83.368 tors. eta vs tors. theta energy: -165.107 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 665 Temperature: 0.950000 Total energy: -1782.044999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.044999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.607719 (E_RNA) where: Base-Base interactions energy: -1224.913 where: short stacking energy: -503.824 Base-Backbone interact. energy: -4.546 local terms energy: -554.148242 where: bonds (distance) C4'-P energy: -103.640 bonds (distance) P-C4' energy: -100.838 flat angles C4'-P-C4' energy: -116.727 flat angles P-C4'-P energy: -83.026 tors. eta vs tors. theta energy: -149.917 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 665 Temperature: 1.000000 Total energy: -1765.463425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.463425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.152255 (E_RNA) where: Base-Base interactions energy: -1222.287 where: short stacking energy: -488.048 Base-Backbone interact. energy: -0.633 local terms energy: -544.232143 where: bonds (distance) C4'-P energy: -95.774 bonds (distance) P-C4' energy: -104.787 flat angles C4'-P-C4' energy: -117.544 flat angles P-C4'-P energy: -78.823 tors. eta vs tors. theta energy: -147.304 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 665 Temperature: 1.050000 Total energy: -1691.248386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.248386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.270004 (E_RNA) where: Base-Base interactions energy: -1188.555 where: short stacking energy: -506.393 Base-Backbone interact. energy: -0.142 local terms energy: -504.573431 where: bonds (distance) C4'-P energy: -87.862 bonds (distance) P-C4' energy: -97.993 flat angles C4'-P-C4' energy: -101.203 flat angles P-C4'-P energy: -75.707 tors. eta vs tors. theta energy: -141.809 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 665 Temperature: 1.100000 Total energy: -1637.993956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.993956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.496894 (E_RNA) where: Base-Base interactions energy: -1112.857 where: short stacking energy: -469.868 Base-Backbone interact. energy: -5.056 local terms energy: -524.584312 where: bonds (distance) C4'-P energy: -88.420 bonds (distance) P-C4' energy: -99.513 flat angles C4'-P-C4' energy: -116.809 flat angles P-C4'-P energy: -73.538 tors. eta vs tors. theta energy: -146.305 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 665 Temperature: 1.150000 Total energy: -1551.308847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.308847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.115005 (E_RNA) where: Base-Base interactions energy: -1071.838 where: short stacking energy: -467.701 Base-Backbone interact. energy: -2.151 local terms energy: -481.125831 where: bonds (distance) C4'-P energy: -85.506 bonds (distance) P-C4' energy: -96.353 flat angles C4'-P-C4' energy: -87.567 flat angles P-C4'-P energy: -75.753 tors. eta vs tors. theta energy: -135.947 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 665 Temperature: 1.200000 Total energy: -1464.419236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.419236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.440293 (E_RNA) where: Base-Base interactions energy: -1005.456 where: short stacking energy: -422.808 Base-Backbone interact. energy: 0.920 local terms energy: -464.903945 where: bonds (distance) C4'-P energy: -68.083 bonds (distance) P-C4' energy: -97.440 flat angles C4'-P-C4' energy: -114.229 flat angles P-C4'-P energy: -58.392 tors. eta vs tors. theta energy: -126.760 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 665 Temperature: 1.250000 Total energy: -1353.936270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.936270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.282529 (E_RNA) where: Base-Base interactions energy: -978.342 where: short stacking energy: -388.862 Base-Backbone interact. energy: 3.526 local terms energy: -380.465789 where: bonds (distance) C4'-P energy: -74.999 bonds (distance) P-C4' energy: -70.753 flat angles C4'-P-C4' energy: -94.997 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -89.705 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 665 Temperature: 1.300000 Total energy: -1313.102167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.102167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.892461 (E_RNA) where: Base-Base interactions energy: -923.400 where: short stacking energy: -363.791 Base-Backbone interact. energy: -1.424 local terms energy: -392.068063 where: bonds (distance) C4'-P energy: -84.558 bonds (distance) P-C4' energy: -87.221 flat angles C4'-P-C4' energy: -95.553 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -90.688 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 665 Temperature: 1.350000 Total energy: -1277.262617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.262617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.246573 (E_RNA) where: Base-Base interactions energy: -875.437 where: short stacking energy: -338.962 Base-Backbone interact. energy: 6.469 local terms energy: -412.278099 where: bonds (distance) C4'-P energy: -94.271 bonds (distance) P-C4' energy: -90.488 flat angles C4'-P-C4' energy: -86.832 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -86.528 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 666 Temperature: 0.900000 Total energy: -1895.474026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.474026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.563066 (E_RNA) where: Base-Base interactions energy: -1324.313 where: short stacking energy: -578.701 Base-Backbone interact. energy: -1.364 local terms energy: -575.885573 where: bonds (distance) C4'-P energy: -104.550 bonds (distance) P-C4' energy: -112.031 flat angles C4'-P-C4' energy: -104.638 flat angles P-C4'-P energy: -84.609 tors. eta vs tors. theta energy: -170.058 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 666 Temperature: 0.950000 Total energy: -1770.384320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.384320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.252308 (E_RNA) where: Base-Base interactions energy: -1227.458 where: short stacking energy: -516.612 Base-Backbone interact. energy: -1.147 local terms energy: -542.647105 where: bonds (distance) C4'-P energy: -94.194 bonds (distance) P-C4' energy: -94.474 flat angles C4'-P-C4' energy: -119.514 flat angles P-C4'-P energy: -87.301 tors. eta vs tors. theta energy: -147.163 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 666 Temperature: 1.000000 Total energy: -1758.669065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.669065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.122993 (E_RNA) where: Base-Base interactions energy: -1221.136 where: short stacking energy: -506.839 Base-Backbone interact. energy: -1.181 local terms energy: -537.806551 where: bonds (distance) C4'-P energy: -92.018 bonds (distance) P-C4' energy: -92.680 flat angles C4'-P-C4' energy: -115.891 flat angles P-C4'-P energy: -93.937 tors. eta vs tors. theta energy: -143.281 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 666 Temperature: 1.050000 Total energy: -1716.812051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.812051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.719983 (E_RNA) where: Base-Base interactions energy: -1187.063 where: short stacking energy: -505.169 Base-Backbone interact. energy: -2.908 local terms energy: -527.749671 where: bonds (distance) C4'-P energy: -101.262 bonds (distance) P-C4' energy: -93.028 flat angles C4'-P-C4' energy: -111.289 flat angles P-C4'-P energy: -76.215 tors. eta vs tors. theta energy: -145.955 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 666 Temperature: 1.100000 Total energy: -1589.635037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.635037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.175597 (E_RNA) where: Base-Base interactions energy: -1117.834 where: short stacking energy: -468.343 Base-Backbone interact. energy: 3.714 local terms energy: -478.055772 where: bonds (distance) C4'-P energy: -84.173 bonds (distance) P-C4' energy: -95.831 flat angles C4'-P-C4' energy: -97.725 flat angles P-C4'-P energy: -59.525 tors. eta vs tors. theta energy: -140.801 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 666 Temperature: 1.150000 Total energy: -1568.252542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.252542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.755556 (E_RNA) where: Base-Base interactions energy: -1082.536 where: short stacking energy: -447.700 Base-Backbone interact. energy: -1.442 local terms energy: -487.777585 where: bonds (distance) C4'-P energy: -93.341 bonds (distance) P-C4' energy: -98.933 flat angles C4'-P-C4' energy: -97.849 flat angles P-C4'-P energy: -68.827 tors. eta vs tors. theta energy: -128.827 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 666 Temperature: 1.200000 Total energy: -1477.793633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.793633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.636754 (E_RNA) where: Base-Base interactions energy: -1037.982 where: short stacking energy: -407.066 Base-Backbone interact. energy: 0.545 local terms energy: -445.199460 where: bonds (distance) C4'-P energy: -87.954 bonds (distance) P-C4' energy: -84.381 flat angles C4'-P-C4' energy: -100.503 flat angles P-C4'-P energy: -58.314 tors. eta vs tors. theta energy: -114.048 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 666 Temperature: 1.250000 Total energy: -1391.440686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.440686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.225765 (E_RNA) where: Base-Base interactions energy: -973.441 where: short stacking energy: -394.129 Base-Backbone interact. energy: -2.836 local terms energy: -416.948675 where: bonds (distance) C4'-P energy: -84.424 bonds (distance) P-C4' energy: -87.474 flat angles C4'-P-C4' energy: -83.879 flat angles P-C4'-P energy: -56.034 tors. eta vs tors. theta energy: -105.138 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 666 Temperature: 1.300000 Total energy: -1316.829899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.829899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.008896 (E_RNA) where: Base-Base interactions energy: -919.504 where: short stacking energy: -363.886 Base-Backbone interact. energy: 10.518 local terms energy: -417.022833 where: bonds (distance) C4'-P energy: -74.911 bonds (distance) P-C4' energy: -83.303 flat angles C4'-P-C4' energy: -91.017 flat angles P-C4'-P energy: -57.476 tors. eta vs tors. theta energy: -110.316 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 666 Temperature: 1.350000 Total energy: -1271.848560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.848560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.280327 (E_RNA) where: Base-Base interactions energy: -905.844 where: short stacking energy: -356.547 Base-Backbone interact. energy: 1.701 local terms energy: -370.137145 where: bonds (distance) C4'-P energy: -76.490 bonds (distance) P-C4' energy: -61.704 flat angles C4'-P-C4' energy: -96.942 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -90.587 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 667 Temperature: 0.900000 Total energy: -1867.084880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.084880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.458155 (E_RNA) where: Base-Base interactions energy: -1303.492 where: short stacking energy: -563.695 Base-Backbone interact. energy: 0.163 local terms energy: -571.129148 where: bonds (distance) C4'-P energy: -96.969 bonds (distance) P-C4' energy: -103.110 flat angles C4'-P-C4' energy: -118.863 flat angles P-C4'-P energy: -85.093 tors. eta vs tors. theta energy: -167.095 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 667 Temperature: 0.950000 Total energy: -1785.850629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.850629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.794114 (E_RNA) where: Base-Base interactions energy: -1247.708 where: short stacking energy: -554.066 Base-Backbone interact. energy: -0.491 local terms energy: -539.594469 where: bonds (distance) C4'-P energy: -99.452 bonds (distance) P-C4' energy: -88.805 flat angles C4'-P-C4' energy: -116.007 flat angles P-C4'-P energy: -79.694 tors. eta vs tors. theta energy: -155.636 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 667 Temperature: 1.000000 Total energy: -1730.685767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.685767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.964815 (E_RNA) where: Base-Base interactions energy: -1212.085 where: short stacking energy: -519.631 Base-Backbone interact. energy: -3.614 local terms energy: -516.266266 where: bonds (distance) C4'-P energy: -90.525 bonds (distance) P-C4' energy: -101.036 flat angles C4'-P-C4' energy: -114.853 flat angles P-C4'-P energy: -65.265 tors. eta vs tors. theta energy: -144.587 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 667 Temperature: 1.050000 Total energy: -1688.413502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.413502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.267064 (E_RNA) where: Base-Base interactions energy: -1170.855 where: short stacking energy: -489.548 Base-Backbone interact. energy: -2.534 local terms energy: -515.877827 where: bonds (distance) C4'-P energy: -97.695 bonds (distance) P-C4' energy: -96.325 flat angles C4'-P-C4' energy: -101.775 flat angles P-C4'-P energy: -74.257 tors. eta vs tors. theta energy: -145.826 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 667 Temperature: 1.100000 Total energy: -1613.586701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.586701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.548825 (E_RNA) where: Base-Base interactions energy: -1111.508 where: short stacking energy: -469.818 Base-Backbone interact. energy: 3.401 local terms energy: -509.441138 where: bonds (distance) C4'-P energy: -99.616 bonds (distance) P-C4' energy: -81.113 flat angles C4'-P-C4' energy: -108.487 flat angles P-C4'-P energy: -78.624 tors. eta vs tors. theta energy: -141.601 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 667 Temperature: 1.150000 Total energy: -1566.069707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.069707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.782109 (E_RNA) where: Base-Base interactions energy: -1082.282 where: short stacking energy: -450.725 Base-Backbone interact. energy: -3.282 local terms energy: -486.217883 where: bonds (distance) C4'-P energy: -85.848 bonds (distance) P-C4' energy: -101.446 flat angles C4'-P-C4' energy: -103.343 flat angles P-C4'-P energy: -70.454 tors. eta vs tors. theta energy: -125.127 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 667 Temperature: 1.200000 Total energy: -1466.833516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.833516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.513440 (E_RNA) where: Base-Base interactions energy: -995.807 where: short stacking energy: -406.925 Base-Backbone interact. energy: 6.057 local terms energy: -481.764105 where: bonds (distance) C4'-P energy: -100.761 bonds (distance) P-C4' energy: -92.154 flat angles C4'-P-C4' energy: -100.802 flat angles P-C4'-P energy: -70.849 tors. eta vs tors. theta energy: -117.198 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 667 Temperature: 1.250000 Total energy: -1391.909379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.909379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.109767 (E_RNA) where: Base-Base interactions energy: -954.214 where: short stacking energy: -388.174 Base-Backbone interact. energy: -0.612 local terms energy: -441.283135 where: bonds (distance) C4'-P energy: -86.184 bonds (distance) P-C4' energy: -86.908 flat angles C4'-P-C4' energy: -98.306 flat angles P-C4'-P energy: -65.273 tors. eta vs tors. theta energy: -104.611 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 667 Temperature: 1.300000 Total energy: -1333.159748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.159748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.725773 (E_RNA) where: Base-Base interactions energy: -926.183 where: short stacking energy: -363.588 Base-Backbone interact. energy: -1.283 local terms energy: -412.259892 where: bonds (distance) C4'-P energy: -73.145 bonds (distance) P-C4' energy: -89.906 flat angles C4'-P-C4' energy: -90.012 flat angles P-C4'-P energy: -63.568 tors. eta vs tors. theta energy: -95.629 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 667 Temperature: 1.350000 Total energy: -1271.244278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.244278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.887374 (E_RNA) where: Base-Base interactions energy: -923.055 where: short stacking energy: -347.040 Base-Backbone interact. energy: -3.761 local terms energy: -350.071569 where: bonds (distance) C4'-P energy: -61.622 bonds (distance) P-C4' energy: -82.760 flat angles C4'-P-C4' energy: -81.053 flat angles P-C4'-P energy: -56.034 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 668 Temperature: 0.900000 Total energy: -1894.242068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.242068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.343595 (E_RNA) where: Base-Base interactions energy: -1320.407 where: short stacking energy: -581.934 Base-Backbone interact. energy: -0.475 local terms energy: -580.462008 where: bonds (distance) C4'-P energy: -99.724 bonds (distance) P-C4' energy: -104.196 flat angles C4'-P-C4' energy: -116.385 flat angles P-C4'-P energy: -89.980 tors. eta vs tors. theta energy: -170.177 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 668 Temperature: 0.950000 Total energy: -1780.611219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.611219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.360660 (E_RNA) where: Base-Base interactions energy: -1231.120 where: short stacking energy: -535.245 Base-Backbone interact. energy: -1.956 local terms energy: -549.284014 where: bonds (distance) C4'-P energy: -108.210 bonds (distance) P-C4' energy: -99.093 flat angles C4'-P-C4' energy: -104.781 flat angles P-C4'-P energy: -75.556 tors. eta vs tors. theta energy: -161.643 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 668 Temperature: 1.000000 Total energy: -1739.267621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.267621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.725299 (E_RNA) where: Base-Base interactions energy: -1214.433 where: short stacking energy: -529.129 Base-Backbone interact. energy: -0.165 local terms energy: -526.127631 where: bonds (distance) C4'-P energy: -93.687 bonds (distance) P-C4' energy: -100.594 flat angles C4'-P-C4' energy: -112.667 flat angles P-C4'-P energy: -62.289 tors. eta vs tors. theta energy: -156.890 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 668 Temperature: 1.050000 Total energy: -1709.952392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.952392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.200665 (E_RNA) where: Base-Base interactions energy: -1195.308 where: short stacking energy: -495.219 Base-Backbone interact. energy: 3.187 local terms energy: -519.080493 where: bonds (distance) C4'-P energy: -92.903 bonds (distance) P-C4' energy: -98.553 flat angles C4'-P-C4' energy: -117.123 flat angles P-C4'-P energy: -79.008 tors. eta vs tors. theta energy: -131.493 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 668 Temperature: 1.100000 Total energy: -1654.980346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.980346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.373390 (E_RNA) where: Base-Base interactions energy: -1166.252 where: short stacking energy: -473.456 Base-Backbone interact. energy: -2.555 local terms energy: -490.566199 where: bonds (distance) C4'-P energy: -95.006 bonds (distance) P-C4' energy: -100.879 flat angles C4'-P-C4' energy: -99.424 flat angles P-C4'-P energy: -61.352 tors. eta vs tors. theta energy: -133.905 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 668 Temperature: 1.150000 Total energy: -1570.033006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.033006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.838806 (E_RNA) where: Base-Base interactions energy: -1066.899 where: short stacking energy: -443.817 Base-Backbone interact. energy: -3.219 local terms energy: -502.720449 where: bonds (distance) C4'-P energy: -86.382 bonds (distance) P-C4' energy: -100.499 flat angles C4'-P-C4' energy: -115.817 flat angles P-C4'-P energy: -64.548 tors. eta vs tors. theta energy: -135.474 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 668 Temperature: 1.200000 Total energy: -1432.350904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.350904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.384297 (E_RNA) where: Base-Base interactions energy: -994.147 where: short stacking energy: -416.910 Base-Backbone interact. energy: 1.285 local terms energy: -440.521991 where: bonds (distance) C4'-P energy: -86.347 bonds (distance) P-C4' energy: -83.733 flat angles C4'-P-C4' energy: -98.137 flat angles P-C4'-P energy: -66.874 tors. eta vs tors. theta energy: -105.430 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 668 Temperature: 1.250000 Total energy: -1447.576561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.576561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.432047 (E_RNA) where: Base-Base interactions energy: -999.816 where: short stacking energy: -425.536 Base-Backbone interact. energy: -1.013 local terms energy: -455.602805 where: bonds (distance) C4'-P energy: -85.706 bonds (distance) P-C4' energy: -94.975 flat angles C4'-P-C4' energy: -88.860 flat angles P-C4'-P energy: -75.563 tors. eta vs tors. theta energy: -110.498 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 668 Temperature: 1.300000 Total energy: -1293.585502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.585502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.029802 (E_RNA) where: Base-Base interactions energy: -918.804 where: short stacking energy: -384.675 Base-Backbone interact. energy: -3.016 local terms energy: -375.209918 where: bonds (distance) C4'-P energy: -80.719 bonds (distance) P-C4' energy: -75.991 flat angles C4'-P-C4' energy: -80.554 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -91.238 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 668 Temperature: 1.350000 Total energy: -1284.537066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.537066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.806617 (E_RNA) where: Base-Base interactions energy: -869.629 where: short stacking energy: -358.572 Base-Backbone interact. energy: 0.310 local terms energy: -418.487399 where: bonds (distance) C4'-P energy: -71.112 bonds (distance) P-C4' energy: -83.022 flat angles C4'-P-C4' energy: -105.744 flat angles P-C4'-P energy: -60.896 tors. eta vs tors. theta energy: -97.714 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 669 Temperature: 0.900000 Total energy: -1885.992008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.992008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.126490 (E_RNA) where: Base-Base interactions energy: -1313.523 where: short stacking energy: -573.550 Base-Backbone interact. energy: 0.307 local terms energy: -578.911197 where: bonds (distance) C4'-P energy: -98.978 bonds (distance) P-C4' energy: -102.088 flat angles C4'-P-C4' energy: -124.228 flat angles P-C4'-P energy: -82.922 tors. eta vs tors. theta energy: -170.694 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 669 Temperature: 0.950000 Total energy: -1786.096452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.096452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.068547 (E_RNA) where: Base-Base interactions energy: -1218.839 where: short stacking energy: -524.943 Base-Backbone interact. energy: -3.330 local terms energy: -565.899155 where: bonds (distance) C4'-P energy: -111.863 bonds (distance) P-C4' energy: -100.349 flat angles C4'-P-C4' energy: -120.647 flat angles P-C4'-P energy: -72.651 tors. eta vs tors. theta energy: -160.389 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 669 Temperature: 1.000000 Total energy: -1755.186725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.186725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.025328 (E_RNA) where: Base-Base interactions energy: -1225.754 where: short stacking energy: -498.997 Base-Backbone interact. energy: -4.581 local terms energy: -526.690952 where: bonds (distance) C4'-P energy: -94.552 bonds (distance) P-C4' energy: -95.024 flat angles C4'-P-C4' energy: -109.976 flat angles P-C4'-P energy: -73.734 tors. eta vs tors. theta energy: -153.406 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 669 Temperature: 1.050000 Total energy: -1690.979177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.979177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.765192 (E_RNA) where: Base-Base interactions energy: -1184.858 where: short stacking energy: -488.033 Base-Backbone interact. energy: 1.360 local terms energy: -509.266666 where: bonds (distance) C4'-P energy: -89.244 bonds (distance) P-C4' energy: -88.497 flat angles C4'-P-C4' energy: -114.266 flat angles P-C4'-P energy: -85.348 tors. eta vs tors. theta energy: -131.912 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 669 Temperature: 1.100000 Total energy: -1660.046046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.046046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.767693 (E_RNA) where: Base-Base interactions energy: -1126.531 where: short stacking energy: -470.214 Base-Backbone interact. energy: -0.438 local terms energy: -535.798474 where: bonds (distance) C4'-P energy: -93.996 bonds (distance) P-C4' energy: -99.449 flat angles C4'-P-C4' energy: -116.776 flat angles P-C4'-P energy: -85.073 tors. eta vs tors. theta energy: -140.504 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 669 Temperature: 1.150000 Total energy: -1519.206930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.206930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.414864 (E_RNA) where: Base-Base interactions energy: -1067.165 where: short stacking energy: -452.397 Base-Backbone interact. energy: 4.771 local terms energy: -461.020712 where: bonds (distance) C4'-P energy: -68.091 bonds (distance) P-C4' energy: -88.616 flat angles C4'-P-C4' energy: -103.678 flat angles P-C4'-P energy: -64.748 tors. eta vs tors. theta energy: -135.887 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 669 Temperature: 1.200000 Total energy: -1384.588456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.588456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.334654 (E_RNA) where: Base-Base interactions energy: -960.852 where: short stacking energy: -368.628 Base-Backbone interact. energy: -1.667 local terms energy: -424.814724 where: bonds (distance) C4'-P energy: -88.958 bonds (distance) P-C4' energy: -80.543 flat angles C4'-P-C4' energy: -102.229 flat angles P-C4'-P energy: -57.474 tors. eta vs tors. theta energy: -95.611 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 669 Temperature: 1.250000 Total energy: -1427.802456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.802456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.431086 (E_RNA) where: Base-Base interactions energy: -1004.631 where: short stacking energy: -410.521 Base-Backbone interact. energy: 0.068 local terms energy: -435.868578 where: bonds (distance) C4'-P energy: -90.830 bonds (distance) P-C4' energy: -81.558 flat angles C4'-P-C4' energy: -88.387 flat angles P-C4'-P energy: -60.514 tors. eta vs tors. theta energy: -114.579 Dist. restrs. and SS energy: 12.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 669 Temperature: 1.300000 Total energy: -1284.250912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.250912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.381944 (E_RNA) where: Base-Base interactions energy: -896.685 where: short stacking energy: -337.192 Base-Backbone interact. energy: -2.976 local terms energy: -387.720357 where: bonds (distance) C4'-P energy: -67.461 bonds (distance) P-C4' energy: -91.959 flat angles C4'-P-C4' energy: -88.627 flat angles P-C4'-P energy: -59.064 tors. eta vs tors. theta energy: -80.610 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 669 Temperature: 1.350000 Total energy: -1243.346598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.346598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.640115 (E_RNA) where: Base-Base interactions energy: -866.770 where: short stacking energy: -338.029 Base-Backbone interact. energy: 1.124 local terms energy: -381.993764 where: bonds (distance) C4'-P energy: -72.572 bonds (distance) P-C4' energy: -96.031 flat angles C4'-P-C4' energy: -92.115 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -79.329 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 670 Temperature: 0.900000 Total energy: -1864.235975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.235975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.923474 (E_RNA) where: Base-Base interactions energy: -1297.128 where: short stacking energy: -559.955 Base-Backbone interact. energy: -1.365 local terms energy: -572.429963 where: bonds (distance) C4'-P energy: -108.936 bonds (distance) P-C4' energy: -96.867 flat angles C4'-P-C4' energy: -119.640 flat angles P-C4'-P energy: -71.236 tors. eta vs tors. theta energy: -175.751 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 670 Temperature: 0.950000 Total energy: -1796.457890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.457890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.894457 (E_RNA) where: Base-Base interactions energy: -1231.627 where: short stacking energy: -528.040 Base-Backbone interact. energy: -1.321 local terms energy: -564.945578 where: bonds (distance) C4'-P energy: -103.262 bonds (distance) P-C4' energy: -110.448 flat angles C4'-P-C4' energy: -116.488 flat angles P-C4'-P energy: -83.248 tors. eta vs tors. theta energy: -151.499 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 670 Temperature: 1.000000 Total energy: -1761.076305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.076305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.866223 (E_RNA) where: Base-Base interactions energy: -1242.210 where: short stacking energy: -515.733 Base-Backbone interact. energy: 3.542 local terms energy: -524.198566 where: bonds (distance) C4'-P energy: -106.102 bonds (distance) P-C4' energy: -81.030 flat angles C4'-P-C4' energy: -108.943 flat angles P-C4'-P energy: -71.954 tors. eta vs tors. theta energy: -156.169 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 670 Temperature: 1.050000 Total energy: -1714.598371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.598371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.751650 (E_RNA) where: Base-Base interactions energy: -1200.671 where: short stacking energy: -516.828 Base-Backbone interact. energy: -3.323 local terms energy: -511.758072 where: bonds (distance) C4'-P energy: -77.364 bonds (distance) P-C4' energy: -99.043 flat angles C4'-P-C4' energy: -109.872 flat angles P-C4'-P energy: -76.112 tors. eta vs tors. theta energy: -149.367 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 670 Temperature: 1.100000 Total energy: -1625.655191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.655191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.132233 (E_RNA) where: Base-Base interactions energy: -1129.131 where: short stacking energy: -473.516 Base-Backbone interact. energy: 1.520 local terms energy: -501.520941 where: bonds (distance) C4'-P energy: -86.426 bonds (distance) P-C4' energy: -95.456 flat angles C4'-P-C4' energy: -105.909 flat angles P-C4'-P energy: -67.315 tors. eta vs tors. theta energy: -146.415 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 670 Temperature: 1.150000 Total energy: -1560.179443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.179443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.388955 (E_RNA) where: Base-Base interactions energy: -1080.610 where: short stacking energy: -454.581 Base-Backbone interact. energy: -0.042 local terms energy: -481.737911 where: bonds (distance) C4'-P energy: -92.126 bonds (distance) P-C4' energy: -74.626 flat angles C4'-P-C4' energy: -108.361 flat angles P-C4'-P energy: -67.454 tors. eta vs tors. theta energy: -139.170 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 670 Temperature: 1.200000 Total energy: -1482.862436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.862436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.871230 (E_RNA) where: Base-Base interactions energy: -1045.075 where: short stacking energy: -414.975 Base-Backbone interact. energy: -1.188 local terms energy: -443.607926 where: bonds (distance) C4'-P energy: -83.987 bonds (distance) P-C4' energy: -76.897 flat angles C4'-P-C4' energy: -105.101 flat angles P-C4'-P energy: -54.835 tors. eta vs tors. theta energy: -122.788 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 670 Temperature: 1.250000 Total energy: -1389.178938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.178938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.699299 (E_RNA) where: Base-Base interactions energy: -968.167 where: short stacking energy: -394.806 Base-Backbone interact. energy: 0.745 local terms energy: -431.277754 where: bonds (distance) C4'-P energy: -88.062 bonds (distance) P-C4' energy: -90.128 flat angles C4'-P-C4' energy: -102.456 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -105.739 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 670 Temperature: 1.300000 Total energy: -1301.944297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.944297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.342379 (E_RNA) where: Base-Base interactions energy: -896.617 where: short stacking energy: -353.254 Base-Backbone interact. energy: 1.502 local terms energy: -409.226980 where: bonds (distance) C4'-P energy: -62.564 bonds (distance) P-C4' energy: -85.352 flat angles C4'-P-C4' energy: -102.592 flat angles P-C4'-P energy: -55.993 tors. eta vs tors. theta energy: -102.726 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 670 Temperature: 1.350000 Total energy: -1285.038901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.038901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.195893 (E_RNA) where: Base-Base interactions energy: -906.344 where: short stacking energy: -370.129 Base-Backbone interact. energy: -0.029 local terms energy: -381.823000 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -80.303 flat angles C4'-P-C4' energy: -88.528 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -100.734 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 671 Temperature: 0.900000 Total energy: -1893.309192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.309192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.692562 (E_RNA) where: Base-Base interactions energy: -1318.298 where: short stacking energy: -563.001 Base-Backbone interact. energy: -1.364 local terms energy: -580.030715 where: bonds (distance) C4'-P energy: -102.936 bonds (distance) P-C4' energy: -98.022 flat angles C4'-P-C4' energy: -125.389 flat angles P-C4'-P energy: -80.564 tors. eta vs tors. theta energy: -173.120 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 671 Temperature: 0.950000 Total energy: -1778.407039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.407039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.777696 (E_RNA) where: Base-Base interactions energy: -1237.218 where: short stacking energy: -541.676 Base-Backbone interact. energy: -2.029 local terms energy: -540.530576 where: bonds (distance) C4'-P energy: -90.110 bonds (distance) P-C4' energy: -105.530 flat angles C4'-P-C4' energy: -115.977 flat angles P-C4'-P energy: -78.167 tors. eta vs tors. theta energy: -150.747 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 671 Temperature: 1.000000 Total energy: -1744.646656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.646656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.902433 (E_RNA) where: Base-Base interactions energy: -1203.946 where: short stacking energy: -493.204 Base-Backbone interact. energy: -1.829 local terms energy: -540.127470 where: bonds (distance) C4'-P energy: -101.024 bonds (distance) P-C4' energy: -107.423 flat angles C4'-P-C4' energy: -106.993 flat angles P-C4'-P energy: -63.224 tors. eta vs tors. theta energy: -161.464 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 671 Temperature: 1.050000 Total energy: -1720.467613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.467613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.428878 (E_RNA) where: Base-Base interactions energy: -1186.649 where: short stacking energy: -514.633 Base-Backbone interact. energy: -3.403 local terms energy: -531.377393 where: bonds (distance) C4'-P energy: -99.985 bonds (distance) P-C4' energy: -98.289 flat angles C4'-P-C4' energy: -114.164 flat angles P-C4'-P energy: -66.257 tors. eta vs tors. theta energy: -152.682 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 671 Temperature: 1.100000 Total energy: -1638.295214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.295214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.652191 (E_RNA) where: Base-Base interactions energy: -1153.888 where: short stacking energy: -472.281 Base-Backbone interact. energy: -1.060 local terms energy: -487.703802 where: bonds (distance) C4'-P energy: -90.533 bonds (distance) P-C4' energy: -88.557 flat angles C4'-P-C4' energy: -110.995 flat angles P-C4'-P energy: -67.249 tors. eta vs tors. theta energy: -130.370 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 671 Temperature: 1.150000 Total energy: -1570.709250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.709250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.365754 (E_RNA) where: Base-Base interactions energy: -1112.906 where: short stacking energy: -449.325 Base-Backbone interact. energy: -3.490 local terms energy: -458.969731 where: bonds (distance) C4'-P energy: -76.328 bonds (distance) P-C4' energy: -78.814 flat angles C4'-P-C4' energy: -102.885 flat angles P-C4'-P energy: -69.887 tors. eta vs tors. theta energy: -131.056 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 671 Temperature: 1.200000 Total energy: -1505.464803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.464803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.816620 (E_RNA) where: Base-Base interactions energy: -1070.877 where: short stacking energy: -419.517 Base-Backbone interact. energy: 0.705 local terms energy: -446.645016 where: bonds (distance) C4'-P energy: -76.621 bonds (distance) P-C4' energy: -91.197 flat angles C4'-P-C4' energy: -99.514 flat angles P-C4'-P energy: -62.175 tors. eta vs tors. theta energy: -117.138 Dist. restrs. and SS energy: 11.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 671 Temperature: 1.250000 Total energy: -1373.019307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.019307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.132917 (E_RNA) where: Base-Base interactions energy: -945.002 where: short stacking energy: -403.905 Base-Backbone interact. energy: -0.357 local terms energy: -431.773634 where: bonds (distance) C4'-P energy: -80.346 bonds (distance) P-C4' energy: -81.571 flat angles C4'-P-C4' energy: -100.688 flat angles P-C4'-P energy: -59.414 tors. eta vs tors. theta energy: -109.755 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 671 Temperature: 1.300000 Total energy: -1292.786213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.786213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.199521 (E_RNA) where: Base-Base interactions energy: -884.772 where: short stacking energy: -357.073 Base-Backbone interact. energy: -0.731 local terms energy: -409.696306 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -92.302 flat angles C4'-P-C4' energy: -92.110 flat angles P-C4'-P energy: -75.306 tors. eta vs tors. theta energy: -87.964 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 671 Temperature: 1.350000 Total energy: -1248.664874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.664874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.150776 (E_RNA) where: Base-Base interactions energy: -878.605 where: short stacking energy: -360.281 Base-Backbone interact. energy: 4.671 local terms energy: -379.216343 where: bonds (distance) C4'-P energy: -69.887 bonds (distance) P-C4' energy: -75.245 flat angles C4'-P-C4' energy: -92.768 flat angles P-C4'-P energy: -54.311 tors. eta vs tors. theta energy: -87.005 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 672 Temperature: 0.900000 Total energy: -1888.933175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.933175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.344358 (E_RNA) where: Base-Base interactions energy: -1327.173 where: short stacking energy: -554.357 Base-Backbone interact. energy: -1.496 local terms energy: -566.675678 where: bonds (distance) C4'-P energy: -96.677 bonds (distance) P-C4' energy: -102.337 flat angles C4'-P-C4' energy: -111.823 flat angles P-C4'-P energy: -87.407 tors. eta vs tors. theta energy: -168.433 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 672 Temperature: 0.950000 Total energy: -1757.602925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.602925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.833888 (E_RNA) where: Base-Base interactions energy: -1205.898 where: short stacking energy: -509.382 Base-Backbone interact. energy: 1.233 local terms energy: -554.168800 where: bonds (distance) C4'-P energy: -104.593 bonds (distance) P-C4' energy: -106.549 flat angles C4'-P-C4' energy: -113.703 flat angles P-C4'-P energy: -77.286 tors. eta vs tors. theta energy: -152.038 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 672 Temperature: 1.000000 Total energy: -1741.786417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.786417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.540723 (E_RNA) where: Base-Base interactions energy: -1188.774 where: short stacking energy: -504.839 Base-Backbone interact. energy: -1.590 local terms energy: -552.176060 where: bonds (distance) C4'-P energy: -103.586 bonds (distance) P-C4' energy: -100.486 flat angles C4'-P-C4' energy: -115.772 flat angles P-C4'-P energy: -79.089 tors. eta vs tors. theta energy: -153.242 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 672 Temperature: 1.050000 Total energy: -1683.346264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.346264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.651417 (E_RNA) where: Base-Base interactions energy: -1169.357 where: short stacking energy: -455.750 Base-Backbone interact. energy: -1.427 local terms energy: -513.866618 where: bonds (distance) C4'-P energy: -109.442 bonds (distance) P-C4' energy: -102.882 flat angles C4'-P-C4' energy: -104.701 flat angles P-C4'-P energy: -65.821 tors. eta vs tors. theta energy: -131.021 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 672 Temperature: 1.100000 Total energy: -1598.076293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.076293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.522752 (E_RNA) where: Base-Base interactions energy: -1110.075 where: short stacking energy: -444.748 Base-Backbone interact. energy: -2.865 local terms energy: -492.582974 where: bonds (distance) C4'-P energy: -83.821 bonds (distance) P-C4' energy: -90.139 flat angles C4'-P-C4' energy: -108.556 flat angles P-C4'-P energy: -72.409 tors. eta vs tors. theta energy: -137.658 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 672 Temperature: 1.150000 Total energy: -1521.547889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.547889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.175662 (E_RNA) where: Base-Base interactions energy: -1061.547 where: short stacking energy: -409.992 Base-Backbone interact. energy: -1.148 local terms energy: -461.480958 where: bonds (distance) C4'-P energy: -96.105 bonds (distance) P-C4' energy: -101.355 flat angles C4'-P-C4' energy: -88.612 flat angles P-C4'-P energy: -63.485 tors. eta vs tors. theta energy: -111.923 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 672 Temperature: 1.200000 Total energy: -1471.374669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.374669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.864244 (E_RNA) where: Base-Base interactions energy: -1032.770 where: short stacking energy: -396.061 Base-Backbone interact. energy: 3.954 local terms energy: -448.048271 where: bonds (distance) C4'-P energy: -92.696 bonds (distance) P-C4' energy: -93.783 flat angles C4'-P-C4' energy: -103.770 flat angles P-C4'-P energy: -58.055 tors. eta vs tors. theta energy: -99.745 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 672 Temperature: 1.250000 Total energy: -1371.062873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.062873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.990498 (E_RNA) where: Base-Base interactions energy: -949.499 where: short stacking energy: -397.782 Base-Backbone interact. energy: -0.511 local terms energy: -423.980210 where: bonds (distance) C4'-P energy: -85.862 bonds (distance) P-C4' energy: -80.129 flat angles C4'-P-C4' energy: -106.478 flat angles P-C4'-P energy: -48.992 tors. eta vs tors. theta energy: -102.518 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 672 Temperature: 1.300000 Total energy: -1265.064720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.064720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.387209 (E_RNA) where: Base-Base interactions energy: -884.086 where: short stacking energy: -346.990 Base-Backbone interact. energy: -0.084 local terms energy: -390.217391 where: bonds (distance) C4'-P energy: -80.177 bonds (distance) P-C4' energy: -84.193 flat angles C4'-P-C4' energy: -89.643 flat angles P-C4'-P energy: -55.250 tors. eta vs tors. theta energy: -80.954 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 672 Temperature: 1.350000 Total energy: -1285.598491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.598491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.957311 (E_RNA) where: Base-Base interactions energy: -896.154 where: short stacking energy: -368.702 Base-Backbone interact. energy: -1.385 local terms energy: -393.418122 where: bonds (distance) C4'-P energy: -63.105 bonds (distance) P-C4' energy: -78.846 flat angles C4'-P-C4' energy: -91.001 flat angles P-C4'-P energy: -67.316 tors. eta vs tors. theta energy: -93.150 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 673 Temperature: 0.900000 Total energy: -1890.488618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.488618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.725769 (E_RNA) where: Base-Base interactions energy: -1303.394 where: short stacking energy: -543.746 Base-Backbone interact. energy: 4.770 local terms energy: -598.102161 where: bonds (distance) C4'-P energy: -107.343 bonds (distance) P-C4' energy: -115.223 flat angles C4'-P-C4' energy: -119.474 flat angles P-C4'-P energy: -80.690 tors. eta vs tors. theta energy: -175.372 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 673 Temperature: 0.950000 Total energy: -1785.259275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.259275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.864817 (E_RNA) where: Base-Base interactions energy: -1228.068 where: short stacking energy: -524.683 Base-Backbone interact. energy: -1.415 local terms energy: -557.381889 where: bonds (distance) C4'-P energy: -96.605 bonds (distance) P-C4' energy: -111.750 flat angles C4'-P-C4' energy: -110.268 flat angles P-C4'-P energy: -83.690 tors. eta vs tors. theta energy: -155.068 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 673 Temperature: 1.000000 Total energy: -1779.150186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.150186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.667859 (E_RNA) where: Base-Base interactions energy: -1231.336 where: short stacking energy: -526.696 Base-Backbone interact. energy: -0.494 local terms energy: -548.838124 where: bonds (distance) C4'-P energy: -100.640 bonds (distance) P-C4' energy: -99.825 flat angles C4'-P-C4' energy: -118.536 flat angles P-C4'-P energy: -75.116 tors. eta vs tors. theta energy: -154.721 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 673 Temperature: 1.050000 Total energy: -1676.059064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.059064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.056732 (E_RNA) where: Base-Base interactions energy: -1201.002 where: short stacking energy: -477.997 Base-Backbone interact. energy: -1.001 local terms energy: -475.054379 where: bonds (distance) C4'-P energy: -91.962 bonds (distance) P-C4' energy: -84.155 flat angles C4'-P-C4' energy: -99.762 flat angles P-C4'-P energy: -59.916 tors. eta vs tors. theta energy: -139.260 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 673 Temperature: 1.100000 Total energy: -1606.626679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.626679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.614309 (E_RNA) where: Base-Base interactions energy: -1118.330 where: short stacking energy: -442.289 Base-Backbone interact. energy: -1.586 local terms energy: -491.698803 where: bonds (distance) C4'-P energy: -94.580 bonds (distance) P-C4' energy: -88.200 flat angles C4'-P-C4' energy: -101.161 flat angles P-C4'-P energy: -80.170 tors. eta vs tors. theta energy: -127.587 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 673 Temperature: 1.150000 Total energy: -1534.181614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.181614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.791864 (E_RNA) where: Base-Base interactions energy: -1067.799 where: short stacking energy: -425.874 Base-Backbone interact. energy: -4.409 local terms energy: -463.583642 where: bonds (distance) C4'-P energy: -91.034 bonds (distance) P-C4' energy: -89.164 flat angles C4'-P-C4' energy: -95.172 flat angles P-C4'-P energy: -60.926 tors. eta vs tors. theta energy: -127.287 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 673 Temperature: 1.200000 Total energy: -1495.893102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.893102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.867341 (E_RNA) where: Base-Base interactions energy: -1050.174 where: short stacking energy: -417.820 Base-Backbone interact. energy: 2.373 local terms energy: -454.065671 where: bonds (distance) C4'-P energy: -82.578 bonds (distance) P-C4' energy: -90.295 flat angles C4'-P-C4' energy: -100.700 flat angles P-C4'-P energy: -68.789 tors. eta vs tors. theta energy: -111.704 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 673 Temperature: 1.250000 Total energy: -1328.370192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.370192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.734868 (E_RNA) where: Base-Base interactions energy: -907.812 where: short stacking energy: -350.142 Base-Backbone interact. energy: 0.046 local terms energy: -434.969254 where: bonds (distance) C4'-P energy: -105.766 bonds (distance) P-C4' energy: -92.068 flat angles C4'-P-C4' energy: -105.277 flat angles P-C4'-P energy: -47.174 tors. eta vs tors. theta energy: -84.685 Dist. restrs. and SS energy: 14.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 673 Temperature: 1.300000 Total energy: -1401.127399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.127399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.008180 (E_RNA) where: Base-Base interactions energy: -995.222 where: short stacking energy: -417.935 Base-Backbone interact. energy: 5.348 local terms energy: -414.134146 where: bonds (distance) C4'-P energy: -83.366 bonds (distance) P-C4' energy: -77.040 flat angles C4'-P-C4' energy: -101.104 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -109.019 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 673 Temperature: 1.350000 Total energy: -1213.075295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.075295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.452586 (E_RNA) where: Base-Base interactions energy: -815.530 where: short stacking energy: -342.656 Base-Backbone interact. energy: -1.859 local terms energy: -409.063448 where: bonds (distance) C4'-P energy: -101.157 bonds (distance) P-C4' energy: -74.369 flat angles C4'-P-C4' energy: -97.424 flat angles P-C4'-P energy: -50.988 tors. eta vs tors. theta energy: -85.125 Dist. restrs. and SS energy: 13.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 674 Temperature: 0.900000 Total energy: -1900.473816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.473816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.338352 (E_RNA) where: Base-Base interactions energy: -1320.148 where: short stacking energy: -569.958 Base-Backbone interact. energy: -0.946 local terms energy: -587.244784 where: bonds (distance) C4'-P energy: -113.629 bonds (distance) P-C4' energy: -104.519 flat angles C4'-P-C4' energy: -112.491 flat angles P-C4'-P energy: -94.290 tors. eta vs tors. theta energy: -162.316 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 674 Temperature: 0.950000 Total energy: -1776.378768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.378768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.253193 (E_RNA) where: Base-Base interactions energy: -1236.723 where: short stacking energy: -520.906 Base-Backbone interact. energy: -4.378 local terms energy: -536.151506 where: bonds (distance) C4'-P energy: -102.289 bonds (distance) P-C4' energy: -83.675 flat angles C4'-P-C4' energy: -120.820 flat angles P-C4'-P energy: -81.546 tors. eta vs tors. theta energy: -147.821 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 674 Temperature: 1.000000 Total energy: -1744.514370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.514370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.660771 (E_RNA) where: Base-Base interactions energy: -1206.826 where: short stacking energy: -509.928 Base-Backbone interact. energy: -1.052 local terms energy: -537.782752 where: bonds (distance) C4'-P energy: -97.796 bonds (distance) P-C4' energy: -93.343 flat angles C4'-P-C4' energy: -111.183 flat angles P-C4'-P energy: -73.005 tors. eta vs tors. theta energy: -162.455 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 674 Temperature: 1.050000 Total energy: -1713.165807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.165807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.028443 (E_RNA) where: Base-Base interactions energy: -1200.040 where: short stacking energy: -480.124 Base-Backbone interact. energy: 0.157 local terms energy: -514.145565 where: bonds (distance) C4'-P energy: -88.209 bonds (distance) P-C4' energy: -97.409 flat angles C4'-P-C4' energy: -116.365 flat angles P-C4'-P energy: -73.237 tors. eta vs tors. theta energy: -138.926 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 674 Temperature: 1.100000 Total energy: -1666.813182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.813182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.300932 (E_RNA) where: Base-Base interactions energy: -1165.760 where: short stacking energy: -471.779 Base-Backbone interact. energy: 0.831 local terms energy: -506.371722 where: bonds (distance) C4'-P energy: -94.647 bonds (distance) P-C4' energy: -107.464 flat angles C4'-P-C4' energy: -102.597 flat angles P-C4'-P energy: -60.947 tors. eta vs tors. theta energy: -140.717 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 674 Temperature: 1.150000 Total energy: -1516.155738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.155738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.301128 (E_RNA) where: Base-Base interactions energy: -1051.248 where: short stacking energy: -423.649 Base-Backbone interact. energy: 3.508 local terms energy: -474.561754 where: bonds (distance) C4'-P energy: -77.362 bonds (distance) P-C4' energy: -91.819 flat angles C4'-P-C4' energy: -110.626 flat angles P-C4'-P energy: -67.001 tors. eta vs tors. theta energy: -127.754 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 674 Temperature: 1.200000 Total energy: -1531.336281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.336281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.838842 (E_RNA) where: Base-Base interactions energy: -1084.682 where: short stacking energy: -451.935 Base-Backbone interact. energy: -1.282 local terms energy: -450.874914 where: bonds (distance) C4'-P energy: -69.929 bonds (distance) P-C4' energy: -87.786 flat angles C4'-P-C4' energy: -96.307 flat angles P-C4'-P energy: -73.674 tors. eta vs tors. theta energy: -123.178 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 674 Temperature: 1.250000 Total energy: -1363.365739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.365739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.251906 (E_RNA) where: Base-Base interactions energy: -960.936 where: short stacking energy: -375.556 Base-Backbone interact. energy: 1.977 local terms energy: -412.292896 where: bonds (distance) C4'-P energy: -84.786 bonds (distance) P-C4' energy: -84.939 flat angles C4'-P-C4' energy: -96.023 flat angles P-C4'-P energy: -58.954 tors. eta vs tors. theta energy: -87.592 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 674 Temperature: 1.300000 Total energy: -1402.085832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.085832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.646198 (E_RNA) where: Base-Base interactions energy: -989.788 where: short stacking energy: -404.830 Base-Backbone interact. energy: 13.096 local terms energy: -427.954522 where: bonds (distance) C4'-P energy: -95.211 bonds (distance) P-C4' energy: -88.030 flat angles C4'-P-C4' energy: -82.308 flat angles P-C4'-P energy: -50.450 tors. eta vs tors. theta energy: -111.954 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 674 Temperature: 1.350000 Total energy: -1248.147690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.147690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.146900 (E_RNA) where: Base-Base interactions energy: -854.455 where: short stacking energy: -338.828 Base-Backbone interact. energy: -2.921 local terms energy: -397.770911 where: bonds (distance) C4'-P energy: -76.289 bonds (distance) P-C4' energy: -90.519 flat angles C4'-P-C4' energy: -88.301 flat angles P-C4'-P energy: -52.410 tors. eta vs tors. theta energy: -90.251 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 675 Temperature: 0.900000 Total energy: -1885.388788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.388788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.736429 (E_RNA) where: Base-Base interactions energy: -1316.700 where: short stacking energy: -554.883 Base-Backbone interact. energy: 0.773 local terms energy: -576.809289 where: bonds (distance) C4'-P energy: -101.269 bonds (distance) P-C4' energy: -101.299 flat angles C4'-P-C4' energy: -119.137 flat angles P-C4'-P energy: -89.158 tors. eta vs tors. theta energy: -165.947 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 675 Temperature: 0.950000 Total energy: -1784.308460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.308460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.684309 (E_RNA) where: Base-Base interactions energy: -1237.389 where: short stacking energy: -505.370 Base-Backbone interact. energy: -2.355 local terms energy: -545.939858 where: bonds (distance) C4'-P energy: -102.201 bonds (distance) P-C4' energy: -112.837 flat angles C4'-P-C4' energy: -114.511 flat angles P-C4'-P energy: -72.637 tors. eta vs tors. theta energy: -143.755 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 675 Temperature: 1.000000 Total energy: -1743.847444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.847444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.985411 (E_RNA) where: Base-Base interactions energy: -1206.115 where: short stacking energy: -490.144 Base-Backbone interact. energy: -1.239 local terms energy: -537.631271 where: bonds (distance) C4'-P energy: -98.158 bonds (distance) P-C4' energy: -94.072 flat angles C4'-P-C4' energy: -116.952 flat angles P-C4'-P energy: -75.539 tors. eta vs tors. theta energy: -152.910 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 675 Temperature: 1.050000 Total energy: -1712.879204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.879204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.866293 (E_RNA) where: Base-Base interactions energy: -1182.174 where: short stacking energy: -488.074 Base-Backbone interact. energy: -0.552 local terms energy: -531.140065 where: bonds (distance) C4'-P energy: -93.386 bonds (distance) P-C4' energy: -97.953 flat angles C4'-P-C4' energy: -116.878 flat angles P-C4'-P energy: -76.948 tors. eta vs tors. theta energy: -145.976 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 675 Temperature: 1.100000 Total energy: -1631.617398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.617398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.487738 (E_RNA) where: Base-Base interactions energy: -1142.291 where: short stacking energy: -469.009 Base-Backbone interact. energy: 3.020 local terms energy: -496.217146 where: bonds (distance) C4'-P energy: -92.074 bonds (distance) P-C4' energy: -98.662 flat angles C4'-P-C4' energy: -102.706 flat angles P-C4'-P energy: -73.895 tors. eta vs tors. theta energy: -128.880 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 675 Temperature: 1.150000 Total energy: -1530.462668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.462668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.115764 (E_RNA) where: Base-Base interactions energy: -1082.778 where: short stacking energy: -445.217 Base-Backbone interact. energy: -3.992 local terms energy: -450.346064 where: bonds (distance) C4'-P energy: -70.388 bonds (distance) P-C4' energy: -88.270 flat angles C4'-P-C4' energy: -110.672 flat angles P-C4'-P energy: -61.024 tors. eta vs tors. theta energy: -119.992 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 675 Temperature: 1.200000 Total energy: -1486.404933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.404933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.678130 (E_RNA) where: Base-Base interactions energy: -1010.420 where: short stacking energy: -424.380 Base-Backbone interact. energy: 4.438 local terms energy: -483.696730 where: bonds (distance) C4'-P energy: -86.531 bonds (distance) P-C4' energy: -98.103 flat angles C4'-P-C4' energy: -110.544 flat angles P-C4'-P energy: -54.635 tors. eta vs tors. theta energy: -133.884 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 675 Temperature: 1.250000 Total energy: -1343.843397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.843397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.148464 (E_RNA) where: Base-Base interactions energy: -904.845 where: short stacking energy: -364.998 Base-Backbone interact. energy: -3.377 local terms energy: -445.925817 where: bonds (distance) C4'-P energy: -92.541 bonds (distance) P-C4' energy: -96.396 flat angles C4'-P-C4' energy: -89.611 flat angles P-C4'-P energy: -68.880 tors. eta vs tors. theta energy: -98.498 Dist. restrs. and SS energy: 10.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 675 Temperature: 1.300000 Total energy: -1381.067552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.067552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.735021 (E_RNA) where: Base-Base interactions energy: -949.002 where: short stacking energy: -384.197 Base-Backbone interact. energy: 0.482 local terms energy: -435.215409 where: bonds (distance) C4'-P energy: -85.747 bonds (distance) P-C4' energy: -79.502 flat angles C4'-P-C4' energy: -102.547 flat angles P-C4'-P energy: -58.211 tors. eta vs tors. theta energy: -109.208 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 675 Temperature: 1.350000 Total energy: -1267.606270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.606270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.001721 (E_RNA) where: Base-Base interactions energy: -858.594 where: short stacking energy: -336.368 Base-Backbone interact. energy: -1.573 local terms energy: -412.834869 where: bonds (distance) C4'-P energy: -83.285 bonds (distance) P-C4' energy: -95.065 flat angles C4'-P-C4' energy: -85.376 flat angles P-C4'-P energy: -55.283 tors. eta vs tors. theta energy: -93.825 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 676 Temperature: 0.900000 Total energy: -1881.883875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.883875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.685963 (E_RNA) where: Base-Base interactions energy: -1323.766 where: short stacking energy: -571.706 Base-Backbone interact. energy: 0.242 local terms energy: -565.162676 where: bonds (distance) C4'-P energy: -110.599 bonds (distance) P-C4' energy: -88.397 flat angles C4'-P-C4' energy: -121.544 flat angles P-C4'-P energy: -77.003 tors. eta vs tors. theta energy: -167.619 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 676 Temperature: 0.950000 Total energy: -1769.560790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.560790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.941752 (E_RNA) where: Base-Base interactions energy: -1223.772 where: short stacking energy: -515.677 Base-Backbone interact. energy: -3.962 local terms energy: -543.208386 where: bonds (distance) C4'-P energy: -105.267 bonds (distance) P-C4' energy: -101.004 flat angles C4'-P-C4' energy: -122.653 flat angles P-C4'-P energy: -68.475 tors. eta vs tors. theta energy: -145.809 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 676 Temperature: 1.000000 Total energy: -1738.962463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.962463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.406140 (E_RNA) where: Base-Base interactions energy: -1192.476 where: short stacking energy: -499.298 Base-Backbone interact. energy: -1.429 local terms energy: -546.501128 where: bonds (distance) C4'-P energy: -101.846 bonds (distance) P-C4' energy: -109.555 flat angles C4'-P-C4' energy: -115.395 flat angles P-C4'-P energy: -75.227 tors. eta vs tors. theta energy: -144.478 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 676 Temperature: 1.050000 Total energy: -1716.488727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.488727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.712612 (E_RNA) where: Base-Base interactions energy: -1172.716 where: short stacking energy: -508.284 Base-Backbone interact. energy: -0.786 local terms energy: -547.210596 where: bonds (distance) C4'-P energy: -95.395 bonds (distance) P-C4' energy: -107.618 flat angles C4'-P-C4' energy: -112.939 flat angles P-C4'-P energy: -79.193 tors. eta vs tors. theta energy: -152.066 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 676 Temperature: 1.100000 Total energy: -1617.056667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.056667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.150354 (E_RNA) where: Base-Base interactions energy: -1112.523 where: short stacking energy: -474.720 Base-Backbone interact. energy: -1.766 local terms energy: -513.861461 where: bonds (distance) C4'-P energy: -96.816 bonds (distance) P-C4' energy: -94.207 flat angles C4'-P-C4' energy: -118.362 flat angles P-C4'-P energy: -63.032 tors. eta vs tors. theta energy: -141.443 Dist. restrs. and SS energy: 11.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 676 Temperature: 1.150000 Total energy: -1526.415458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.415458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.588521 (E_RNA) where: Base-Base interactions energy: -1069.962 where: short stacking energy: -450.110 Base-Backbone interact. energy: 4.963 local terms energy: -467.589493 where: bonds (distance) C4'-P energy: -86.994 bonds (distance) P-C4' energy: -89.635 flat angles C4'-P-C4' energy: -104.371 flat angles P-C4'-P energy: -66.241 tors. eta vs tors. theta energy: -120.348 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 676 Temperature: 1.200000 Total energy: -1486.594545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.594545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.164130 (E_RNA) where: Base-Base interactions energy: -1046.524 where: short stacking energy: -414.107 Base-Backbone interact. energy: 5.248 local terms energy: -447.888638 where: bonds (distance) C4'-P energy: -86.695 bonds (distance) P-C4' energy: -94.679 flat angles C4'-P-C4' energy: -94.121 flat angles P-C4'-P energy: -64.085 tors. eta vs tors. theta energy: -108.309 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 676 Temperature: 1.250000 Total energy: -1354.608918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.608918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.743243 (E_RNA) where: Base-Base interactions energy: -913.657 where: short stacking energy: -368.380 Base-Backbone interact. energy: -1.667 local terms energy: -444.419829 where: bonds (distance) C4'-P energy: -92.320 bonds (distance) P-C4' energy: -96.532 flat angles C4'-P-C4' energy: -90.530 flat angles P-C4'-P energy: -61.215 tors. eta vs tors. theta energy: -103.823 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 676 Temperature: 1.300000 Total energy: -1370.183852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.183852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.774513 (E_RNA) where: Base-Base interactions energy: -939.486 where: short stacking energy: -376.037 Base-Backbone interact. energy: 3.026 local terms energy: -436.314722 where: bonds (distance) C4'-P energy: -89.723 bonds (distance) P-C4' energy: -77.466 flat angles C4'-P-C4' energy: -99.893 flat angles P-C4'-P energy: -68.099 tors. eta vs tors. theta energy: -101.134 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 676 Temperature: 1.350000 Total energy: -1263.125588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.125588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.422621 (E_RNA) where: Base-Base interactions energy: -847.218 where: short stacking energy: -339.270 Base-Backbone interact. energy: -1.156 local terms energy: -422.048958 where: bonds (distance) C4'-P energy: -80.718 bonds (distance) P-C4' energy: -85.936 flat angles C4'-P-C4' energy: -92.542 flat angles P-C4'-P energy: -58.478 tors. eta vs tors. theta energy: -104.373 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 677 Temperature: 0.900000 Total energy: -1845.968957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.968957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.802396 (E_RNA) where: Base-Base interactions energy: -1301.804 where: short stacking energy: -535.257 Base-Backbone interact. energy: -3.429 local terms energy: -548.569464 where: bonds (distance) C4'-P energy: -99.032 bonds (distance) P-C4' energy: -99.204 flat angles C4'-P-C4' energy: -121.810 flat angles P-C4'-P energy: -77.033 tors. eta vs tors. theta energy: -151.491 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 677 Temperature: 0.950000 Total energy: -1776.098361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.098361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.277060 (E_RNA) where: Base-Base interactions energy: -1264.317 where: short stacking energy: -508.809 Base-Backbone interact. energy: 0.788 local terms energy: -513.748179 where: bonds (distance) C4'-P energy: -99.874 bonds (distance) P-C4' energy: -89.231 flat angles C4'-P-C4' energy: -114.659 flat angles P-C4'-P energy: -64.423 tors. eta vs tors. theta energy: -145.560 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 677 Temperature: 1.000000 Total energy: -1738.665646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.665646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.008632 (E_RNA) where: Base-Base interactions energy: -1225.700 where: short stacking energy: -501.248 Base-Backbone interact. energy: -1.747 local terms energy: -512.561872 where: bonds (distance) C4'-P energy: -84.154 bonds (distance) P-C4' energy: -93.323 flat angles C4'-P-C4' energy: -120.242 flat angles P-C4'-P energy: -75.721 tors. eta vs tors. theta energy: -139.122 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 677 Temperature: 1.050000 Total energy: -1686.952709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.952709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.335092 (E_RNA) where: Base-Base interactions energy: -1165.488 where: short stacking energy: -492.366 Base-Backbone interact. energy: 0.195 local terms energy: -524.042165 where: bonds (distance) C4'-P energy: -78.961 bonds (distance) P-C4' energy: -100.536 flat angles C4'-P-C4' energy: -116.181 flat angles P-C4'-P energy: -78.661 tors. eta vs tors. theta energy: -149.704 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 677 Temperature: 1.100000 Total energy: -1556.675608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.675608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.907983 (E_RNA) where: Base-Base interactions energy: -1089.664 where: short stacking energy: -435.439 Base-Backbone interact. energy: -3.146 local terms energy: -470.097967 where: bonds (distance) C4'-P energy: -89.960 bonds (distance) P-C4' energy: -99.172 flat angles C4'-P-C4' energy: -92.631 flat angles P-C4'-P energy: -71.868 tors. eta vs tors. theta energy: -116.467 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 677 Temperature: 1.150000 Total energy: -1543.847146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.847146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.984786 (E_RNA) where: Base-Base interactions energy: -1084.348 where: short stacking energy: -418.165 Base-Backbone interact. energy: 0.604 local terms energy: -465.240556 where: bonds (distance) C4'-P energy: -85.838 bonds (distance) P-C4' energy: -101.378 flat angles C4'-P-C4' energy: -101.622 flat angles P-C4'-P energy: -66.980 tors. eta vs tors. theta energy: -109.423 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 677 Temperature: 1.200000 Total energy: -1510.633346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.633346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.072796 (E_RNA) where: Base-Base interactions energy: -1077.023 where: short stacking energy: -449.623 Base-Backbone interact. energy: 6.925 local terms energy: -443.974322 where: bonds (distance) C4'-P energy: -72.329 bonds (distance) P-C4' energy: -91.433 flat angles C4'-P-C4' energy: -95.248 flat angles P-C4'-P energy: -62.545 tors. eta vs tors. theta energy: -122.419 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 677 Temperature: 1.250000 Total energy: -1369.059330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.059330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.329044 (E_RNA) where: Base-Base interactions energy: -944.382 where: short stacking energy: -388.754 Base-Backbone interact. energy: 0.445 local terms energy: -429.392545 where: bonds (distance) C4'-P energy: -91.119 bonds (distance) P-C4' energy: -102.033 flat angles C4'-P-C4' energy: -88.951 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -97.752 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 677 Temperature: 1.300000 Total energy: -1318.330356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.330356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.000475 (E_RNA) where: Base-Base interactions energy: -928.634 where: short stacking energy: -348.805 Base-Backbone interact. energy: -3.548 local terms energy: -387.818626 where: bonds (distance) C4'-P energy: -75.454 bonds (distance) P-C4' energy: -84.662 flat angles C4'-P-C4' energy: -83.763 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -98.379 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 677 Temperature: 1.350000 Total energy: -1227.786057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.786057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.753564 (E_RNA) where: Base-Base interactions energy: -849.878 where: short stacking energy: -332.258 Base-Backbone interact. energy: 0.903 local terms energy: -390.778203 where: bonds (distance) C4'-P energy: -76.758 bonds (distance) P-C4' energy: -81.243 flat angles C4'-P-C4' energy: -100.248 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -92.582 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 678 Temperature: 0.900000 Total energy: -1883.503990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.503990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.655679 (E_RNA) where: Base-Base interactions energy: -1317.798 where: short stacking energy: -562.396 Base-Backbone interact. energy: 0.478 local terms energy: -574.336006 where: bonds (distance) C4'-P energy: -104.123 bonds (distance) P-C4' energy: -105.516 flat angles C4'-P-C4' energy: -122.905 flat angles P-C4'-P energy: -77.531 tors. eta vs tors. theta energy: -164.261 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 678 Temperature: 0.950000 Total energy: -1760.102253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.102253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.346613 (E_RNA) where: Base-Base interactions energy: -1218.059 where: short stacking energy: -502.130 Base-Backbone interact. energy: -0.937 local terms energy: -542.350149 where: bonds (distance) C4'-P energy: -110.648 bonds (distance) P-C4' energy: -88.110 flat angles C4'-P-C4' energy: -109.338 flat angles P-C4'-P energy: -80.606 tors. eta vs tors. theta energy: -153.648 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 678 Temperature: 1.000000 Total energy: -1724.375847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.375847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.500926 (E_RNA) where: Base-Base interactions energy: -1216.634 where: short stacking energy: -534.086 Base-Backbone interact. energy: -1.062 local terms energy: -507.804099 where: bonds (distance) C4'-P energy: -75.774 bonds (distance) P-C4' energy: -93.132 flat angles C4'-P-C4' energy: -106.196 flat angles P-C4'-P energy: -75.470 tors. eta vs tors. theta energy: -157.232 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 678 Temperature: 1.050000 Total energy: -1665.935109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.935109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.656869 (E_RNA) where: Base-Base interactions energy: -1127.939 where: short stacking energy: -465.168 Base-Backbone interact. energy: -0.857 local terms energy: -538.861119 where: bonds (distance) C4'-P energy: -103.820 bonds (distance) P-C4' energy: -103.473 flat angles C4'-P-C4' energy: -115.570 flat angles P-C4'-P energy: -75.634 tors. eta vs tors. theta energy: -140.365 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 678 Temperature: 1.100000 Total energy: -1574.524906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.524906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.077319 (E_RNA) where: Base-Base interactions energy: -1094.097 where: short stacking energy: -450.394 Base-Backbone interact. energy: -0.223 local terms energy: -486.758026 where: bonds (distance) C4'-P energy: -99.939 bonds (distance) P-C4' energy: -110.693 flat angles C4'-P-C4' energy: -107.206 flat angles P-C4'-P energy: -55.812 tors. eta vs tors. theta energy: -113.108 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 678 Temperature: 1.150000 Total energy: -1534.022010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.022010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.324356 (E_RNA) where: Base-Base interactions energy: -1069.665 where: short stacking energy: -409.688 Base-Backbone interact. energy: -0.159 local terms energy: -469.500770 where: bonds (distance) C4'-P energy: -101.402 bonds (distance) P-C4' energy: -92.453 flat angles C4'-P-C4' energy: -95.120 flat angles P-C4'-P energy: -65.678 tors. eta vs tors. theta energy: -114.848 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 678 Temperature: 1.200000 Total energy: -1468.547339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.547339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.125046 (E_RNA) where: Base-Base interactions energy: -993.317 where: short stacking energy: -420.331 Base-Backbone interact. energy: -1.604 local terms energy: -479.203742 where: bonds (distance) C4'-P energy: -89.678 bonds (distance) P-C4' energy: -92.816 flat angles C4'-P-C4' energy: -104.268 flat angles P-C4'-P energy: -75.181 tors. eta vs tors. theta energy: -117.260 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 678 Temperature: 1.250000 Total energy: -1378.101614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.101614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.345161 (E_RNA) where: Base-Base interactions energy: -961.261 where: short stacking energy: -383.904 Base-Backbone interact. energy: 6.915 local terms energy: -425.998674 where: bonds (distance) C4'-P energy: -79.087 bonds (distance) P-C4' energy: -86.751 flat angles C4'-P-C4' energy: -96.008 flat angles P-C4'-P energy: -60.526 tors. eta vs tors. theta energy: -103.626 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 678 Temperature: 1.300000 Total energy: -1343.125464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.125464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.524295 (E_RNA) where: Base-Base interactions energy: -942.622 where: short stacking energy: -375.428 Base-Backbone interact. energy: -1.531 local terms energy: -405.371295 where: bonds (distance) C4'-P energy: -75.405 bonds (distance) P-C4' energy: -78.912 flat angles C4'-P-C4' energy: -94.474 flat angles P-C4'-P energy: -70.634 tors. eta vs tors. theta energy: -85.946 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 678 Temperature: 1.350000 Total energy: -1194.683803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.683803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.392782 (E_RNA) where: Base-Base interactions energy: -819.443 where: short stacking energy: -314.147 Base-Backbone interact. energy: 2.309 local terms energy: -386.258664 where: bonds (distance) C4'-P energy: -78.256 bonds (distance) P-C4' energy: -84.499 flat angles C4'-P-C4' energy: -86.754 flat angles P-C4'-P energy: -49.876 tors. eta vs tors. theta energy: -86.873 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 679 Temperature: 0.900000 Total energy: -1888.948233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.948233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.141595 (E_RNA) where: Base-Base interactions energy: -1305.295 where: short stacking energy: -557.585 Base-Backbone interact. energy: 0.635 local terms energy: -592.481623 where: bonds (distance) C4'-P energy: -104.787 bonds (distance) P-C4' energy: -97.370 flat angles C4'-P-C4' energy: -123.657 flat angles P-C4'-P energy: -89.381 tors. eta vs tors. theta energy: -177.285 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 679 Temperature: 0.950000 Total energy: -1785.145601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.145601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.015626 (E_RNA) where: Base-Base interactions energy: -1231.723 where: short stacking energy: -519.636 Base-Backbone interact. energy: -2.057 local terms energy: -553.235403 where: bonds (distance) C4'-P energy: -98.475 bonds (distance) P-C4' energy: -104.685 flat angles C4'-P-C4' energy: -118.918 flat angles P-C4'-P energy: -78.833 tors. eta vs tors. theta energy: -152.325 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 679 Temperature: 1.000000 Total energy: -1720.016633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.016633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.030774 (E_RNA) where: Base-Base interactions energy: -1198.038 where: short stacking energy: -487.488 Base-Backbone interact. energy: -1.933 local terms energy: -521.059680 where: bonds (distance) C4'-P energy: -93.314 bonds (distance) P-C4' energy: -93.883 flat angles C4'-P-C4' energy: -113.987 flat angles P-C4'-P energy: -67.367 tors. eta vs tors. theta energy: -152.510 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 679 Temperature: 1.050000 Total energy: -1672.808470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.808470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.284532 (E_RNA) where: Base-Base interactions energy: -1161.947 where: short stacking energy: -475.505 Base-Backbone interact. energy: -0.714 local terms energy: -511.623561 where: bonds (distance) C4'-P energy: -104.045 bonds (distance) P-C4' energy: -95.917 flat angles C4'-P-C4' energy: -111.471 flat angles P-C4'-P energy: -73.235 tors. eta vs tors. theta energy: -126.956 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 679 Temperature: 1.100000 Total energy: -1564.679961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.679961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.075537 (E_RNA) where: Base-Base interactions energy: -1115.557 where: short stacking energy: -443.918 Base-Backbone interact. energy: -0.710 local terms energy: -452.809143 where: bonds (distance) C4'-P energy: -72.821 bonds (distance) P-C4' energy: -97.936 flat angles C4'-P-C4' energy: -99.435 flat angles P-C4'-P energy: -56.070 tors. eta vs tors. theta energy: -126.546 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 679 Temperature: 1.150000 Total energy: -1526.085779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.085779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.794943 (E_RNA) where: Base-Base interactions energy: -1063.578 where: short stacking energy: -428.949 Base-Backbone interact. energy: -4.214 local terms energy: -462.002165 where: bonds (distance) C4'-P energy: -73.494 bonds (distance) P-C4' energy: -97.658 flat angles C4'-P-C4' energy: -108.493 flat angles P-C4'-P energy: -61.704 tors. eta vs tors. theta energy: -120.653 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 679 Temperature: 1.200000 Total energy: -1444.663855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.663855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.036007 (E_RNA) where: Base-Base interactions energy: -988.314 where: short stacking energy: -410.858 Base-Backbone interact. energy: -3.058 local terms energy: -458.664094 where: bonds (distance) C4'-P energy: -86.513 bonds (distance) P-C4' energy: -88.171 flat angles C4'-P-C4' energy: -95.970 flat angles P-C4'-P energy: -65.953 tors. eta vs tors. theta energy: -122.057 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 679 Temperature: 1.250000 Total energy: -1426.129477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.129477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.487437 (E_RNA) where: Base-Base interactions energy: -985.604 where: short stacking energy: -411.683 Base-Backbone interact. energy: -2.055 local terms energy: -440.828493 where: bonds (distance) C4'-P energy: -79.839 bonds (distance) P-C4' energy: -94.435 flat angles C4'-P-C4' energy: -94.766 flat angles P-C4'-P energy: -49.863 tors. eta vs tors. theta energy: -121.926 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 679 Temperature: 1.300000 Total energy: -1302.190004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.190004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.780121 (E_RNA) where: Base-Base interactions energy: -915.362 where: short stacking energy: -364.715 Base-Backbone interact. energy: -2.248 local terms energy: -395.170667 where: bonds (distance) C4'-P energy: -86.736 bonds (distance) P-C4' energy: -68.340 flat angles C4'-P-C4' energy: -80.454 flat angles P-C4'-P energy: -66.013 tors. eta vs tors. theta energy: -93.628 Dist. restrs. and SS energy: 10.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 679 Temperature: 1.350000 Total energy: -1215.608359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.608359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.027042 (E_RNA) where: Base-Base interactions energy: -846.783 where: short stacking energy: -348.001 Base-Backbone interact. energy: -1.760 local terms energy: -384.484652 where: bonds (distance) C4'-P energy: -93.767 bonds (distance) P-C4' energy: -77.299 flat angles C4'-P-C4' energy: -83.507 flat angles P-C4'-P energy: -59.203 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: 17.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 680 Temperature: 0.900000 Total energy: -1891.681527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.681527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.141209 (E_RNA) where: Base-Base interactions energy: -1333.138 where: short stacking energy: -540.062 Base-Backbone interact. energy: -2.346 local terms energy: -563.656676 where: bonds (distance) C4'-P energy: -101.579 bonds (distance) P-C4' energy: -92.386 flat angles C4'-P-C4' energy: -119.658 flat angles P-C4'-P energy: -81.558 tors. eta vs tors. theta energy: -168.476 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 680 Temperature: 0.950000 Total energy: -1770.168973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.168973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.643116 (E_RNA) where: Base-Base interactions energy: -1245.195 where: short stacking energy: -516.556 Base-Backbone interact. energy: -1.827 local terms energy: -524.620292 where: bonds (distance) C4'-P energy: -98.181 bonds (distance) P-C4' energy: -95.502 flat angles C4'-P-C4' energy: -117.628 flat angles P-C4'-P energy: -66.899 tors. eta vs tors. theta energy: -146.410 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 680 Temperature: 1.000000 Total energy: -1746.277354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.277354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.879944 (E_RNA) where: Base-Base interactions energy: -1192.333 where: short stacking energy: -492.054 Base-Backbone interact. energy: -1.354 local terms energy: -553.193131 where: bonds (distance) C4'-P energy: -97.573 bonds (distance) P-C4' energy: -102.338 flat angles C4'-P-C4' energy: -115.473 flat angles P-C4'-P energy: -84.140 tors. eta vs tors. theta energy: -153.669 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 680 Temperature: 1.050000 Total energy: -1672.054035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.054035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.001466 (E_RNA) where: Base-Base interactions energy: -1169.308 where: short stacking energy: -478.196 Base-Backbone interact. energy: 1.011 local terms energy: -504.704294 where: bonds (distance) C4'-P energy: -95.179 bonds (distance) P-C4' energy: -97.476 flat angles C4'-P-C4' energy: -114.771 flat angles P-C4'-P energy: -63.376 tors. eta vs tors. theta energy: -133.902 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 680 Temperature: 1.100000 Total energy: -1572.768508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.768508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.375794 (E_RNA) where: Base-Base interactions energy: -1113.025 where: short stacking energy: -451.938 Base-Backbone interact. energy: 0.273 local terms energy: -467.623454 where: bonds (distance) C4'-P energy: -85.011 bonds (distance) P-C4' energy: -82.672 flat angles C4'-P-C4' energy: -104.507 flat angles P-C4'-P energy: -73.614 tors. eta vs tors. theta energy: -121.820 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 680 Temperature: 1.150000 Total energy: -1501.477179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.477179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.932430 (E_RNA) where: Base-Base interactions energy: -1057.763 where: short stacking energy: -436.333 Base-Backbone interact. energy: -3.413 local terms energy: -448.756515 where: bonds (distance) C4'-P energy: -76.313 bonds (distance) P-C4' energy: -83.576 flat angles C4'-P-C4' energy: -109.254 flat angles P-C4'-P energy: -61.296 tors. eta vs tors. theta energy: -118.317 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 680 Temperature: 1.200000 Total energy: -1425.380102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.380102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.429370 (E_RNA) where: Base-Base interactions energy: -968.690 where: short stacking energy: -399.717 Base-Backbone interact. energy: -3.260 local terms energy: -461.479392 where: bonds (distance) C4'-P energy: -86.039 bonds (distance) P-C4' energy: -78.582 flat angles C4'-P-C4' energy: -109.485 flat angles P-C4'-P energy: -77.186 tors. eta vs tors. theta energy: -110.188 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 680 Temperature: 1.250000 Total energy: -1409.398980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.398980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.985864 (E_RNA) where: Base-Base interactions energy: -990.929 where: short stacking energy: -398.424 Base-Backbone interact. energy: -0.106 local terms energy: -420.950634 where: bonds (distance) C4'-P energy: -72.061 bonds (distance) P-C4' energy: -85.556 flat angles C4'-P-C4' energy: -101.467 flat angles P-C4'-P energy: -60.038 tors. eta vs tors. theta energy: -101.830 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 680 Temperature: 1.300000 Total energy: -1217.722115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.722115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.407128 (E_RNA) where: Base-Base interactions energy: -829.229 where: short stacking energy: -328.117 Base-Backbone interact. energy: -0.598 local terms energy: -408.579680 where: bonds (distance) C4'-P energy: -85.864 bonds (distance) P-C4' energy: -104.997 flat angles C4'-P-C4' energy: -83.386 flat angles P-C4'-P energy: -56.969 tors. eta vs tors. theta energy: -77.365 Dist. restrs. and SS energy: 20.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 680 Temperature: 1.350000 Total energy: -1261.881849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.881849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.846584 (E_RNA) where: Base-Base interactions energy: -879.520 where: short stacking energy: -335.924 Base-Backbone interact. energy: 5.110 local terms energy: -391.436941 where: bonds (distance) C4'-P energy: -79.413 bonds (distance) P-C4' energy: -86.140 flat angles C4'-P-C4' energy: -76.721 flat angles P-C4'-P energy: -67.444 tors. eta vs tors. theta energy: -81.719 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 681 Temperature: 0.900000 Total energy: -1889.278062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.278062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.878854 (E_RNA) where: Base-Base interactions energy: -1309.204 where: short stacking energy: -557.493 Base-Backbone interact. energy: -5.200 local terms energy: -581.475401 where: bonds (distance) C4'-P energy: -112.734 bonds (distance) P-C4' energy: -96.510 flat angles C4'-P-C4' energy: -124.053 flat angles P-C4'-P energy: -79.910 tors. eta vs tors. theta energy: -168.269 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 681 Temperature: 0.950000 Total energy: -1780.803815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.803815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.716757 (E_RNA) where: Base-Base interactions energy: -1227.661 where: short stacking energy: -502.918 Base-Backbone interact. energy: -3.592 local terms energy: -551.463905 where: bonds (distance) C4'-P energy: -101.677 bonds (distance) P-C4' energy: -109.437 flat angles C4'-P-C4' energy: -111.928 flat angles P-C4'-P energy: -76.352 tors. eta vs tors. theta energy: -152.070 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 681 Temperature: 1.000000 Total energy: -1731.857349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.857349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.349665 (E_RNA) where: Base-Base interactions energy: -1211.188 where: short stacking energy: -510.641 Base-Backbone interact. energy: 4.154 local terms energy: -527.316089 where: bonds (distance) C4'-P energy: -100.215 bonds (distance) P-C4' energy: -94.798 flat angles C4'-P-C4' energy: -111.120 flat angles P-C4'-P energy: -69.572 tors. eta vs tors. theta energy: -151.610 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 681 Temperature: 1.050000 Total energy: -1719.862177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.862177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.046227 (E_RNA) where: Base-Base interactions energy: -1189.311 where: short stacking energy: -489.318 Base-Backbone interact. energy: -2.490 local terms energy: -529.245373 where: bonds (distance) C4'-P energy: -102.658 bonds (distance) P-C4' energy: -92.898 flat angles C4'-P-C4' energy: -118.278 flat angles P-C4'-P energy: -68.641 tors. eta vs tors. theta energy: -146.769 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 681 Temperature: 1.100000 Total energy: -1590.481435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.481435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.082747 (E_RNA) where: Base-Base interactions energy: -1101.556 where: short stacking energy: -444.809 Base-Backbone interact. energy: -2.717 local terms energy: -487.809472 where: bonds (distance) C4'-P energy: -88.930 bonds (distance) P-C4' energy: -93.340 flat angles C4'-P-C4' energy: -109.903 flat angles P-C4'-P energy: -69.810 tors. eta vs tors. theta energy: -125.827 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 681 Temperature: 1.150000 Total energy: -1542.840524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.840524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.540878 (E_RNA) where: Base-Base interactions energy: -1073.681 where: short stacking energy: -452.573 Base-Backbone interact. energy: -1.434 local terms energy: -474.425661 where: bonds (distance) C4'-P energy: -93.129 bonds (distance) P-C4' energy: -91.753 flat angles C4'-P-C4' energy: -96.341 flat angles P-C4'-P energy: -62.343 tors. eta vs tors. theta energy: -130.860 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 681 Temperature: 1.200000 Total energy: -1482.852526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.852526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.463741 (E_RNA) where: Base-Base interactions energy: -1022.541 where: short stacking energy: -422.548 Base-Backbone interact. energy: -0.302 local terms energy: -461.621295 where: bonds (distance) C4'-P energy: -76.401 bonds (distance) P-C4' energy: -93.329 flat angles C4'-P-C4' energy: -107.099 flat angles P-C4'-P energy: -66.334 tors. eta vs tors. theta energy: -118.458 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 681 Temperature: 1.250000 Total energy: -1443.563862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.563862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.363750 (E_RNA) where: Base-Base interactions energy: -1027.918 where: short stacking energy: -398.485 Base-Backbone interact. energy: 3.665 local terms energy: -421.111056 where: bonds (distance) C4'-P energy: -95.621 bonds (distance) P-C4' energy: -68.878 flat angles C4'-P-C4' energy: -93.905 flat angles P-C4'-P energy: -50.760 tors. eta vs tors. theta energy: -111.947 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 681 Temperature: 1.300000 Total energy: -1267.976601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.976601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.249508 (E_RNA) where: Base-Base interactions energy: -873.749 where: short stacking energy: -341.326 Base-Backbone interact. energy: 1.289 local terms energy: -409.788987 where: bonds (distance) C4'-P energy: -82.599 bonds (distance) P-C4' energy: -79.734 flat angles C4'-P-C4' energy: -89.011 flat angles P-C4'-P energy: -71.957 tors. eta vs tors. theta energy: -86.488 Dist. restrs. and SS energy: 14.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 681 Temperature: 1.350000 Total energy: -1235.483602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.483602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.971911 (E_RNA) where: Base-Base interactions energy: -891.087 where: short stacking energy: -333.508 Base-Backbone interact. energy: 2.089 local terms energy: -352.973287 where: bonds (distance) C4'-P energy: -61.756 bonds (distance) P-C4' energy: -79.918 flat angles C4'-P-C4' energy: -89.556 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -77.759 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 682 Temperature: 0.900000 Total energy: -1895.375185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.375185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.375038 (E_RNA) where: Base-Base interactions energy: -1330.273 where: short stacking energy: -554.991 Base-Backbone interact. energy: -2.668 local terms energy: -569.434793 where: bonds (distance) C4'-P energy: -94.151 bonds (distance) P-C4' energy: -98.420 flat angles C4'-P-C4' energy: -120.298 flat angles P-C4'-P energy: -87.789 tors. eta vs tors. theta energy: -168.777 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 682 Temperature: 0.950000 Total energy: -1787.461096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.461096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.185145 (E_RNA) where: Base-Base interactions energy: -1271.061 where: short stacking energy: -507.195 Base-Backbone interact. energy: -3.966 local terms energy: -514.158459 where: bonds (distance) C4'-P energy: -97.677 bonds (distance) P-C4' energy: -93.769 flat angles C4'-P-C4' energy: -106.099 flat angles P-C4'-P energy: -71.989 tors. eta vs tors. theta energy: -144.624 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 682 Temperature: 1.000000 Total energy: -1705.840774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.840774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.391058 (E_RNA) where: Base-Base interactions energy: -1200.706 where: short stacking energy: -525.460 Base-Backbone interact. energy: 0.357 local terms energy: -509.041758 where: bonds (distance) C4'-P energy: -86.861 bonds (distance) P-C4' energy: -104.042 flat angles C4'-P-C4' energy: -113.103 flat angles P-C4'-P energy: -69.838 tors. eta vs tors. theta energy: -135.198 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 682 Temperature: 1.050000 Total energy: -1708.262754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.262754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.283303 (E_RNA) where: Base-Base interactions energy: -1183.649 where: short stacking energy: -488.518 Base-Backbone interact. energy: -2.026 local terms energy: -524.608072 where: bonds (distance) C4'-P energy: -98.563 bonds (distance) P-C4' energy: -101.989 flat angles C4'-P-C4' energy: -112.280 flat angles P-C4'-P energy: -78.518 tors. eta vs tors. theta energy: -133.258 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 682 Temperature: 1.100000 Total energy: -1536.310328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.310328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.773376 (E_RNA) where: Base-Base interactions energy: -1059.114 where: short stacking energy: -446.506 Base-Backbone interact. energy: 5.526 local terms energy: -486.185624 where: bonds (distance) C4'-P energy: -96.286 bonds (distance) P-C4' energy: -100.012 flat angles C4'-P-C4' energy: -96.069 flat angles P-C4'-P energy: -76.913 tors. eta vs tors. theta energy: -116.905 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 682 Temperature: 1.150000 Total energy: -1541.039580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.039580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.458343 (E_RNA) where: Base-Base interactions energy: -1083.136 where: short stacking energy: -426.766 Base-Backbone interact. energy: 4.905 local terms energy: -468.227503 where: bonds (distance) C4'-P energy: -90.555 bonds (distance) P-C4' energy: -97.228 flat angles C4'-P-C4' energy: -87.341 flat angles P-C4'-P energy: -69.739 tors. eta vs tors. theta energy: -123.364 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 682 Temperature: 1.200000 Total energy: -1446.046246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.046246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.665936 (E_RNA) where: Base-Base interactions energy: -995.673 where: short stacking energy: -408.278 Base-Backbone interact. energy: -4.766 local terms energy: -447.226253 where: bonds (distance) C4'-P energy: -79.383 bonds (distance) P-C4' energy: -100.452 flat angles C4'-P-C4' energy: -99.246 flat angles P-C4'-P energy: -65.931 tors. eta vs tors. theta energy: -102.214 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 682 Temperature: 1.250000 Total energy: -1443.395253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.395253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.092069 (E_RNA) where: Base-Base interactions energy: -1034.412 where: short stacking energy: -425.984 Base-Backbone interact. energy: -4.787 local terms energy: -406.892860 where: bonds (distance) C4'-P energy: -67.949 bonds (distance) P-C4' energy: -76.967 flat angles C4'-P-C4' energy: -96.615 flat angles P-C4'-P energy: -52.267 tors. eta vs tors. theta energy: -113.095 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 682 Temperature: 1.300000 Total energy: -1337.265826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.265826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.117573 (E_RNA) where: Base-Base interactions energy: -942.867 where: short stacking energy: -365.681 Base-Backbone interact. energy: -0.363 local terms energy: -395.887376 where: bonds (distance) C4'-P energy: -80.062 bonds (distance) P-C4' energy: -84.114 flat angles C4'-P-C4' energy: -83.838 flat angles P-C4'-P energy: -58.876 tors. eta vs tors. theta energy: -88.997 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 682 Temperature: 1.350000 Total energy: -1235.551083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.551083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.377462 (E_RNA) where: Base-Base interactions energy: -850.092 where: short stacking energy: -331.130 Base-Backbone interact. energy: 1.000 local terms energy: -393.285730 where: bonds (distance) C4'-P energy: -90.506 bonds (distance) P-C4' energy: -68.226 flat angles C4'-P-C4' energy: -92.571 flat angles P-C4'-P energy: -55.606 tors. eta vs tors. theta energy: -86.378 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 683 Temperature: 0.900000 Total energy: -1890.044823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.044823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.297258 (E_RNA) where: Base-Base interactions energy: -1306.137 where: short stacking energy: -549.196 Base-Backbone interact. energy: 0.616 local terms energy: -590.776731 where: bonds (distance) C4'-P energy: -107.453 bonds (distance) P-C4' energy: -110.963 flat angles C4'-P-C4' energy: -127.276 flat angles P-C4'-P energy: -74.791 tors. eta vs tors. theta energy: -170.294 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 683 Temperature: 0.950000 Total energy: -1790.889998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.889998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.800937 (E_RNA) where: Base-Base interactions energy: -1256.333 where: short stacking energy: -504.933 Base-Backbone interact. energy: -1.346 local terms energy: -534.122286 where: bonds (distance) C4'-P energy: -96.382 bonds (distance) P-C4' energy: -103.007 flat angles C4'-P-C4' energy: -110.683 flat angles P-C4'-P energy: -68.968 tors. eta vs tors. theta energy: -155.083 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 683 Temperature: 1.000000 Total energy: -1713.244324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.244324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.504742 (E_RNA) where: Base-Base interactions energy: -1190.766 where: short stacking energy: -482.912 Base-Backbone interact. energy: -2.938 local terms energy: -520.801239 where: bonds (distance) C4'-P energy: -94.977 bonds (distance) P-C4' energy: -105.207 flat angles C4'-P-C4' energy: -113.614 flat angles P-C4'-P energy: -65.402 tors. eta vs tors. theta energy: -141.602 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 683 Temperature: 1.050000 Total energy: -1704.081071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.081071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.276678 (E_RNA) where: Base-Base interactions energy: -1178.641 where: short stacking energy: -488.128 Base-Backbone interact. energy: 0.029 local terms energy: -526.664261 where: bonds (distance) C4'-P energy: -99.729 bonds (distance) P-C4' energy: -104.763 flat angles C4'-P-C4' energy: -103.096 flat angles P-C4'-P energy: -76.049 tors. eta vs tors. theta energy: -143.027 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 683 Temperature: 1.100000 Total energy: -1587.996110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.996110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.405848 (E_RNA) where: Base-Base interactions energy: -1070.512 where: short stacking energy: -422.753 Base-Backbone interact. energy: -1.398 local terms energy: -519.495278 where: bonds (distance) C4'-P energy: -104.126 bonds (distance) P-C4' energy: -95.258 flat angles C4'-P-C4' energy: -114.733 flat angles P-C4'-P energy: -82.808 tors. eta vs tors. theta energy: -122.571 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 683 Temperature: 1.150000 Total energy: -1505.839148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.839148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.370541 (E_RNA) where: Base-Base interactions energy: -1049.705 where: short stacking energy: -430.874 Base-Backbone interact. energy: -1.305 local terms energy: -462.359812 where: bonds (distance) C4'-P energy: -95.134 bonds (distance) P-C4' energy: -81.595 flat angles C4'-P-C4' energy: -105.916 flat angles P-C4'-P energy: -62.507 tors. eta vs tors. theta energy: -117.208 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 683 Temperature: 1.200000 Total energy: -1468.631050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.631050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.905688 (E_RNA) where: Base-Base interactions energy: -999.344 where: short stacking energy: -407.158 Base-Backbone interact. energy: -1.889 local terms energy: -469.672985 where: bonds (distance) C4'-P energy: -85.727 bonds (distance) P-C4' energy: -101.318 flat angles C4'-P-C4' energy: -104.641 flat angles P-C4'-P energy: -62.507 tors. eta vs tors. theta energy: -115.480 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 683 Temperature: 1.250000 Total energy: -1356.048651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.048651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.050245 (E_RNA) where: Base-Base interactions energy: -954.290 where: short stacking energy: -364.262 Base-Backbone interact. energy: 3.927 local terms energy: -408.688206 where: bonds (distance) C4'-P energy: -81.383 bonds (distance) P-C4' energy: -76.329 flat angles C4'-P-C4' energy: -93.853 flat angles P-C4'-P energy: -55.009 tors. eta vs tors. theta energy: -102.114 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 683 Temperature: 1.300000 Total energy: -1347.724156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.724156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.612967 (E_RNA) where: Base-Base interactions energy: -918.790 where: short stacking energy: -386.341 Base-Backbone interact. energy: -0.453 local terms energy: -436.370494 where: bonds (distance) C4'-P energy: -88.495 bonds (distance) P-C4' energy: -83.166 flat angles C4'-P-C4' energy: -108.799 flat angles P-C4'-P energy: -58.801 tors. eta vs tors. theta energy: -97.110 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 683 Temperature: 1.350000 Total energy: -1271.619419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.619419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.962057 (E_RNA) where: Base-Base interactions energy: -894.992 where: short stacking energy: -359.598 Base-Backbone interact. energy: -2.877 local terms energy: -378.093509 where: bonds (distance) C4'-P energy: -65.855 bonds (distance) P-C4' energy: -71.630 flat angles C4'-P-C4' energy: -87.007 flat angles P-C4'-P energy: -51.494 tors. eta vs tors. theta energy: -102.109 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 684 Temperature: 0.900000 Total energy: -1900.408522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.408522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.267400 (E_RNA) where: Base-Base interactions energy: -1329.799 where: short stacking energy: -572.073 Base-Backbone interact. energy: -1.223 local terms energy: -578.245583 where: bonds (distance) C4'-P energy: -96.395 bonds (distance) P-C4' energy: -112.172 flat angles C4'-P-C4' energy: -118.220 flat angles P-C4'-P energy: -81.680 tors. eta vs tors. theta energy: -169.778 Dist. restrs. and SS energy: 8.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 684 Temperature: 0.950000 Total energy: -1801.250703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.250703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.566223 (E_RNA) where: Base-Base interactions energy: -1258.588 where: short stacking energy: -536.021 Base-Backbone interact. energy: -3.225 local terms energy: -540.753276 where: bonds (distance) C4'-P energy: -98.086 bonds (distance) P-C4' energy: -101.079 flat angles C4'-P-C4' energy: -106.477 flat angles P-C4'-P energy: -82.782 tors. eta vs tors. theta energy: -152.328 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 684 Temperature: 1.000000 Total energy: -1733.552048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.552048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.714208 (E_RNA) where: Base-Base interactions energy: -1204.921 where: short stacking energy: -487.685 Base-Backbone interact. energy: -1.934 local terms energy: -527.858461 where: bonds (distance) C4'-P energy: -97.552 bonds (distance) P-C4' energy: -107.052 flat angles C4'-P-C4' energy: -109.937 flat angles P-C4'-P energy: -72.511 tors. eta vs tors. theta energy: -140.806 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 684 Temperature: 1.050000 Total energy: -1687.902484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.902484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.845276 (E_RNA) where: Base-Base interactions energy: -1184.851 where: short stacking energy: -484.386 Base-Backbone interact. energy: -0.070 local terms energy: -504.924428 where: bonds (distance) C4'-P energy: -83.545 bonds (distance) P-C4' energy: -94.817 flat angles C4'-P-C4' energy: -111.217 flat angles P-C4'-P energy: -65.114 tors. eta vs tors. theta energy: -150.231 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 684 Temperature: 1.100000 Total energy: -1597.098754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.098754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.625603 (E_RNA) where: Base-Base interactions energy: -1102.147 where: short stacking energy: -453.285 Base-Backbone interact. energy: 3.093 local terms energy: -503.571881 where: bonds (distance) C4'-P energy: -100.163 bonds (distance) P-C4' energy: -97.513 flat angles C4'-P-C4' energy: -104.761 flat angles P-C4'-P energy: -77.331 tors. eta vs tors. theta energy: -123.804 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 684 Temperature: 1.150000 Total energy: -1498.846929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.846929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.801087 (E_RNA) where: Base-Base interactions energy: -1059.030 where: short stacking energy: -414.757 Base-Backbone interact. energy: 4.866 local terms energy: -451.636926 where: bonds (distance) C4'-P energy: -74.963 bonds (distance) P-C4' energy: -84.351 flat angles C4'-P-C4' energy: -107.315 flat angles P-C4'-P energy: -67.213 tors. eta vs tors. theta energy: -117.796 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 684 Temperature: 1.200000 Total energy: -1470.836256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.836256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.515469 (E_RNA) where: Base-Base interactions energy: -1012.451 where: short stacking energy: -428.496 Base-Backbone interact. energy: -3.980 local terms energy: -456.084533 where: bonds (distance) C4'-P energy: -86.582 bonds (distance) P-C4' energy: -85.424 flat angles C4'-P-C4' energy: -98.253 flat angles P-C4'-P energy: -68.041 tors. eta vs tors. theta energy: -117.784 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 684 Temperature: 1.250000 Total energy: -1403.877745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.877745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.893515 (E_RNA) where: Base-Base interactions energy: -995.162 where: short stacking energy: -409.681 Base-Backbone interact. energy: -2.693 local terms energy: -408.038460 where: bonds (distance) C4'-P energy: -82.678 bonds (distance) P-C4' energy: -75.037 flat angles C4'-P-C4' energy: -94.638 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -111.976 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 684 Temperature: 1.300000 Total energy: -1293.605259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.605259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.735673 (E_RNA) where: Base-Base interactions energy: -905.922 where: short stacking energy: -358.281 Base-Backbone interact. energy: -3.992 local terms energy: -385.821594 where: bonds (distance) C4'-P energy: -82.340 bonds (distance) P-C4' energy: -68.129 flat angles C4'-P-C4' energy: -92.510 flat angles P-C4'-P energy: -62.976 tors. eta vs tors. theta energy: -79.866 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 684 Temperature: 1.350000 Total energy: -1277.250268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.250268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.858126 (E_RNA) where: Base-Base interactions energy: -880.891 where: short stacking energy: -350.861 Base-Backbone interact. energy: 0.761 local terms energy: -401.727983 where: bonds (distance) C4'-P energy: -68.063 bonds (distance) P-C4' energy: -95.130 flat angles C4'-P-C4' energy: -96.084 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -94.095 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 685 Temperature: 0.900000 Total energy: -1876.474571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.474571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.515667 (E_RNA) where: Base-Base interactions energy: -1323.347 where: short stacking energy: -558.463 Base-Backbone interact. energy: -0.734 local terms energy: -559.435213 where: bonds (distance) C4'-P energy: -94.534 bonds (distance) P-C4' energy: -111.692 flat angles C4'-P-C4' energy: -115.319 flat angles P-C4'-P energy: -75.660 tors. eta vs tors. theta energy: -162.230 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 685 Temperature: 0.950000 Total energy: -1772.311726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.311726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.454535 (E_RNA) where: Base-Base interactions energy: -1241.180 where: short stacking energy: -499.471 Base-Backbone interact. energy: -5.083 local terms energy: -528.191752 where: bonds (distance) C4'-P energy: -97.935 bonds (distance) P-C4' energy: -102.271 flat angles C4'-P-C4' energy: -112.594 flat angles P-C4'-P energy: -73.989 tors. eta vs tors. theta energy: -141.403 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 685 Temperature: 1.000000 Total energy: -1760.525266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.525266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.399378 (E_RNA) where: Base-Base interactions energy: -1214.022 where: short stacking energy: -490.643 Base-Backbone interact. energy: -2.688 local terms energy: -544.689192 where: bonds (distance) C4'-P energy: -108.404 bonds (distance) P-C4' energy: -103.605 flat angles C4'-P-C4' energy: -106.390 flat angles P-C4'-P energy: -83.384 tors. eta vs tors. theta energy: -142.906 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 685 Temperature: 1.050000 Total energy: -1716.873160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.873160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.224084 (E_RNA) where: Base-Base interactions energy: -1188.860 where: short stacking energy: -500.825 Base-Backbone interact. energy: -1.546 local terms energy: -528.817308 where: bonds (distance) C4'-P energy: -89.153 bonds (distance) P-C4' energy: -107.105 flat angles C4'-P-C4' energy: -106.539 flat angles P-C4'-P energy: -77.720 tors. eta vs tors. theta energy: -148.300 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 685 Temperature: 1.100000 Total energy: -1574.563494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.563494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.068045 (E_RNA) where: Base-Base interactions energy: -1096.726 where: short stacking energy: -462.876 Base-Backbone interact. energy: 1.719 local terms energy: -485.061771 where: bonds (distance) C4'-P energy: -93.274 bonds (distance) P-C4' energy: -96.469 flat angles C4'-P-C4' energy: -97.813 flat angles P-C4'-P energy: -75.638 tors. eta vs tors. theta energy: -121.868 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 685 Temperature: 1.150000 Total energy: -1498.886771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.886771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.056865 (E_RNA) where: Base-Base interactions energy: -1028.206 where: short stacking energy: -432.342 Base-Backbone interact. energy: 7.849 local terms energy: -489.700076 where: bonds (distance) C4'-P energy: -89.634 bonds (distance) P-C4' energy: -107.879 flat angles C4'-P-C4' energy: -101.636 flat angles P-C4'-P energy: -69.870 tors. eta vs tors. theta energy: -120.681 Dist. restrs. and SS energy: 11.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 685 Temperature: 1.200000 Total energy: -1458.360701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.360701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.742511 (E_RNA) where: Base-Base interactions energy: -992.841 where: short stacking energy: -416.419 Base-Backbone interact. energy: -1.891 local terms energy: -474.010420 where: bonds (distance) C4'-P energy: -84.161 bonds (distance) P-C4' energy: -79.505 flat angles C4'-P-C4' energy: -109.499 flat angles P-C4'-P energy: -74.397 tors. eta vs tors. theta energy: -126.449 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 685 Temperature: 1.250000 Total energy: -1340.421254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.421254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.625834 (E_RNA) where: Base-Base interactions energy: -930.785 where: short stacking energy: -372.645 Base-Backbone interact. energy: 1.909 local terms energy: -412.749027 where: bonds (distance) C4'-P energy: -88.927 bonds (distance) P-C4' energy: -95.063 flat angles C4'-P-C4' energy: -103.919 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -76.799 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 685 Temperature: 1.300000 Total energy: -1340.423506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.423506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.526304 (E_RNA) where: Base-Base interactions energy: -939.757 where: short stacking energy: -375.955 Base-Backbone interact. energy: 0.492 local terms energy: -404.261533 where: bonds (distance) C4'-P energy: -82.734 bonds (distance) P-C4' energy: -84.151 flat angles C4'-P-C4' energy: -87.629 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -105.383 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 685 Temperature: 1.350000 Total energy: -1286.635716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.635716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.510992 (E_RNA) where: Base-Base interactions energy: -892.782 where: short stacking energy: -352.894 Base-Backbone interact. energy: 0.503 local terms energy: -397.232114 where: bonds (distance) C4'-P energy: -94.288 bonds (distance) P-C4' energy: -87.345 flat angles C4'-P-C4' energy: -86.956 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -83.857 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 686 Temperature: 0.900000 Total energy: -1886.646820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.646820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.499806 (E_RNA) where: Base-Base interactions energy: -1320.403 where: short stacking energy: -568.662 Base-Backbone interact. energy: 0.927 local terms energy: -575.024174 where: bonds (distance) C4'-P energy: -109.786 bonds (distance) P-C4' energy: -105.332 flat angles C4'-P-C4' energy: -115.014 flat angles P-C4'-P energy: -79.189 tors. eta vs tors. theta energy: -165.704 Dist. restrs. and SS energy: 7.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 686 Temperature: 0.950000 Total energy: -1781.095337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.095337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.070844 (E_RNA) where: Base-Base interactions energy: -1225.066 where: short stacking energy: -518.374 Base-Backbone interact. energy: -3.424 local terms energy: -554.581360 where: bonds (distance) C4'-P energy: -95.334 bonds (distance) P-C4' energy: -113.261 flat angles C4'-P-C4' energy: -123.606 flat angles P-C4'-P energy: -78.440 tors. eta vs tors. theta energy: -143.940 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 686 Temperature: 1.000000 Total energy: -1771.498066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.498066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.883721 (E_RNA) where: Base-Base interactions energy: -1239.402 where: short stacking energy: -508.309 Base-Backbone interact. energy: -0.615 local terms energy: -532.866862 where: bonds (distance) C4'-P energy: -100.572 bonds (distance) P-C4' energy: -100.536 flat angles C4'-P-C4' energy: -105.956 flat angles P-C4'-P energy: -78.215 tors. eta vs tors. theta energy: -147.589 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 686 Temperature: 1.050000 Total energy: -1672.836611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.836611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.537274 (E_RNA) where: Base-Base interactions energy: -1148.802 where: short stacking energy: -470.307 Base-Backbone interact. energy: -0.738 local terms energy: -524.997779 where: bonds (distance) C4'-P energy: -94.116 bonds (distance) P-C4' energy: -100.386 flat angles C4'-P-C4' energy: -114.246 flat angles P-C4'-P energy: -69.607 tors. eta vs tors. theta energy: -146.643 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 686 Temperature: 1.100000 Total energy: -1568.026677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.026677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.068646 (E_RNA) where: Base-Base interactions energy: -1068.212 where: short stacking energy: -430.383 Base-Backbone interact. energy: -3.292 local terms energy: -505.564501 where: bonds (distance) C4'-P energy: -99.806 bonds (distance) P-C4' energy: -101.278 flat angles C4'-P-C4' energy: -114.645 flat angles P-C4'-P energy: -71.903 tors. eta vs tors. theta energy: -117.933 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 686 Temperature: 1.150000 Total energy: -1512.871534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.871534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.754089 (E_RNA) where: Base-Base interactions energy: -1066.309 where: short stacking energy: -455.660 Base-Backbone interact. energy: -1.970 local terms energy: -455.474736 where: bonds (distance) C4'-P energy: -85.747 bonds (distance) P-C4' energy: -84.869 flat angles C4'-P-C4' energy: -103.104 flat angles P-C4'-P energy: -52.298 tors. eta vs tors. theta energy: -129.456 Dist. restrs. and SS energy: 10.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 686 Temperature: 1.200000 Total energy: -1479.994100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.994100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.339132 (E_RNA) where: Base-Base interactions energy: -1021.973 where: short stacking energy: -405.427 Base-Backbone interact. energy: -2.859 local terms energy: -456.507422 where: bonds (distance) C4'-P energy: -82.697 bonds (distance) P-C4' energy: -90.317 flat angles C4'-P-C4' energy: -103.764 flat angles P-C4'-P energy: -72.604 tors. eta vs tors. theta energy: -107.126 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 686 Temperature: 1.250000 Total energy: -1337.603589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.603589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.137829 (E_RNA) where: Base-Base interactions energy: -932.130 where: short stacking energy: -357.716 Base-Backbone interact. energy: -2.264 local terms energy: -404.743541 where: bonds (distance) C4'-P energy: -77.969 bonds (distance) P-C4' energy: -91.143 flat angles C4'-P-C4' energy: -94.223 flat angles P-C4'-P energy: -55.542 tors. eta vs tors. theta energy: -85.867 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 686 Temperature: 1.300000 Total energy: -1342.034893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.034893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.759192 (E_RNA) where: Base-Base interactions energy: -971.663 where: short stacking energy: -376.766 Base-Backbone interact. energy: -1.167 local terms energy: -371.928583 where: bonds (distance) C4'-P energy: -82.139 bonds (distance) P-C4' energy: -64.873 flat angles C4'-P-C4' energy: -78.814 flat angles P-C4'-P energy: -50.440 tors. eta vs tors. theta energy: -95.662 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 686 Temperature: 1.350000 Total energy: -1257.769675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.769675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.415217 (E_RNA) where: Base-Base interactions energy: -879.360 where: short stacking energy: -346.391 Base-Backbone interact. energy: 4.781 local terms energy: -395.835454 where: bonds (distance) C4'-P energy: -77.847 bonds (distance) P-C4' energy: -83.141 flat angles C4'-P-C4' energy: -94.134 flat angles P-C4'-P energy: -55.195 tors. eta vs tors. theta energy: -85.519 Dist. restrs. and SS energy: 12.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 687 Temperature: 0.900000 Total energy: -1887.250743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.250743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.262282 (E_RNA) where: Base-Base interactions energy: -1326.197 where: short stacking energy: -557.756 Base-Backbone interact. energy: 2.005 local terms energy: -570.069425 where: bonds (distance) C4'-P energy: -100.597 bonds (distance) P-C4' energy: -98.981 flat angles C4'-P-C4' energy: -120.416 flat angles P-C4'-P energy: -89.648 tors. eta vs tors. theta energy: -160.428 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 687 Temperature: 0.950000 Total energy: -1742.735286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.735286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.548977 (E_RNA) where: Base-Base interactions energy: -1209.181 where: short stacking energy: -488.345 Base-Backbone interact. energy: -3.157 local terms energy: -531.210785 where: bonds (distance) C4'-P energy: -98.993 bonds (distance) P-C4' energy: -102.349 flat angles C4'-P-C4' energy: -114.908 flat angles P-C4'-P energy: -75.749 tors. eta vs tors. theta energy: -139.211 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 687 Temperature: 1.000000 Total energy: -1746.833564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.833564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.063241 (E_RNA) where: Base-Base interactions energy: -1233.294 where: short stacking energy: -511.161 Base-Backbone interact. energy: -3.235 local terms energy: -511.534669 where: bonds (distance) C4'-P energy: -89.941 bonds (distance) P-C4' energy: -96.633 flat angles C4'-P-C4' energy: -116.996 flat angles P-C4'-P energy: -59.936 tors. eta vs tors. theta energy: -148.029 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 687 Temperature: 1.050000 Total energy: -1663.247328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.247328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.905270 (E_RNA) where: Base-Base interactions energy: -1153.034 where: short stacking energy: -484.949 Base-Backbone interact. energy: -0.621 local terms energy: -510.249971 where: bonds (distance) C4'-P energy: -100.980 bonds (distance) P-C4' energy: -89.848 flat angles C4'-P-C4' energy: -103.450 flat angles P-C4'-P energy: -72.441 tors. eta vs tors. theta energy: -143.531 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 687 Temperature: 1.100000 Total energy: -1554.155012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.155012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.165672 (E_RNA) where: Base-Base interactions energy: -1070.408 where: short stacking energy: -423.410 Base-Backbone interact. energy: -2.922 local terms energy: -490.835774 where: bonds (distance) C4'-P energy: -91.660 bonds (distance) P-C4' energy: -115.307 flat angles C4'-P-C4' energy: -104.472 flat angles P-C4'-P energy: -65.537 tors. eta vs tors. theta energy: -113.859 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 687 Temperature: 1.150000 Total energy: -1507.462518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.462518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.802337 (E_RNA) where: Base-Base interactions energy: -1063.919 where: short stacking energy: -445.132 Base-Backbone interact. energy: -4.104 local terms energy: -451.779443 where: bonds (distance) C4'-P energy: -89.818 bonds (distance) P-C4' energy: -86.312 flat angles C4'-P-C4' energy: -88.403 flat angles P-C4'-P energy: -63.362 tors. eta vs tors. theta energy: -123.885 Dist. restrs. and SS energy: 12.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 687 Temperature: 1.200000 Total energy: -1456.849678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.849678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.586585 (E_RNA) where: Base-Base interactions energy: -1003.100 where: short stacking energy: -410.186 Base-Backbone interact. energy: 4.479 local terms energy: -459.964961 where: bonds (distance) C4'-P energy: -94.969 bonds (distance) P-C4' energy: -89.571 flat angles C4'-P-C4' energy: -98.176 flat angles P-C4'-P energy: -58.576 tors. eta vs tors. theta energy: -118.673 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 687 Temperature: 1.250000 Total energy: -1414.756439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.756439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.563296 (E_RNA) where: Base-Base interactions energy: -992.933 where: short stacking energy: -389.964 Base-Backbone interact. energy: 5.139 local terms energy: -428.770064 where: bonds (distance) C4'-P energy: -79.475 bonds (distance) P-C4' energy: -91.249 flat angles C4'-P-C4' energy: -85.124 flat angles P-C4'-P energy: -63.666 tors. eta vs tors. theta energy: -109.256 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 687 Temperature: 1.300000 Total energy: -1235.172140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.172140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.519366 (E_RNA) where: Base-Base interactions energy: -872.102 where: short stacking energy: -337.492 Base-Backbone interact. energy: 2.552 local terms energy: -367.969531 where: bonds (distance) C4'-P energy: -89.063 bonds (distance) P-C4' energy: -82.801 flat angles C4'-P-C4' energy: -81.901 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -69.992 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 687 Temperature: 1.350000 Total energy: -1254.710410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.710410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.232692 (E_RNA) where: Base-Base interactions energy: -885.424 where: short stacking energy: -370.403 Base-Backbone interact. energy: 6.595 local terms energy: -379.403963 where: bonds (distance) C4'-P energy: -72.627 bonds (distance) P-C4' energy: -81.073 flat angles C4'-P-C4' energy: -87.482 flat angles P-C4'-P energy: -51.426 tors. eta vs tors. theta energy: -86.795 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 688 Temperature: 0.900000 Total energy: -1869.519001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.519001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.012201 (E_RNA) where: Base-Base interactions energy: -1291.932 where: short stacking energy: -569.965 Base-Backbone interact. energy: -1.935 local terms energy: -582.145832 where: bonds (distance) C4'-P energy: -104.124 bonds (distance) P-C4' energy: -99.526 flat angles C4'-P-C4' energy: -119.764 flat angles P-C4'-P energy: -78.687 tors. eta vs tors. theta energy: -180.044 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 688 Temperature: 0.950000 Total energy: -1769.374149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.374149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.927733 (E_RNA) where: Base-Base interactions energy: -1229.803 where: short stacking energy: -502.773 Base-Backbone interact. energy: 0.142 local terms energy: -541.266533 where: bonds (distance) C4'-P energy: -109.007 bonds (distance) P-C4' energy: -107.166 flat angles C4'-P-C4' energy: -102.316 flat angles P-C4'-P energy: -79.137 tors. eta vs tors. theta energy: -143.640 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 688 Temperature: 1.000000 Total energy: -1760.202623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.202623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.378607 (E_RNA) where: Base-Base interactions energy: -1245.251 where: short stacking energy: -511.450 Base-Backbone interact. energy: -3.545 local terms energy: -512.582701 where: bonds (distance) C4'-P energy: -98.188 bonds (distance) P-C4' energy: -96.029 flat angles C4'-P-C4' energy: -109.278 flat angles P-C4'-P energy: -57.045 tors. eta vs tors. theta energy: -152.042 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 688 Temperature: 1.050000 Total energy: -1647.519484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.519484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.653256 (E_RNA) where: Base-Base interactions energy: -1126.564 where: short stacking energy: -487.253 Base-Backbone interact. energy: -0.695 local terms energy: -521.393890 where: bonds (distance) C4'-P energy: -87.012 bonds (distance) P-C4' energy: -99.635 flat angles C4'-P-C4' energy: -106.471 flat angles P-C4'-P energy: -75.501 tors. eta vs tors. theta energy: -152.774 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 688 Temperature: 1.100000 Total energy: -1606.703525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.703525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.689218 (E_RNA) where: Base-Base interactions energy: -1142.645 where: short stacking energy: -461.030 Base-Backbone interact. energy: 4.408 local terms energy: -477.452471 where: bonds (distance) C4'-P energy: -88.304 bonds (distance) P-C4' energy: -92.934 flat angles C4'-P-C4' energy: -112.931 flat angles P-C4'-P energy: -69.733 tors. eta vs tors. theta energy: -113.551 Dist. restrs. and SS energy: 8.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 688 Temperature: 1.150000 Total energy: -1541.283809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.283809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.015980 (E_RNA) where: Base-Base interactions energy: -1101.982 where: short stacking energy: -446.698 Base-Backbone interact. energy: -0.900 local terms energy: -447.133813 where: bonds (distance) C4'-P energy: -86.757 bonds (distance) P-C4' energy: -85.711 flat angles C4'-P-C4' energy: -93.995 flat angles P-C4'-P energy: -54.312 tors. eta vs tors. theta energy: -126.359 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 688 Temperature: 1.200000 Total energy: -1433.584436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.584436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.952694 (E_RNA) where: Base-Base interactions energy: -1014.749 where: short stacking energy: -414.079 Base-Backbone interact. energy: -1.381 local terms energy: -420.823082 where: bonds (distance) C4'-P energy: -72.576 bonds (distance) P-C4' energy: -85.941 flat angles C4'-P-C4' energy: -87.034 flat angles P-C4'-P energy: -62.183 tors. eta vs tors. theta energy: -113.088 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 688 Temperature: 1.250000 Total energy: -1415.263699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.263699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.978798 (E_RNA) where: Base-Base interactions energy: -979.522 where: short stacking energy: -375.869 Base-Backbone interact. energy: -4.652 local terms energy: -433.804227 where: bonds (distance) C4'-P energy: -86.819 bonds (distance) P-C4' energy: -82.834 flat angles C4'-P-C4' energy: -103.129 flat angles P-C4'-P energy: -59.301 tors. eta vs tors. theta energy: -101.721 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 688 Temperature: 1.300000 Total energy: -1270.090480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.090480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.196717 (E_RNA) where: Base-Base interactions energy: -865.835 where: short stacking energy: -340.480 Base-Backbone interact. energy: 1.103 local terms energy: -409.465153 where: bonds (distance) C4'-P energy: -86.068 bonds (distance) P-C4' energy: -86.219 flat angles C4'-P-C4' energy: -95.624 flat angles P-C4'-P energy: -51.769 tors. eta vs tors. theta energy: -89.785 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 688 Temperature: 1.350000 Total energy: -1304.625183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.625183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.369650 (E_RNA) where: Base-Base interactions energy: -903.238 where: short stacking energy: -357.440 Base-Backbone interact. energy: 1.744 local terms energy: -405.875361 where: bonds (distance) C4'-P energy: -81.968 bonds (distance) P-C4' energy: -94.500 flat angles C4'-P-C4' energy: -93.234 flat angles P-C4'-P energy: -53.045 tors. eta vs tors. theta energy: -83.129 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 689 Temperature: 0.900000 Total energy: -1907.575681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.575681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.952532 (E_RNA) where: Base-Base interactions energy: -1343.598 where: short stacking energy: -567.358 Base-Backbone interact. energy: -2.095 local terms energy: -569.259233 where: bonds (distance) C4'-P energy: -92.999 bonds (distance) P-C4' energy: -110.836 flat angles C4'-P-C4' energy: -117.483 flat angles P-C4'-P energy: -79.456 tors. eta vs tors. theta energy: -168.485 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 689 Temperature: 0.950000 Total energy: -1792.645048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.645048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.174647 (E_RNA) where: Base-Base interactions energy: -1247.524 where: short stacking energy: -516.236 Base-Backbone interact. energy: -1.709 local terms energy: -543.941045 where: bonds (distance) C4'-P energy: -103.442 bonds (distance) P-C4' energy: -109.982 flat angles C4'-P-C4' energy: -104.717 flat angles P-C4'-P energy: -73.183 tors. eta vs tors. theta energy: -152.617 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 689 Temperature: 1.000000 Total energy: -1737.584852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.584852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.752345 (E_RNA) where: Base-Base interactions energy: -1219.835 where: short stacking energy: -493.302 Base-Backbone interact. energy: -0.706 local terms energy: -518.211176 where: bonds (distance) C4'-P energy: -94.781 bonds (distance) P-C4' energy: -83.871 flat angles C4'-P-C4' energy: -118.865 flat angles P-C4'-P energy: -75.320 tors. eta vs tors. theta energy: -145.375 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 689 Temperature: 1.050000 Total energy: -1703.751863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.751863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.921896 (E_RNA) where: Base-Base interactions energy: -1184.217 where: short stacking energy: -506.384 Base-Backbone interact. energy: 2.067 local terms energy: -522.772584 where: bonds (distance) C4'-P energy: -98.670 bonds (distance) P-C4' energy: -91.216 flat angles C4'-P-C4' energy: -114.916 flat angles P-C4'-P energy: -71.528 tors. eta vs tors. theta energy: -146.442 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 689 Temperature: 1.100000 Total energy: -1589.948352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.948352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.599387 (E_RNA) where: Base-Base interactions energy: -1103.345 where: short stacking energy: -432.906 Base-Backbone interact. energy: -1.800 local terms energy: -489.454596 where: bonds (distance) C4'-P energy: -83.313 bonds (distance) P-C4' energy: -105.454 flat angles C4'-P-C4' energy: -107.498 flat angles P-C4'-P energy: -75.821 tors. eta vs tors. theta energy: -117.369 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 689 Temperature: 1.150000 Total energy: -1505.844351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.844351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.997110 (E_RNA) where: Base-Base interactions energy: -1058.664 where: short stacking energy: -421.961 Base-Backbone interact. energy: -2.890 local terms energy: -446.443104 where: bonds (distance) C4'-P energy: -97.531 bonds (distance) P-C4' energy: -83.366 flat angles C4'-P-C4' energy: -94.068 flat angles P-C4'-P energy: -61.644 tors. eta vs tors. theta energy: -109.834 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 689 Temperature: 1.200000 Total energy: -1513.349300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.349300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.446791 (E_RNA) where: Base-Base interactions energy: -1074.388 where: short stacking energy: -443.615 Base-Backbone interact. energy: 1.335 local terms energy: -447.393702 where: bonds (distance) C4'-P energy: -79.323 bonds (distance) P-C4' energy: -81.368 flat angles C4'-P-C4' energy: -99.331 flat angles P-C4'-P energy: -57.699 tors. eta vs tors. theta energy: -129.673 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 689 Temperature: 1.250000 Total energy: -1408.500451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.500451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.034935 (E_RNA) where: Base-Base interactions energy: -959.319 where: short stacking energy: -403.344 Base-Backbone interact. energy: 3.446 local terms energy: -454.162489 where: bonds (distance) C4'-P energy: -90.340 bonds (distance) P-C4' energy: -79.108 flat angles C4'-P-C4' energy: -103.364 flat angles P-C4'-P energy: -69.309 tors. eta vs tors. theta energy: -112.042 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 689 Temperature: 1.300000 Total energy: -1303.562948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.562948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.412055 (E_RNA) where: Base-Base interactions energy: -924.974 where: short stacking energy: -377.098 Base-Backbone interact. energy: 2.110 local terms energy: -383.548832 where: bonds (distance) C4'-P energy: -67.090 bonds (distance) P-C4' energy: -70.973 flat angles C4'-P-C4' energy: -94.761 flat angles P-C4'-P energy: -54.819 tors. eta vs tors. theta energy: -95.905 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 689 Temperature: 1.350000 Total energy: -1252.742250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.742250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.577015 (E_RNA) where: Base-Base interactions energy: -857.068 where: short stacking energy: -327.004 Base-Backbone interact. energy: -3.376 local terms energy: -395.133178 where: bonds (distance) C4'-P energy: -78.778 bonds (distance) P-C4' energy: -80.490 flat angles C4'-P-C4' energy: -95.924 flat angles P-C4'-P energy: -61.943 tors. eta vs tors. theta energy: -77.999 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 690 Temperature: 0.900000 Total energy: -1881.706367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.706367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.214813 (E_RNA) where: Base-Base interactions energy: -1326.415 where: short stacking energy: -557.059 Base-Backbone interact. energy: -1.837 local terms energy: -560.963104 where: bonds (distance) C4'-P energy: -105.397 bonds (distance) P-C4' energy: -99.090 flat angles C4'-P-C4' energy: -118.026 flat angles P-C4'-P energy: -73.571 tors. eta vs tors. theta energy: -164.880 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 690 Temperature: 0.950000 Total energy: -1815.773486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.773486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.213600 (E_RNA) where: Base-Base interactions energy: -1264.146 where: short stacking energy: -528.931 Base-Backbone interact. energy: 0.335 local terms energy: -553.402907 where: bonds (distance) C4'-P energy: -100.280 bonds (distance) P-C4' energy: -103.645 flat angles C4'-P-C4' energy: -112.648 flat angles P-C4'-P energy: -77.323 tors. eta vs tors. theta energy: -159.507 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 690 Temperature: 1.000000 Total energy: -1719.854607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.854607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.595484 (E_RNA) where: Base-Base interactions energy: -1180.830 where: short stacking energy: -480.747 Base-Backbone interact. energy: -2.211 local terms energy: -538.554315 where: bonds (distance) C4'-P energy: -99.736 bonds (distance) P-C4' energy: -101.062 flat angles C4'-P-C4' energy: -112.313 flat angles P-C4'-P energy: -77.333 tors. eta vs tors. theta energy: -148.112 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 690 Temperature: 1.050000 Total energy: -1680.335488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.335488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.326572 (E_RNA) where: Base-Base interactions energy: -1153.348 where: short stacking energy: -489.774 Base-Backbone interact. energy: -1.322 local terms energy: -527.656650 where: bonds (distance) C4'-P energy: -92.977 bonds (distance) P-C4' energy: -95.598 flat angles C4'-P-C4' energy: -113.399 flat angles P-C4'-P energy: -77.046 tors. eta vs tors. theta energy: -148.637 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 690 Temperature: 1.100000 Total energy: -1543.008647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.008647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.327481 (E_RNA) where: Base-Base interactions energy: -1080.118 where: short stacking energy: -447.338 Base-Backbone interact. energy: -0.784 local terms energy: -463.425237 where: bonds (distance) C4'-P energy: -80.112 bonds (distance) P-C4' energy: -87.917 flat angles C4'-P-C4' energy: -106.650 flat angles P-C4'-P energy: -66.908 tors. eta vs tors. theta energy: -121.838 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 690 Temperature: 1.150000 Total energy: -1528.681077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.681077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.684715 (E_RNA) where: Base-Base interactions energy: -1096.019 where: short stacking energy: -428.293 Base-Backbone interact. energy: 2.116 local terms energy: -440.781656 where: bonds (distance) C4'-P energy: -87.631 bonds (distance) P-C4' energy: -88.493 flat angles C4'-P-C4' energy: -92.157 flat angles P-C4'-P energy: -62.028 tors. eta vs tors. theta energy: -110.472 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 690 Temperature: 1.200000 Total energy: -1443.944683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.944683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.633585 (E_RNA) where: Base-Base interactions energy: -1034.171 where: short stacking energy: -395.853 Base-Backbone interact. energy: 3.885 local terms energy: -425.347456 where: bonds (distance) C4'-P energy: -69.671 bonds (distance) P-C4' energy: -84.274 flat angles C4'-P-C4' energy: -98.730 flat angles P-C4'-P energy: -60.709 tors. eta vs tors. theta energy: -111.964 Dist. restrs. and SS energy: 11.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 690 Temperature: 1.250000 Total energy: -1414.268289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.268289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.484472 (E_RNA) where: Base-Base interactions energy: -997.194 where: short stacking energy: -401.539 Base-Backbone interact. energy: 5.284 local terms energy: -423.574647 where: bonds (distance) C4'-P energy: -82.606 bonds (distance) P-C4' energy: -94.342 flat angles C4'-P-C4' energy: -104.277 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -109.674 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 690 Temperature: 1.300000 Total energy: -1342.970911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.970911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.257632 (E_RNA) where: Base-Base interactions energy: -919.572 where: short stacking energy: -352.347 Base-Backbone interact. energy: -2.506 local terms energy: -427.179077 where: bonds (distance) C4'-P energy: -86.042 bonds (distance) P-C4' energy: -92.226 flat angles C4'-P-C4' energy: -85.549 flat angles P-C4'-P energy: -61.411 tors. eta vs tors. theta energy: -101.951 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 690 Temperature: 1.350000 Total energy: -1285.742100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.742100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.065135 (E_RNA) where: Base-Base interactions energy: -891.916 where: short stacking energy: -358.097 Base-Backbone interact. energy: -1.897 local terms energy: -394.252048 where: bonds (distance) C4'-P energy: -84.069 bonds (distance) P-C4' energy: -83.235 flat angles C4'-P-C4' energy: -73.010 flat angles P-C4'-P energy: -66.209 tors. eta vs tors. theta energy: -87.729 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 691 Temperature: 0.900000 Total energy: -1880.233495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.233495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.879360 (E_RNA) where: Base-Base interactions energy: -1323.100 where: short stacking energy: -553.281 Base-Backbone interact. energy: -0.276 local terms energy: -564.503323 where: bonds (distance) C4'-P energy: -109.337 bonds (distance) P-C4' energy: -100.422 flat angles C4'-P-C4' energy: -109.438 flat angles P-C4'-P energy: -76.168 tors. eta vs tors. theta energy: -169.138 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 691 Temperature: 0.950000 Total energy: -1792.726457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.726457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.301961 (E_RNA) where: Base-Base interactions energy: -1250.543 where: short stacking energy: -520.803 Base-Backbone interact. energy: -0.546 local terms energy: -543.213091 where: bonds (distance) C4'-P energy: -100.569 bonds (distance) P-C4' energy: -96.890 flat angles C4'-P-C4' energy: -110.387 flat angles P-C4'-P energy: -78.887 tors. eta vs tors. theta energy: -156.480 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 691 Temperature: 1.000000 Total energy: -1704.064733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.064733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.963027 (E_RNA) where: Base-Base interactions energy: -1183.853 where: short stacking energy: -481.773 Base-Backbone interact. energy: 2.513 local terms energy: -524.622884 where: bonds (distance) C4'-P energy: -90.073 bonds (distance) P-C4' energy: -108.090 flat angles C4'-P-C4' energy: -109.810 flat angles P-C4'-P energy: -75.106 tors. eta vs tors. theta energy: -141.545 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 691 Temperature: 1.050000 Total energy: -1662.288921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.288921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.633326 (E_RNA) where: Base-Base interactions energy: -1149.724 where: short stacking energy: -491.389 Base-Backbone interact. energy: -4.780 local terms energy: -509.129606 where: bonds (distance) C4'-P energy: -100.670 bonds (distance) P-C4' energy: -90.598 flat angles C4'-P-C4' energy: -104.847 flat angles P-C4'-P energy: -68.689 tors. eta vs tors. theta energy: -144.326 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 691 Temperature: 1.100000 Total energy: -1551.263789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.263789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.310082 (E_RNA) where: Base-Base interactions energy: -1076.963 where: short stacking energy: -431.104 Base-Backbone interact. energy: -3.059 local terms energy: -472.287888 where: bonds (distance) C4'-P energy: -88.884 bonds (distance) P-C4' energy: -83.843 flat angles C4'-P-C4' energy: -114.520 flat angles P-C4'-P energy: -74.195 tors. eta vs tors. theta energy: -110.846 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 691 Temperature: 1.150000 Total energy: -1525.259958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.259958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.131170 (E_RNA) where: Base-Base interactions energy: -1060.730 where: short stacking energy: -423.782 Base-Backbone interact. energy: -1.336 local terms energy: -468.065537 where: bonds (distance) C4'-P energy: -79.766 bonds (distance) P-C4' energy: -102.890 flat angles C4'-P-C4' energy: -96.572 flat angles P-C4'-P energy: -71.693 tors. eta vs tors. theta energy: -117.144 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 691 Temperature: 1.200000 Total energy: -1475.014424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.014424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.719187 (E_RNA) where: Base-Base interactions energy: -1009.759 where: short stacking energy: -406.653 Base-Backbone interact. energy: -0.230 local terms energy: -473.729692 where: bonds (distance) C4'-P energy: -94.052 bonds (distance) P-C4' energy: -93.175 flat angles C4'-P-C4' energy: -105.713 flat angles P-C4'-P energy: -65.184 tors. eta vs tors. theta energy: -115.604 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 691 Temperature: 1.250000 Total energy: -1384.651014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.651014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.137058 (E_RNA) where: Base-Base interactions energy: -963.152 where: short stacking energy: -416.652 Base-Backbone interact. energy: -0.435 local terms energy: -426.550394 where: bonds (distance) C4'-P energy: -84.705 bonds (distance) P-C4' energy: -81.850 flat angles C4'-P-C4' energy: -89.915 flat angles P-C4'-P energy: -64.667 tors. eta vs tors. theta energy: -105.413 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 691 Temperature: 1.300000 Total energy: -1300.392430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.392430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.352010 (E_RNA) where: Base-Base interactions energy: -873.202 where: short stacking energy: -341.513 Base-Backbone interact. energy: -1.513 local terms energy: -433.637021 where: bonds (distance) C4'-P energy: -95.284 bonds (distance) P-C4' energy: -84.159 flat angles C4'-P-C4' energy: -96.902 flat angles P-C4'-P energy: -72.181 tors. eta vs tors. theta energy: -85.111 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 691 Temperature: 1.350000 Total energy: -1263.810594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.810594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.292041 (E_RNA) where: Base-Base interactions energy: -893.765 where: short stacking energy: -358.609 Base-Backbone interact. energy: 0.805 local terms energy: -373.332617 where: bonds (distance) C4'-P energy: -72.375 bonds (distance) P-C4' energy: -81.525 flat angles C4'-P-C4' energy: -98.168 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -82.925 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 692 Temperature: 0.900000 Total energy: -1907.277499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.277499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.433026 (E_RNA) where: Base-Base interactions energy: -1337.408 where: short stacking energy: -584.398 Base-Backbone interact. energy: -2.300 local terms energy: -575.725074 where: bonds (distance) C4'-P energy: -99.771 bonds (distance) P-C4' energy: -107.649 flat angles C4'-P-C4' energy: -118.912 flat angles P-C4'-P energy: -77.583 tors. eta vs tors. theta energy: -171.811 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 692 Temperature: 0.950000 Total energy: -1821.698058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.698058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.716598 (E_RNA) where: Base-Base interactions energy: -1283.141 where: short stacking energy: -528.189 Base-Backbone interact. energy: -2.877 local terms energy: -538.698560 where: bonds (distance) C4'-P energy: -102.380 bonds (distance) P-C4' energy: -96.063 flat angles C4'-P-C4' energy: -105.305 flat angles P-C4'-P energy: -77.187 tors. eta vs tors. theta energy: -157.763 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 692 Temperature: 1.000000 Total energy: -1711.692833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.692833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.413424 (E_RNA) where: Base-Base interactions energy: -1193.241 where: short stacking energy: -510.802 Base-Backbone interact. energy: 2.171 local terms energy: -521.342846 where: bonds (distance) C4'-P energy: -105.693 bonds (distance) P-C4' energy: -92.349 flat angles C4'-P-C4' energy: -115.451 flat angles P-C4'-P energy: -64.916 tors. eta vs tors. theta energy: -142.933 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 692 Temperature: 1.050000 Total energy: -1684.740868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.740868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.170955 (E_RNA) where: Base-Base interactions energy: -1176.272 where: short stacking energy: -466.751 Base-Backbone interact. energy: -2.785 local terms energy: -507.113238 where: bonds (distance) C4'-P energy: -90.141 bonds (distance) P-C4' energy: -105.184 flat angles C4'-P-C4' energy: -111.624 flat angles P-C4'-P energy: -64.759 tors. eta vs tors. theta energy: -135.405 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 692 Temperature: 1.100000 Total energy: -1564.388009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.388009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.274671 (E_RNA) where: Base-Base interactions energy: -1092.593 where: short stacking energy: -449.564 Base-Backbone interact. energy: 0.047 local terms energy: -472.728521 where: bonds (distance) C4'-P energy: -87.423 bonds (distance) P-C4' energy: -97.260 flat angles C4'-P-C4' energy: -113.233 flat angles P-C4'-P energy: -57.836 tors. eta vs tors. theta energy: -116.977 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 692 Temperature: 1.150000 Total energy: -1511.001909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.001909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.920337 (E_RNA) where: Base-Base interactions energy: -1063.800 where: short stacking energy: -416.396 Base-Backbone interact. energy: 0.566 local terms energy: -454.687069 where: bonds (distance) C4'-P energy: -88.394 bonds (distance) P-C4' energy: -82.429 flat angles C4'-P-C4' energy: -103.250 flat angles P-C4'-P energy: -56.261 tors. eta vs tors. theta energy: -124.352 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 692 Temperature: 1.200000 Total energy: -1470.400859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.400859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.158250 (E_RNA) where: Base-Base interactions energy: -1019.348 where: short stacking energy: -404.381 Base-Backbone interact. energy: -2.232 local terms energy: -453.577984 where: bonds (distance) C4'-P energy: -88.967 bonds (distance) P-C4' energy: -78.615 flat angles C4'-P-C4' energy: -109.827 flat angles P-C4'-P energy: -61.254 tors. eta vs tors. theta energy: -114.915 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 692 Temperature: 1.250000 Total energy: -1375.853813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.853813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.863631 (E_RNA) where: Base-Base interactions energy: -958.870 where: short stacking energy: -382.829 Base-Backbone interact. energy: 2.623 local terms energy: -426.615805 where: bonds (distance) C4'-P energy: -91.504 bonds (distance) P-C4' energy: -84.511 flat angles C4'-P-C4' energy: -94.828 flat angles P-C4'-P energy: -57.323 tors. eta vs tors. theta energy: -98.450 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 692 Temperature: 1.300000 Total energy: -1281.061143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.061143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.395521 (E_RNA) where: Base-Base interactions energy: -886.665 where: short stacking energy: -353.116 Base-Backbone interact. energy: -2.375 local terms energy: -394.354708 where: bonds (distance) C4'-P energy: -86.151 bonds (distance) P-C4' energy: -98.568 flat angles C4'-P-C4' energy: -81.031 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -78.536 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 692 Temperature: 1.350000 Total energy: -1230.377354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.377354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.489254 (E_RNA) where: Base-Base interactions energy: -852.386 where: short stacking energy: -346.274 Base-Backbone interact. energy: 4.173 local terms energy: -389.276314 where: bonds (distance) C4'-P energy: -85.528 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -96.157 flat angles P-C4'-P energy: -59.544 tors. eta vs tors. theta energy: -80.729 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 693 Temperature: 0.900000 Total energy: -1889.912355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.912355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.929253 (E_RNA) where: Base-Base interactions energy: -1313.741 where: short stacking energy: -570.749 Base-Backbone interact. energy: -2.771 local terms energy: -579.417188 where: bonds (distance) C4'-P energy: -93.667 bonds (distance) P-C4' energy: -112.113 flat angles C4'-P-C4' energy: -115.228 flat angles P-C4'-P energy: -86.527 tors. eta vs tors. theta energy: -171.883 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 693 Temperature: 0.950000 Total energy: -1827.577633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.577633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.960893 (E_RNA) where: Base-Base interactions energy: -1280.531 where: short stacking energy: -533.113 Base-Backbone interact. energy: -0.779 local terms energy: -547.650059 where: bonds (distance) C4'-P energy: -107.816 bonds (distance) P-C4' energy: -93.979 flat angles C4'-P-C4' energy: -121.226 flat angles P-C4'-P energy: -73.815 tors. eta vs tors. theta energy: -150.813 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 693 Temperature: 1.000000 Total energy: -1726.857559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.857559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.728888 (E_RNA) where: Base-Base interactions energy: -1200.187 where: short stacking energy: -518.125 Base-Backbone interact. energy: 1.942 local terms energy: -530.483157 where: bonds (distance) C4'-P energy: -88.084 bonds (distance) P-C4' energy: -95.265 flat angles C4'-P-C4' energy: -124.370 flat angles P-C4'-P energy: -72.939 tors. eta vs tors. theta energy: -149.825 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 693 Temperature: 1.050000 Total energy: -1643.315981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.315981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.373293 (E_RNA) where: Base-Base interactions energy: -1137.311 where: short stacking energy: -458.149 Base-Backbone interact. energy: -2.181 local terms energy: -504.880484 where: bonds (distance) C4'-P energy: -84.681 bonds (distance) P-C4' energy: -102.977 flat angles C4'-P-C4' energy: -111.459 flat angles P-C4'-P energy: -75.336 tors. eta vs tors. theta energy: -130.428 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 693 Temperature: 1.100000 Total energy: -1603.441720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.441720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.199778 (E_RNA) where: Base-Base interactions energy: -1114.865 where: short stacking energy: -433.554 Base-Backbone interact. energy: -0.926 local terms energy: -490.408555 where: bonds (distance) C4'-P energy: -86.524 bonds (distance) P-C4' energy: -107.761 flat angles C4'-P-C4' energy: -92.952 flat angles P-C4'-P energy: -78.036 tors. eta vs tors. theta energy: -125.136 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 693 Temperature: 1.150000 Total energy: -1535.050219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.050219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.444765 (E_RNA) where: Base-Base interactions energy: -1083.714 where: short stacking energy: -439.986 Base-Backbone interact. energy: -1.652 local terms energy: -459.078511 where: bonds (distance) C4'-P energy: -80.665 bonds (distance) P-C4' energy: -82.591 flat angles C4'-P-C4' energy: -102.615 flat angles P-C4'-P energy: -74.912 tors. eta vs tors. theta energy: -118.296 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 693 Temperature: 1.200000 Total energy: -1472.025712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.025712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.452500 (E_RNA) where: Base-Base interactions energy: -1049.898 where: short stacking energy: -449.749 Base-Backbone interact. energy: -1.413 local terms energy: -426.141774 where: bonds (distance) C4'-P energy: -93.638 bonds (distance) P-C4' energy: -67.860 flat angles C4'-P-C4' energy: -99.857 flat angles P-C4'-P energy: -46.936 tors. eta vs tors. theta energy: -117.851 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 693 Temperature: 1.250000 Total energy: -1296.058230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.058230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.132261 (E_RNA) where: Base-Base interactions energy: -932.948 where: short stacking energy: -353.763 Base-Backbone interact. energy: -3.673 local terms energy: -362.511020 where: bonds (distance) C4'-P energy: -65.008 bonds (distance) P-C4' energy: -97.334 flat angles C4'-P-C4' energy: -75.615 flat angles P-C4'-P energy: -45.587 tors. eta vs tors. theta energy: -78.967 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 693 Temperature: 1.300000 Total energy: -1353.804378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.804378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.427597 (E_RNA) where: Base-Base interactions energy: -910.597 where: short stacking energy: -380.089 Base-Backbone interact. energy: -0.039 local terms energy: -450.791692 where: bonds (distance) C4'-P energy: -95.257 bonds (distance) P-C4' energy: -97.037 flat angles C4'-P-C4' energy: -99.204 flat angles P-C4'-P energy: -63.611 tors. eta vs tors. theta energy: -95.683 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 693 Temperature: 1.350000 Total energy: -1270.649967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.649967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.874246 (E_RNA) where: Base-Base interactions energy: -868.564 where: short stacking energy: -335.422 Base-Backbone interact. energy: -0.607 local terms energy: -406.702972 where: bonds (distance) C4'-P energy: -76.444 bonds (distance) P-C4' energy: -94.520 flat angles C4'-P-C4' energy: -86.823 flat angles P-C4'-P energy: -60.649 tors. eta vs tors. theta energy: -88.267 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 694 Temperature: 0.900000 Total energy: -1904.748846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.748846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.831534 (E_RNA) where: Base-Base interactions energy: -1336.618 where: short stacking energy: -572.206 Base-Backbone interact. energy: -2.335 local terms energy: -572.877759 where: bonds (distance) C4'-P energy: -99.867 bonds (distance) P-C4' energy: -86.691 flat angles C4'-P-C4' energy: -127.753 flat angles P-C4'-P energy: -87.733 tors. eta vs tors. theta energy: -170.834 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 694 Temperature: 0.950000 Total energy: -1795.071947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.071947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.674738 (E_RNA) where: Base-Base interactions energy: -1246.186 where: short stacking energy: -514.452 Base-Backbone interact. energy: -2.713 local terms energy: -548.775967 where: bonds (distance) C4'-P energy: -102.011 bonds (distance) P-C4' energy: -109.560 flat angles C4'-P-C4' energy: -120.041 flat angles P-C4'-P energy: -62.666 tors. eta vs tors. theta energy: -154.497 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 694 Temperature: 1.000000 Total energy: -1736.177403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.177403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.722154 (E_RNA) where: Base-Base interactions energy: -1222.329 where: short stacking energy: -524.963 Base-Backbone interact. energy: 0.695 local terms energy: -516.088522 where: bonds (distance) C4'-P energy: -80.927 bonds (distance) P-C4' energy: -92.603 flat angles C4'-P-C4' energy: -114.084 flat angles P-C4'-P energy: -78.025 tors. eta vs tors. theta energy: -150.450 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 694 Temperature: 1.050000 Total energy: -1637.823910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.823910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.806232 (E_RNA) where: Base-Base interactions energy: -1140.008 where: short stacking energy: -478.223 Base-Backbone interact. energy: -1.376 local terms energy: -497.422457 where: bonds (distance) C4'-P energy: -103.270 bonds (distance) P-C4' energy: -84.974 flat angles C4'-P-C4' energy: -112.315 flat angles P-C4'-P energy: -64.311 tors. eta vs tors. theta energy: -132.553 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 694 Temperature: 1.100000 Total energy: -1608.363998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.363998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.800772 (E_RNA) where: Base-Base interactions energy: -1119.191 where: short stacking energy: -485.102 Base-Backbone interact. energy: -1.024 local terms energy: -495.585922 where: bonds (distance) C4'-P energy: -100.090 bonds (distance) P-C4' energy: -84.190 flat angles C4'-P-C4' energy: -107.561 flat angles P-C4'-P energy: -75.603 tors. eta vs tors. theta energy: -128.142 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 694 Temperature: 1.150000 Total energy: -1550.292587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.292587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.644457 (E_RNA) where: Base-Base interactions energy: -1116.725 where: short stacking energy: -443.970 Base-Backbone interact. energy: 2.290 local terms energy: -438.210023 where: bonds (distance) C4'-P energy: -85.077 bonds (distance) P-C4' energy: -83.589 flat angles C4'-P-C4' energy: -98.132 flat angles P-C4'-P energy: -62.358 tors. eta vs tors. theta energy: -109.054 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 694 Temperature: 1.200000 Total energy: -1442.877409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.877409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.549026 (E_RNA) where: Base-Base interactions energy: -990.779 where: short stacking energy: -402.782 Base-Backbone interact. energy: -0.546 local terms energy: -459.223626 where: bonds (distance) C4'-P energy: -91.619 bonds (distance) P-C4' energy: -100.409 flat angles C4'-P-C4' energy: -102.805 flat angles P-C4'-P energy: -51.296 tors. eta vs tors. theta energy: -113.094 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 694 Temperature: 1.250000 Total energy: -1398.211755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.211755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.649486 (E_RNA) where: Base-Base interactions energy: -963.706 where: short stacking energy: -383.820 Base-Backbone interact. energy: -3.225 local terms energy: -433.719214 where: bonds (distance) C4'-P energy: -80.081 bonds (distance) P-C4' energy: -83.847 flat angles C4'-P-C4' energy: -99.702 flat angles P-C4'-P energy: -67.003 tors. eta vs tors. theta energy: -103.086 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 694 Temperature: 1.300000 Total energy: -1323.409515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.409515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.482989 (E_RNA) where: Base-Base interactions energy: -909.172 where: short stacking energy: -358.148 Base-Backbone interact. energy: -0.704 local terms energy: -416.606628 where: bonds (distance) C4'-P energy: -78.933 bonds (distance) P-C4' energy: -98.746 flat angles C4'-P-C4' energy: -83.375 flat angles P-C4'-P energy: -61.103 tors. eta vs tors. theta energy: -94.449 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 694 Temperature: 1.350000 Total energy: -1241.203087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.203087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.310687 (E_RNA) where: Base-Base interactions energy: -894.794 where: short stacking energy: -382.047 Base-Backbone interact. energy: 4.474 local terms energy: -363.990556 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -84.332 flat angles C4'-P-C4' energy: -94.068 flat angles P-C4'-P energy: -59.754 tors. eta vs tors. theta energy: -80.114 Dist. restrs. and SS energy: 13.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 695 Temperature: 0.900000 Total energy: -1911.854670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.854670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.857510 (E_RNA) where: Base-Base interactions energy: -1322.552 where: short stacking energy: -574.687 Base-Backbone interact. energy: 0.809 local terms energy: -598.113921 where: bonds (distance) C4'-P energy: -92.815 bonds (distance) P-C4' energy: -113.591 flat angles C4'-P-C4' energy: -124.931 flat angles P-C4'-P energy: -90.521 tors. eta vs tors. theta energy: -176.255 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 695 Temperature: 0.950000 Total energy: -1780.795959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.795959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.318094 (E_RNA) where: Base-Base interactions energy: -1237.774 where: short stacking energy: -516.273 Base-Backbone interact. energy: -2.311 local terms energy: -542.233648 where: bonds (distance) C4'-P energy: -101.677 bonds (distance) P-C4' energy: -105.537 flat angles C4'-P-C4' energy: -110.663 flat angles P-C4'-P energy: -77.953 tors. eta vs tors. theta energy: -146.404 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 695 Temperature: 1.000000 Total energy: -1731.947171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.947171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.084854 (E_RNA) where: Base-Base interactions energy: -1189.310 where: short stacking energy: -509.388 Base-Backbone interact. energy: 0.335 local terms energy: -544.109891 where: bonds (distance) C4'-P energy: -101.779 bonds (distance) P-C4' energy: -107.920 flat angles C4'-P-C4' energy: -107.229 flat angles P-C4'-P energy: -76.362 tors. eta vs tors. theta energy: -150.821 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 695 Temperature: 1.050000 Total energy: -1661.882746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.882746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.030571 (E_RNA) where: Base-Base interactions energy: -1150.718 where: short stacking energy: -469.292 Base-Backbone interact. energy: -0.342 local terms energy: -511.971432 where: bonds (distance) C4'-P energy: -96.894 bonds (distance) P-C4' energy: -96.356 flat angles C4'-P-C4' energy: -108.636 flat angles P-C4'-P energy: -67.791 tors. eta vs tors. theta energy: -142.295 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 695 Temperature: 1.100000 Total energy: -1586.199022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.199022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.221125 (E_RNA) where: Base-Base interactions energy: -1104.478 where: short stacking energy: -452.475 Base-Backbone interact. energy: -3.071 local terms energy: -488.672051 where: bonds (distance) C4'-P energy: -87.032 bonds (distance) P-C4' energy: -105.546 flat angles C4'-P-C4' energy: -95.500 flat angles P-C4'-P energy: -60.893 tors. eta vs tors. theta energy: -139.701 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 695 Temperature: 1.150000 Total energy: -1531.698855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.698855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.193674 (E_RNA) where: Base-Base interactions energy: -1066.250 where: short stacking energy: -433.152 Base-Backbone interact. energy: 2.169 local terms energy: -470.112175 where: bonds (distance) C4'-P energy: -96.962 bonds (distance) P-C4' energy: -88.029 flat angles C4'-P-C4' energy: -100.776 flat angles P-C4'-P energy: -73.734 tors. eta vs tors. theta energy: -110.611 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 695 Temperature: 1.200000 Total energy: -1446.784052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.784052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.969482 (E_RNA) where: Base-Base interactions energy: -976.687 where: short stacking energy: -394.364 Base-Backbone interact. energy: -4.254 local terms energy: -474.028584 where: bonds (distance) C4'-P energy: -95.592 bonds (distance) P-C4' energy: -104.290 flat angles C4'-P-C4' energy: -92.003 flat angles P-C4'-P energy: -71.491 tors. eta vs tors. theta energy: -110.652 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 695 Temperature: 1.250000 Total energy: -1404.660263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.660263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.620701 (E_RNA) where: Base-Base interactions energy: -968.887 where: short stacking energy: -404.776 Base-Backbone interact. energy: 0.468 local terms energy: -439.200945 where: bonds (distance) C4'-P energy: -94.930 bonds (distance) P-C4' energy: -81.439 flat angles C4'-P-C4' energy: -85.923 flat angles P-C4'-P energy: -65.464 tors. eta vs tors. theta energy: -111.445 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 695 Temperature: 1.300000 Total energy: -1309.880518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.880518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.350200 (E_RNA) where: Base-Base interactions energy: -927.206 where: short stacking energy: -363.496 Base-Backbone interact. energy: 3.921 local terms energy: -388.065385 where: bonds (distance) C4'-P energy: -79.411 bonds (distance) P-C4' energy: -84.473 flat angles C4'-P-C4' energy: -99.301 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -81.459 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 695 Temperature: 1.350000 Total energy: -1183.474952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.474952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.899923 (E_RNA) where: Base-Base interactions energy: -817.921 where: short stacking energy: -306.239 Base-Backbone interact. energy: -1.175 local terms energy: -381.804736 where: bonds (distance) C4'-P energy: -70.682 bonds (distance) P-C4' energy: -86.365 flat angles C4'-P-C4' energy: -86.754 flat angles P-C4'-P energy: -64.701 tors. eta vs tors. theta energy: -73.303 Dist. restrs. and SS energy: 17.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 696 Temperature: 0.900000 Total energy: -1901.368982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.368982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.803808 (E_RNA) where: Base-Base interactions energy: -1332.209 where: short stacking energy: -566.801 Base-Backbone interact. energy: -1.964 local terms energy: -575.630919 where: bonds (distance) C4'-P energy: -101.647 bonds (distance) P-C4' energy: -107.717 flat angles C4'-P-C4' energy: -119.279 flat angles P-C4'-P energy: -78.257 tors. eta vs tors. theta energy: -168.731 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 696 Temperature: 0.950000 Total energy: -1760.696236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.696236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.290791 (E_RNA) where: Base-Base interactions energy: -1216.517 where: short stacking energy: -500.110 Base-Backbone interact. energy: -1.035 local terms energy: -544.739522 where: bonds (distance) C4'-P energy: -103.601 bonds (distance) P-C4' energy: -104.585 flat angles C4'-P-C4' energy: -114.759 flat angles P-C4'-P energy: -74.154 tors. eta vs tors. theta energy: -147.641 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 696 Temperature: 1.000000 Total energy: -1725.839604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.839604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.798423 (E_RNA) where: Base-Base interactions energy: -1198.037 where: short stacking energy: -522.492 Base-Backbone interact. energy: 1.154 local terms energy: -529.914837 where: bonds (distance) C4'-P energy: -108.149 bonds (distance) P-C4' energy: -93.599 flat angles C4'-P-C4' energy: -113.892 flat angles P-C4'-P energy: -65.556 tors. eta vs tors. theta energy: -148.717 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 696 Temperature: 1.050000 Total energy: -1629.467951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.467951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.651749 (E_RNA) where: Base-Base interactions energy: -1136.433 where: short stacking energy: -476.606 Base-Backbone interact. energy: -0.104 local terms energy: -494.114654 where: bonds (distance) C4'-P energy: -95.094 bonds (distance) P-C4' energy: -97.263 flat angles C4'-P-C4' energy: -101.488 flat angles P-C4'-P energy: -67.816 tors. eta vs tors. theta energy: -132.454 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 696 Temperature: 1.100000 Total energy: -1558.696803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.696803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.219394 (E_RNA) where: Base-Base interactions energy: -1114.083 where: short stacking energy: -448.728 Base-Backbone interact. energy: 3.770 local terms energy: -456.906608 where: bonds (distance) C4'-P energy: -91.932 bonds (distance) P-C4' energy: -81.666 flat angles C4'-P-C4' energy: -101.214 flat angles P-C4'-P energy: -57.607 tors. eta vs tors. theta energy: -124.489 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 696 Temperature: 1.150000 Total energy: -1573.086695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.086695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.675303 (E_RNA) where: Base-Base interactions energy: -1123.939 where: short stacking energy: -458.839 Base-Backbone interact. energy: -0.485 local terms energy: -450.251236 where: bonds (distance) C4'-P energy: -79.169 bonds (distance) P-C4' energy: -92.004 flat angles C4'-P-C4' energy: -102.141 flat angles P-C4'-P energy: -60.574 tors. eta vs tors. theta energy: -116.363 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 696 Temperature: 1.200000 Total energy: -1445.333461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.333461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.022603 (E_RNA) where: Base-Base interactions energy: -1016.682 where: short stacking energy: -409.004 Base-Backbone interact. energy: -4.402 local terms energy: -433.937868 where: bonds (distance) C4'-P energy: -78.366 bonds (distance) P-C4' energy: -85.799 flat angles C4'-P-C4' energy: -100.711 flat angles P-C4'-P energy: -61.596 tors. eta vs tors. theta energy: -107.466 Dist. restrs. and SS energy: 9.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 696 Temperature: 1.250000 Total energy: -1387.935704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.935704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.560894 (E_RNA) where: Base-Base interactions energy: -959.833 where: short stacking energy: -405.816 Base-Backbone interact. energy: 1.413 local terms energy: -434.140949 where: bonds (distance) C4'-P energy: -74.920 bonds (distance) P-C4' energy: -93.356 flat angles C4'-P-C4' energy: -96.145 flat angles P-C4'-P energy: -71.378 tors. eta vs tors. theta energy: -98.342 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 696 Temperature: 1.300000 Total energy: -1286.094378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.094378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.727041 (E_RNA) where: Base-Base interactions energy: -931.666 where: short stacking energy: -357.719 Base-Backbone interact. energy: -1.766 local terms energy: -355.295051 where: bonds (distance) C4'-P energy: -69.428 bonds (distance) P-C4' energy: -85.113 flat angles C4'-P-C4' energy: -78.452 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -82.709 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 696 Temperature: 1.350000 Total energy: -1170.906055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.906055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.230583 (E_RNA) where: Base-Base interactions energy: -853.012 where: short stacking energy: -334.442 Base-Backbone interact. energy: -3.079 local terms energy: -321.139316 where: bonds (distance) C4'-P energy: -72.779 bonds (distance) P-C4' energy: -66.510 flat angles C4'-P-C4' energy: -85.908 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 697 Temperature: 0.900000 Total energy: -1873.593490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.593490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.200393 (E_RNA) where: Base-Base interactions energy: -1318.922 where: short stacking energy: -572.948 Base-Backbone interact. energy: -0.012 local terms energy: -561.266297 where: bonds (distance) C4'-P energy: -85.954 bonds (distance) P-C4' energy: -101.053 flat angles C4'-P-C4' energy: -120.253 flat angles P-C4'-P energy: -80.513 tors. eta vs tors. theta energy: -173.494 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 697 Temperature: 0.950000 Total energy: -1760.426485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.426485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.071192 (E_RNA) where: Base-Base interactions energy: -1223.973 where: short stacking energy: -505.912 Base-Backbone interact. energy: -3.049 local terms energy: -535.048651 where: bonds (distance) C4'-P energy: -104.278 bonds (distance) P-C4' energy: -96.145 flat angles C4'-P-C4' energy: -114.417 flat angles P-C4'-P energy: -73.693 tors. eta vs tors. theta energy: -146.515 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 697 Temperature: 1.000000 Total energy: -1738.010919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.010919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.193320 (E_RNA) where: Base-Base interactions energy: -1187.219 where: short stacking energy: -503.758 Base-Backbone interact. energy: -2.176 local terms energy: -549.797844 where: bonds (distance) C4'-P energy: -87.711 bonds (distance) P-C4' energy: -102.933 flat angles C4'-P-C4' energy: -116.131 flat angles P-C4'-P energy: -84.450 tors. eta vs tors. theta energy: -158.572 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 697 Temperature: 1.050000 Total energy: -1615.248476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.248476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.703798 (E_RNA) where: Base-Base interactions energy: -1112.424 where: short stacking energy: -466.561 Base-Backbone interact. energy: 1.604 local terms energy: -505.883790 where: bonds (distance) C4'-P energy: -91.948 bonds (distance) P-C4' energy: -92.277 flat angles C4'-P-C4' energy: -102.867 flat angles P-C4'-P energy: -84.262 tors. eta vs tors. theta energy: -134.530 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 697 Temperature: 1.100000 Total energy: -1558.433125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.433125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.466930 (E_RNA) where: Base-Base interactions energy: -1084.023 where: short stacking energy: -452.189 Base-Backbone interact. energy: -0.931 local terms energy: -481.512506 where: bonds (distance) C4'-P energy: -99.215 bonds (distance) P-C4' energy: -81.012 flat angles C4'-P-C4' energy: -105.839 flat angles P-C4'-P energy: -76.659 tors. eta vs tors. theta energy: -118.788 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 697 Temperature: 1.150000 Total energy: -1587.037908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.037908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.068568 (E_RNA) where: Base-Base interactions energy: -1093.063 where: short stacking energy: -428.292 Base-Backbone interact. energy: -2.354 local terms energy: -493.651542 where: bonds (distance) C4'-P energy: -96.012 bonds (distance) P-C4' energy: -100.956 flat angles C4'-P-C4' energy: -98.314 flat angles P-C4'-P energy: -74.941 tors. eta vs tors. theta energy: -123.428 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 697 Temperature: 1.200000 Total energy: -1497.104885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.104885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.209088 (E_RNA) where: Base-Base interactions energy: -1073.214 where: short stacking energy: -441.794 Base-Backbone interact. energy: -2.448 local terms energy: -430.546463 where: bonds (distance) C4'-P energy: -81.541 bonds (distance) P-C4' energy: -77.663 flat angles C4'-P-C4' energy: -91.011 flat angles P-C4'-P energy: -61.719 tors. eta vs tors. theta energy: -118.613 Dist. restrs. and SS energy: 9.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 697 Temperature: 1.250000 Total energy: -1356.536668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.536668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.629056 (E_RNA) where: Base-Base interactions energy: -951.457 where: short stacking energy: -383.711 Base-Backbone interact. energy: -0.418 local terms energy: -407.753531 where: bonds (distance) C4'-P energy: -71.841 bonds (distance) P-C4' energy: -78.992 flat angles C4'-P-C4' energy: -103.295 flat angles P-C4'-P energy: -55.040 tors. eta vs tors. theta energy: -98.584 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 697 Temperature: 1.300000 Total energy: -1268.744658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.744658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.975539 (E_RNA) where: Base-Base interactions energy: -893.613 where: short stacking energy: -345.987 Base-Backbone interact. energy: 2.496 local terms energy: -381.858573 where: bonds (distance) C4'-P energy: -68.280 bonds (distance) P-C4' energy: -83.649 flat angles C4'-P-C4' energy: -85.402 flat angles P-C4'-P energy: -57.281 tors. eta vs tors. theta energy: -87.246 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 697 Temperature: 1.350000 Total energy: -1213.052281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.052281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.557958 (E_RNA) where: Base-Base interactions energy: -853.333 where: short stacking energy: -322.294 Base-Backbone interact. energy: -1.762 local terms energy: -366.463170 where: bonds (distance) C4'-P energy: -72.900 bonds (distance) P-C4' energy: -71.603 flat angles C4'-P-C4' energy: -90.720 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 698 Temperature: 0.900000 Total energy: -1859.489508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.489508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.814546 (E_RNA) where: Base-Base interactions energy: -1300.274 where: short stacking energy: -560.380 Base-Backbone interact. energy: -1.650 local terms energy: -563.890918 where: bonds (distance) C4'-P energy: -84.726 bonds (distance) P-C4' energy: -110.383 flat angles C4'-P-C4' energy: -117.542 flat angles P-C4'-P energy: -86.219 tors. eta vs tors. theta energy: -165.022 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 698 Temperature: 0.950000 Total energy: -1773.003114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.003114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.532996 (E_RNA) where: Base-Base interactions energy: -1239.908 where: short stacking energy: -508.007 Base-Backbone interact. energy: -1.918 local terms energy: -532.707043 where: bonds (distance) C4'-P energy: -91.498 bonds (distance) P-C4' energy: -104.018 flat angles C4'-P-C4' energy: -115.032 flat angles P-C4'-P energy: -72.293 tors. eta vs tors. theta energy: -149.866 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 698 Temperature: 1.000000 Total energy: -1727.876275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.876275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.200408 (E_RNA) where: Base-Base interactions energy: -1190.953 where: short stacking energy: -502.411 Base-Backbone interact. energy: -1.839 local terms energy: -536.408148 where: bonds (distance) C4'-P energy: -92.034 bonds (distance) P-C4' energy: -95.176 flat angles C4'-P-C4' energy: -108.448 flat angles P-C4'-P energy: -87.583 tors. eta vs tors. theta energy: -153.168 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 698 Temperature: 1.050000 Total energy: -1646.603467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.603467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.260640 (E_RNA) where: Base-Base interactions energy: -1114.966 where: short stacking energy: -454.831 Base-Backbone interact. energy: -2.419 local terms energy: -530.875729 where: bonds (distance) C4'-P energy: -98.324 bonds (distance) P-C4' energy: -104.840 flat angles C4'-P-C4' energy: -113.985 flat angles P-C4'-P energy: -86.038 tors. eta vs tors. theta energy: -127.688 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 698 Temperature: 1.100000 Total energy: -1616.098378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.098378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.752899 (E_RNA) where: Base-Base interactions energy: -1119.408 where: short stacking energy: -448.881 Base-Backbone interact. energy: -1.879 local terms energy: -497.466051 where: bonds (distance) C4'-P energy: -87.644 bonds (distance) P-C4' energy: -108.249 flat angles C4'-P-C4' energy: -106.109 flat angles P-C4'-P energy: -72.304 tors. eta vs tors. theta energy: -123.160 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 698 Temperature: 1.150000 Total energy: -1496.889613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.889613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.387741 (E_RNA) where: Base-Base interactions energy: -1038.157 where: short stacking energy: -421.492 Base-Backbone interact. energy: 4.603 local terms energy: -470.833849 where: bonds (distance) C4'-P energy: -95.699 bonds (distance) P-C4' energy: -96.523 flat angles C4'-P-C4' energy: -85.264 flat angles P-C4'-P energy: -76.194 tors. eta vs tors. theta energy: -117.154 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 698 Temperature: 1.200000 Total energy: -1485.108561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.108561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.732697 (E_RNA) where: Base-Base interactions energy: -1022.002 where: short stacking energy: -424.421 Base-Backbone interact. energy: -4.035 local terms energy: -467.695997 where: bonds (distance) C4'-P energy: -82.307 bonds (distance) P-C4' energy: -95.288 flat angles C4'-P-C4' energy: -104.962 flat angles P-C4'-P energy: -61.025 tors. eta vs tors. theta energy: -124.114 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 698 Temperature: 1.250000 Total energy: -1358.390623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.390623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.352544 (E_RNA) where: Base-Base interactions energy: -949.538 where: short stacking energy: -392.802 Base-Backbone interact. energy: 2.458 local terms energy: -414.272354 where: bonds (distance) C4'-P energy: -78.071 bonds (distance) P-C4' energy: -82.974 flat angles C4'-P-C4' energy: -80.727 flat angles P-C4'-P energy: -58.166 tors. eta vs tors. theta energy: -114.335 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 698 Temperature: 1.300000 Total energy: -1277.984119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.984119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.997651 (E_RNA) where: Base-Base interactions energy: -891.034 where: short stacking energy: -359.271 Base-Backbone interact. energy: 3.975 local terms energy: -393.939416 where: bonds (distance) C4'-P energy: -89.749 bonds (distance) P-C4' energy: -76.964 flat angles C4'-P-C4' energy: -88.082 flat angles P-C4'-P energy: -56.628 tors. eta vs tors. theta energy: -82.516 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 698 Temperature: 1.350000 Total energy: -1153.763637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.763637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.795305 (E_RNA) where: Base-Base interactions energy: -811.005 where: short stacking energy: -335.440 Base-Backbone interact. energy: 2.005 local terms energy: -354.795677 where: bonds (distance) C4'-P energy: -79.875 bonds (distance) P-C4' energy: -73.178 flat angles C4'-P-C4' energy: -78.641 flat angles P-C4'-P energy: -48.539 tors. eta vs tors. theta energy: -74.563 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 699 Temperature: 0.900000 Total energy: -1885.826969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.826969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.418450 (E_RNA) where: Base-Base interactions energy: -1305.072 where: short stacking energy: -571.828 Base-Backbone interact. energy: 2.157 local terms energy: -589.503781 where: bonds (distance) C4'-P energy: -107.861 bonds (distance) P-C4' energy: -108.774 flat angles C4'-P-C4' energy: -124.676 flat angles P-C4'-P energy: -76.680 tors. eta vs tors. theta energy: -171.512 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 699 Temperature: 0.950000 Total energy: -1805.351163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.351163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.842193 (E_RNA) where: Base-Base interactions energy: -1263.096 where: short stacking energy: -540.401 Base-Backbone interact. energy: -0.534 local terms energy: -543.212390 where: bonds (distance) C4'-P energy: -97.746 bonds (distance) P-C4' energy: -104.327 flat angles C4'-P-C4' energy: -112.994 flat angles P-C4'-P energy: -82.103 tors. eta vs tors. theta energy: -146.043 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 699 Temperature: 1.000000 Total energy: -1756.949537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.949537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.725867 (E_RNA) where: Base-Base interactions energy: -1192.234 where: short stacking energy: -509.433 Base-Backbone interact. energy: -0.609 local terms energy: -564.882557 where: bonds (distance) C4'-P energy: -91.449 bonds (distance) P-C4' energy: -110.577 flat angles C4'-P-C4' energy: -123.252 flat angles P-C4'-P energy: -82.758 tors. eta vs tors. theta energy: -156.847 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 699 Temperature: 1.050000 Total energy: -1665.025169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.025169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.851475 (E_RNA) where: Base-Base interactions energy: -1145.997 where: short stacking energy: -471.559 Base-Backbone interact. energy: -2.746 local terms energy: -518.109012 where: bonds (distance) C4'-P energy: -102.983 bonds (distance) P-C4' energy: -88.325 flat angles C4'-P-C4' energy: -115.917 flat angles P-C4'-P energy: -72.961 tors. eta vs tors. theta energy: -137.924 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 699 Temperature: 1.100000 Total energy: -1559.015938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.015938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.442088 (E_RNA) where: Base-Base interactions energy: -1064.885 where: short stacking energy: -445.621 Base-Backbone interact. energy: 2.617 local terms energy: -498.174557 where: bonds (distance) C4'-P energy: -100.166 bonds (distance) P-C4' energy: -80.019 flat angles C4'-P-C4' energy: -114.203 flat angles P-C4'-P energy: -74.452 tors. eta vs tors. theta energy: -129.334 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 699 Temperature: 1.150000 Total energy: -1542.616271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.616271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.985502 (E_RNA) where: Base-Base interactions energy: -1067.328 where: short stacking energy: -450.158 Base-Backbone interact. energy: -0.197 local terms energy: -483.460593 where: bonds (distance) C4'-P energy: -83.486 bonds (distance) P-C4' energy: -109.661 flat angles C4'-P-C4' energy: -102.572 flat angles P-C4'-P energy: -68.828 tors. eta vs tors. theta energy: -118.914 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 699 Temperature: 1.200000 Total energy: -1516.162176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.162176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.674399 (E_RNA) where: Base-Base interactions energy: -1079.172 where: short stacking energy: -452.180 Base-Backbone interact. energy: -0.105 local terms energy: -442.396798 where: bonds (distance) C4'-P energy: -93.332 bonds (distance) P-C4' energy: -76.334 flat angles C4'-P-C4' energy: -88.065 flat angles P-C4'-P energy: -69.772 tors. eta vs tors. theta energy: -114.894 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 699 Temperature: 1.250000 Total energy: -1376.827575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.827575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.384445 (E_RNA) where: Base-Base interactions energy: -969.801 where: short stacking energy: -405.012 Base-Backbone interact. energy: -1.301 local terms energy: -410.282347 where: bonds (distance) C4'-P energy: -75.696 bonds (distance) P-C4' energy: -73.256 flat angles C4'-P-C4' energy: -95.118 flat angles P-C4'-P energy: -64.999 tors. eta vs tors. theta energy: -101.213 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 699 Temperature: 1.300000 Total energy: -1309.704460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.704460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.247673 (E_RNA) where: Base-Base interactions energy: -874.990 where: short stacking energy: -357.630 Base-Backbone interact. energy: -2.540 local terms energy: -434.717755 where: bonds (distance) C4'-P energy: -85.219 bonds (distance) P-C4' energy: -85.157 flat angles C4'-P-C4' energy: -88.291 flat angles P-C4'-P energy: -74.920 tors. eta vs tors. theta energy: -101.130 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 699 Temperature: 1.350000 Total energy: -1170.108678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.108678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.106571 (E_RNA) where: Base-Base interactions energy: -804.823 where: short stacking energy: -306.338 Base-Backbone interact. energy: -2.035 local terms energy: -367.248656 where: bonds (distance) C4'-P energy: -78.457 bonds (distance) P-C4' energy: -85.303 flat angles C4'-P-C4' energy: -90.546 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -69.648 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 700 Temperature: 0.900000 Total energy: -1890.449635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.449635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.926015 (E_RNA) where: Base-Base interactions energy: -1327.576 where: short stacking energy: -569.306 Base-Backbone interact. energy: 4.530 local terms energy: -573.880037 where: bonds (distance) C4'-P energy: -98.644 bonds (distance) P-C4' energy: -96.244 flat angles C4'-P-C4' energy: -120.037 flat angles P-C4'-P energy: -81.150 tors. eta vs tors. theta energy: -177.805 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 700 Temperature: 0.950000 Total energy: -1802.947920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.947920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.758821 (E_RNA) where: Base-Base interactions energy: -1246.239 where: short stacking energy: -522.473 Base-Backbone interact. energy: 0.618 local terms energy: -559.138164 where: bonds (distance) C4'-P energy: -107.323 bonds (distance) P-C4' energy: -105.484 flat angles C4'-P-C4' energy: -115.538 flat angles P-C4'-P energy: -85.784 tors. eta vs tors. theta energy: -145.008 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 700 Temperature: 1.000000 Total energy: -1717.583677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.583677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.341431 (E_RNA) where: Base-Base interactions energy: -1160.932 where: short stacking energy: -500.567 Base-Backbone interact. energy: -4.175 local terms energy: -553.233884 where: bonds (distance) C4'-P energy: -89.820 bonds (distance) P-C4' energy: -108.714 flat angles C4'-P-C4' energy: -112.519 flat angles P-C4'-P energy: -83.077 tors. eta vs tors. theta energy: -159.103 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 700 Temperature: 1.050000 Total energy: -1689.987814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.987814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.426587 (E_RNA) where: Base-Base interactions energy: -1182.759 where: short stacking energy: -498.026 Base-Backbone interact. energy: 5.310 local terms energy: -513.977735 where: bonds (distance) C4'-P energy: -90.008 bonds (distance) P-C4' energy: -99.562 flat angles C4'-P-C4' energy: -109.808 flat angles P-C4'-P energy: -74.291 tors. eta vs tors. theta energy: -140.308 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 700 Temperature: 1.100000 Total energy: -1525.017390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.017390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.104644 (E_RNA) where: Base-Base interactions energy: -1107.362 where: short stacking energy: -444.093 Base-Backbone interact. energy: -2.104 local terms energy: -422.639523 where: bonds (distance) C4'-P energy: -82.415 bonds (distance) P-C4' energy: -60.764 flat angles C4'-P-C4' energy: -110.836 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -119.754 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 700 Temperature: 1.150000 Total energy: -1515.717536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.717536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.082998 (E_RNA) where: Base-Base interactions energy: -1038.716 where: short stacking energy: -417.708 Base-Backbone interact. energy: -1.472 local terms energy: -477.895531 where: bonds (distance) C4'-P energy: -86.773 bonds (distance) P-C4' energy: -92.294 flat angles C4'-P-C4' energy: -107.761 flat angles P-C4'-P energy: -64.225 tors. eta vs tors. theta energy: -126.842 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 700 Temperature: 1.200000 Total energy: -1500.958553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.958553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.711399 (E_RNA) where: Base-Base interactions energy: -1021.057 where: short stacking energy: -412.568 Base-Backbone interact. energy: -1.441 local terms energy: -486.213622 where: bonds (distance) C4'-P energy: -95.252 bonds (distance) P-C4' energy: -94.745 flat angles C4'-P-C4' energy: -98.998 flat angles P-C4'-P energy: -75.146 tors. eta vs tors. theta energy: -122.072 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 700 Temperature: 1.250000 Total energy: -1365.541696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.541696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.596956 (E_RNA) where: Base-Base interactions energy: -952.911 where: short stacking energy: -390.191 Base-Backbone interact. energy: -4.317 local terms energy: -413.368618 where: bonds (distance) C4'-P energy: -84.207 bonds (distance) P-C4' energy: -87.131 flat angles C4'-P-C4' energy: -91.741 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -102.133 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 700 Temperature: 1.300000 Total energy: -1310.779295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.779295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.151596 (E_RNA) where: Base-Base interactions energy: -922.313 where: short stacking energy: -355.805 Base-Backbone interact. energy: 1.596 local terms energy: -395.434341 where: bonds (distance) C4'-P energy: -76.454 bonds (distance) P-C4' energy: -91.492 flat angles C4'-P-C4' energy: -92.345 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -89.991 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 700 Temperature: 1.350000 Total energy: -1124.375508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.375508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.092700 (E_RNA) where: Base-Base interactions energy: -755.028 where: short stacking energy: -290.977 Base-Backbone interact. energy: -2.233 local terms energy: -379.832062 where: bonds (distance) C4'-P energy: -88.472 bonds (distance) P-C4' energy: -83.662 flat angles C4'-P-C4' energy: -93.797 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: 12.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 701 Temperature: 0.900000 Total energy: -1870.950739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.950739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.852397 (E_RNA) where: Base-Base interactions energy: -1305.796 where: short stacking energy: -561.614 Base-Backbone interact. energy: 3.085 local terms energy: -575.141143 where: bonds (distance) C4'-P energy: -105.938 bonds (distance) P-C4' energy: -106.404 flat angles C4'-P-C4' energy: -122.382 flat angles P-C4'-P energy: -74.483 tors. eta vs tors. theta energy: -165.936 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 701 Temperature: 0.950000 Total energy: -1812.236017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.236017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.960493 (E_RNA) where: Base-Base interactions energy: -1252.736 where: short stacking energy: -521.871 Base-Backbone interact. energy: -0.261 local terms energy: -559.963519 where: bonds (distance) C4'-P energy: -90.995 bonds (distance) P-C4' energy: -111.395 flat angles C4'-P-C4' energy: -116.493 flat angles P-C4'-P energy: -83.289 tors. eta vs tors. theta energy: -157.790 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 701 Temperature: 1.000000 Total energy: -1748.143371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.143371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.954931 (E_RNA) where: Base-Base interactions energy: -1239.614 where: short stacking energy: -513.035 Base-Backbone interact. energy: -0.401 local terms energy: -508.939658 where: bonds (distance) C4'-P energy: -96.781 bonds (distance) P-C4' energy: -83.811 flat angles C4'-P-C4' energy: -115.248 flat angles P-C4'-P energy: -62.190 tors. eta vs tors. theta energy: -150.908 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 701 Temperature: 1.050000 Total energy: -1663.315154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.315154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.479001 (E_RNA) where: Base-Base interactions energy: -1150.558 where: short stacking energy: -501.969 Base-Backbone interact. energy: -0.368 local terms energy: -515.553321 where: bonds (distance) C4'-P energy: -97.314 bonds (distance) P-C4' energy: -89.076 flat angles C4'-P-C4' energy: -109.352 flat angles P-C4'-P energy: -74.606 tors. eta vs tors. theta energy: -145.206 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 701 Temperature: 1.100000 Total energy: -1574.804091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.804091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.287307 (E_RNA) where: Base-Base interactions energy: -1093.617 where: short stacking energy: -448.796 Base-Backbone interact. energy: -5.475 local terms energy: -484.195655 where: bonds (distance) C4'-P energy: -78.510 bonds (distance) P-C4' energy: -107.051 flat angles C4'-P-C4' energy: -104.534 flat angles P-C4'-P energy: -66.838 tors. eta vs tors. theta energy: -127.262 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 701 Temperature: 1.150000 Total energy: -1541.874392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.874392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.731327 (E_RNA) where: Base-Base interactions energy: -1087.898 where: short stacking energy: -448.029 Base-Backbone interact. energy: -1.104 local terms energy: -459.729597 where: bonds (distance) C4'-P energy: -90.678 bonds (distance) P-C4' energy: -94.294 flat angles C4'-P-C4' energy: -95.358 flat angles P-C4'-P energy: -65.141 tors. eta vs tors. theta energy: -114.258 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 701 Temperature: 1.200000 Total energy: -1497.746735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.746735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.588661 (E_RNA) where: Base-Base interactions energy: -1022.610 where: short stacking energy: -436.818 Base-Backbone interact. energy: 2.203 local terms energy: -482.181954 where: bonds (distance) C4'-P energy: -87.418 bonds (distance) P-C4' energy: -92.561 flat angles C4'-P-C4' energy: -96.780 flat angles P-C4'-P energy: -76.559 tors. eta vs tors. theta energy: -128.865 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 701 Temperature: 1.250000 Total energy: -1389.912039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.912039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.966841 (E_RNA) where: Base-Base interactions energy: -930.389 where: short stacking energy: -376.031 Base-Backbone interact. energy: -1.687 local terms energy: -461.891788 where: bonds (distance) C4'-P energy: -101.531 bonds (distance) P-C4' energy: -99.596 flat angles C4'-P-C4' energy: -88.031 flat angles P-C4'-P energy: -73.845 tors. eta vs tors. theta energy: -98.889 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 701 Temperature: 1.300000 Total energy: -1304.441714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.441714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.256209 (E_RNA) where: Base-Base interactions energy: -919.625 where: short stacking energy: -372.651 Base-Backbone interact. energy: -0.234 local terms energy: -388.397425 where: bonds (distance) C4'-P energy: -73.108 bonds (distance) P-C4' energy: -86.066 flat angles C4'-P-C4' energy: -84.257 flat angles P-C4'-P energy: -55.197 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 701 Temperature: 1.350000 Total energy: -1187.457871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.457871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.833584 (E_RNA) where: Base-Base interactions energy: -840.059 where: short stacking energy: -326.765 Base-Backbone interact. energy: -3.376 local terms energy: -354.398521 where: bonds (distance) C4'-P energy: -67.927 bonds (distance) P-C4' energy: -84.445 flat angles C4'-P-C4' energy: -80.957 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 702 Temperature: 0.900000 Total energy: -1871.848674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.848674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.317116 (E_RNA) where: Base-Base interactions energy: -1312.361 where: short stacking energy: -567.864 Base-Backbone interact. energy: 4.989 local terms energy: -570.944845 where: bonds (distance) C4'-P energy: -102.745 bonds (distance) P-C4' energy: -91.679 flat angles C4'-P-C4' energy: -118.723 flat angles P-C4'-P energy: -87.154 tors. eta vs tors. theta energy: -170.644 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 702 Temperature: 0.950000 Total energy: -1800.583962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.583962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.058155 (E_RNA) where: Base-Base interactions energy: -1234.751 where: short stacking energy: -520.011 Base-Backbone interact. energy: -6.069 local terms energy: -561.237875 where: bonds (distance) C4'-P energy: -105.487 bonds (distance) P-C4' energy: -107.245 flat angles C4'-P-C4' energy: -117.038 flat angles P-C4'-P energy: -75.078 tors. eta vs tors. theta energy: -156.391 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 702 Temperature: 1.000000 Total energy: -1787.427071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.427071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.910598 (E_RNA) where: Base-Base interactions energy: -1252.586 where: short stacking energy: -516.854 Base-Backbone interact. energy: -0.303 local terms energy: -536.021703 where: bonds (distance) C4'-P energy: -91.857 bonds (distance) P-C4' energy: -92.115 flat angles C4'-P-C4' energy: -115.284 flat angles P-C4'-P energy: -73.204 tors. eta vs tors. theta energy: -163.562 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 702 Temperature: 1.050000 Total energy: -1652.280176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.280176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.640174 (E_RNA) where: Base-Base interactions energy: -1164.360 where: short stacking energy: -469.942 Base-Backbone interact. energy: -0.245 local terms energy: -489.035149 where: bonds (distance) C4'-P energy: -80.133 bonds (distance) P-C4' energy: -91.410 flat angles C4'-P-C4' energy: -112.196 flat angles P-C4'-P energy: -79.665 tors. eta vs tors. theta energy: -125.631 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 702 Temperature: 1.100000 Total energy: -1567.556327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.556327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.903622 (E_RNA) where: Base-Base interactions energy: -1120.813 where: short stacking energy: -466.988 Base-Backbone interact. energy: -3.313 local terms energy: -449.778516 where: bonds (distance) C4'-P energy: -72.544 bonds (distance) P-C4' energy: -83.181 flat angles C4'-P-C4' energy: -106.444 flat angles P-C4'-P energy: -71.529 tors. eta vs tors. theta energy: -116.081 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 702 Temperature: 1.150000 Total energy: -1557.042115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.042115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.598471 (E_RNA) where: Base-Base interactions energy: -1095.713 where: short stacking energy: -462.249 Base-Backbone interact. energy: -1.801 local terms energy: -469.084189 where: bonds (distance) C4'-P energy: -72.726 bonds (distance) P-C4' energy: -88.050 flat angles C4'-P-C4' energy: -93.613 flat angles P-C4'-P energy: -78.570 tors. eta vs tors. theta energy: -136.125 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 702 Temperature: 1.200000 Total energy: -1500.341224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.341224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.979446 (E_RNA) where: Base-Base interactions energy: -1037.755 where: short stacking energy: -425.116 Base-Backbone interact. energy: -2.085 local terms energy: -466.139634 where: bonds (distance) C4'-P energy: -79.091 bonds (distance) P-C4' energy: -92.672 flat angles C4'-P-C4' energy: -100.506 flat angles P-C4'-P energy: -71.683 tors. eta vs tors. theta energy: -122.188 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 702 Temperature: 1.250000 Total energy: -1345.756692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.756692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.975883 (E_RNA) where: Base-Base interactions energy: -957.924 where: short stacking energy: -356.663 Base-Backbone interact. energy: -3.650 local terms energy: -386.401913 where: bonds (distance) C4'-P energy: -67.655 bonds (distance) P-C4' energy: -81.500 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -67.069 tors. eta vs tors. theta energy: -96.008 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 702 Temperature: 1.300000 Total energy: -1289.022715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.022715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.896839 (E_RNA) where: Base-Base interactions energy: -897.581 where: short stacking energy: -357.331 Base-Backbone interact. energy: 5.587 local terms energy: -400.902385 where: bonds (distance) C4'-P energy: -86.323 bonds (distance) P-C4' energy: -79.161 flat angles C4'-P-C4' energy: -87.691 flat angles P-C4'-P energy: -60.583 tors. eta vs tors. theta energy: -87.145 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 702 Temperature: 1.350000 Total energy: -1161.853657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.853657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.534107 (E_RNA) where: Base-Base interactions energy: -828.474 where: short stacking energy: -317.962 Base-Backbone interact. energy: -1.246 local terms energy: -341.814367 where: bonds (distance) C4'-P energy: -75.132 bonds (distance) P-C4' energy: -83.294 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -54.699 tors. eta vs tors. theta energy: -72.949 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 703 Temperature: 0.900000 Total energy: -1897.878934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.878934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.841328 (E_RNA) where: Base-Base interactions energy: -1315.931 where: short stacking energy: -566.783 Base-Backbone interact. energy: 4.188 local terms energy: -593.098005 where: bonds (distance) C4'-P energy: -109.297 bonds (distance) P-C4' energy: -106.763 flat angles C4'-P-C4' energy: -126.887 flat angles P-C4'-P energy: -82.049 tors. eta vs tors. theta energy: -168.102 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 703 Temperature: 0.950000 Total energy: -1813.545531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.545531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.628577 (E_RNA) where: Base-Base interactions energy: -1234.920 where: short stacking energy: -544.165 Base-Backbone interact. energy: 0.576 local terms energy: -580.284118 where: bonds (distance) C4'-P energy: -98.833 bonds (distance) P-C4' energy: -112.510 flat angles C4'-P-C4' energy: -124.070 flat angles P-C4'-P energy: -81.747 tors. eta vs tors. theta energy: -163.124 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 703 Temperature: 1.000000 Total energy: -1738.379053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.379053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.596723 (E_RNA) where: Base-Base interactions energy: -1204.931 where: short stacking energy: -473.366 Base-Backbone interact. energy: -4.275 local terms energy: -533.390176 where: bonds (distance) C4'-P energy: -92.595 bonds (distance) P-C4' energy: -110.031 flat angles C4'-P-C4' energy: -124.731 flat angles P-C4'-P energy: -64.817 tors. eta vs tors. theta energy: -141.216 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 703 Temperature: 1.050000 Total energy: -1661.347982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.347982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.489140 (E_RNA) where: Base-Base interactions energy: -1162.198 where: short stacking energy: -473.465 Base-Backbone interact. energy: -3.735 local terms energy: -496.556828 where: bonds (distance) C4'-P energy: -99.658 bonds (distance) P-C4' energy: -102.526 flat angles C4'-P-C4' energy: -102.537 flat angles P-C4'-P energy: -63.796 tors. eta vs tors. theta energy: -128.040 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 703 Temperature: 1.100000 Total energy: -1609.212952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.212952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.065998 (E_RNA) where: Base-Base interactions energy: -1108.926 where: short stacking energy: -448.129 Base-Backbone interact. energy: -3.151 local terms energy: -503.989523 where: bonds (distance) C4'-P energy: -100.197 bonds (distance) P-C4' energy: -99.509 flat angles C4'-P-C4' energy: -115.412 flat angles P-C4'-P energy: -76.150 tors. eta vs tors. theta energy: -112.722 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 703 Temperature: 1.150000 Total energy: -1557.016730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.016730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.392926 (E_RNA) where: Base-Base interactions energy: -1078.596 where: short stacking energy: -438.341 Base-Backbone interact. energy: -3.522 local terms energy: -479.274392 where: bonds (distance) C4'-P energy: -85.678 bonds (distance) P-C4' energy: -90.274 flat angles C4'-P-C4' energy: -101.341 flat angles P-C4'-P energy: -69.057 tors. eta vs tors. theta energy: -132.924 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 703 Temperature: 1.200000 Total energy: -1479.639369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.639369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.573240 (E_RNA) where: Base-Base interactions energy: -1047.966 where: short stacking energy: -424.275 Base-Backbone interact. energy: 5.885 local terms energy: -444.492601 where: bonds (distance) C4'-P energy: -82.286 bonds (distance) P-C4' energy: -97.555 flat angles C4'-P-C4' energy: -77.686 flat angles P-C4'-P energy: -60.088 tors. eta vs tors. theta energy: -126.878 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 703 Temperature: 1.250000 Total energy: -1341.002228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.002228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.224751 (E_RNA) where: Base-Base interactions energy: -908.281 where: short stacking energy: -364.966 Base-Backbone interact. energy: -1.835 local terms energy: -435.108818 where: bonds (distance) C4'-P energy: -98.172 bonds (distance) P-C4' energy: -91.689 flat angles C4'-P-C4' energy: -96.676 flat angles P-C4'-P energy: -45.042 tors. eta vs tors. theta energy: -103.530 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 703 Temperature: 1.300000 Total energy: -1283.920788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.920788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.199047 (E_RNA) where: Base-Base interactions energy: -889.798 where: short stacking energy: -368.505 Base-Backbone interact. energy: 3.609 local terms energy: -400.010343 where: bonds (distance) C4'-P energy: -72.132 bonds (distance) P-C4' energy: -90.448 flat angles C4'-P-C4' energy: -92.943 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -98.722 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 703 Temperature: 1.350000 Total energy: -1208.763069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.763069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.936036 (E_RNA) where: Base-Base interactions energy: -870.579 where: short stacking energy: -344.362 Base-Backbone interact. energy: 0.965 local terms energy: -348.322772 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -84.062 flat angles C4'-P-C4' energy: -83.308 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -80.915 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 704 Temperature: 0.900000 Total energy: -1864.219985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.219985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.646003 (E_RNA) where: Base-Base interactions energy: -1305.550 where: short stacking energy: -554.970 Base-Backbone interact. energy: 4.322 local terms energy: -569.417141 where: bonds (distance) C4'-P energy: -96.937 bonds (distance) P-C4' energy: -100.720 flat angles C4'-P-C4' energy: -123.843 flat angles P-C4'-P energy: -82.986 tors. eta vs tors. theta energy: -164.931 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 704 Temperature: 0.950000 Total energy: -1809.772249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.772249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.070536 (E_RNA) where: Base-Base interactions energy: -1265.102 where: short stacking energy: -521.844 Base-Backbone interact. energy: -1.234 local terms energy: -544.734018 where: bonds (distance) C4'-P energy: -92.946 bonds (distance) P-C4' energy: -97.115 flat angles C4'-P-C4' energy: -118.412 flat angles P-C4'-P energy: -74.510 tors. eta vs tors. theta energy: -161.751 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 704 Temperature: 1.000000 Total energy: -1746.555223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.555223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.076236 (E_RNA) where: Base-Base interactions energy: -1216.241 where: short stacking energy: -509.884 Base-Backbone interact. energy: -2.166 local terms energy: -529.669522 where: bonds (distance) C4'-P energy: -95.722 bonds (distance) P-C4' energy: -95.513 flat angles C4'-P-C4' energy: -118.991 flat angles P-C4'-P energy: -77.362 tors. eta vs tors. theta energy: -142.082 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 704 Temperature: 1.050000 Total energy: -1699.777123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.777123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.554189 (E_RNA) where: Base-Base interactions energy: -1221.226 where: short stacking energy: -508.473 Base-Backbone interact. energy: 2.091 local terms energy: -482.419208 where: bonds (distance) C4'-P energy: -87.918 bonds (distance) P-C4' energy: -89.376 flat angles C4'-P-C4' energy: -106.926 flat angles P-C4'-P energy: -59.496 tors. eta vs tors. theta energy: -138.702 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 704 Temperature: 1.100000 Total energy: -1567.226832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.226832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.564750 (E_RNA) where: Base-Base interactions energy: -1099.543 where: short stacking energy: -448.080 Base-Backbone interact. energy: -2.284 local terms energy: -472.737690 where: bonds (distance) C4'-P energy: -88.517 bonds (distance) P-C4' energy: -101.342 flat angles C4'-P-C4' energy: -102.991 flat angles P-C4'-P energy: -66.802 tors. eta vs tors. theta energy: -113.086 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 704 Temperature: 1.150000 Total energy: -1540.723776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.723776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.657621 (E_RNA) where: Base-Base interactions energy: -1078.013 where: short stacking energy: -435.219 Base-Backbone interact. energy: -1.520 local terms energy: -465.124917 where: bonds (distance) C4'-P energy: -93.170 bonds (distance) P-C4' energy: -96.142 flat angles C4'-P-C4' energy: -97.689 flat angles P-C4'-P energy: -50.755 tors. eta vs tors. theta energy: -127.370 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 704 Temperature: 1.200000 Total energy: -1487.160934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.160934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.338513 (E_RNA) where: Base-Base interactions energy: -1030.935 where: short stacking energy: -423.339 Base-Backbone interact. energy: 2.462 local terms energy: -465.865414 where: bonds (distance) C4'-P energy: -78.125 bonds (distance) P-C4' energy: -88.610 flat angles C4'-P-C4' energy: -110.513 flat angles P-C4'-P energy: -63.275 tors. eta vs tors. theta energy: -125.343 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 704 Temperature: 1.250000 Total energy: -1407.454711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.454711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.538359 (E_RNA) where: Base-Base interactions energy: -998.329 where: short stacking energy: -394.684 Base-Backbone interact. energy: -1.183 local terms energy: -416.025605 where: bonds (distance) C4'-P energy: -73.871 bonds (distance) P-C4' energy: -96.253 flat angles C4'-P-C4' energy: -92.853 flat angles P-C4'-P energy: -60.271 tors. eta vs tors. theta energy: -92.777 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 704 Temperature: 1.300000 Total energy: -1268.242448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.242448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.166337 (E_RNA) where: Base-Base interactions energy: -880.067 where: short stacking energy: -354.889 Base-Backbone interact. energy: 4.010 local terms energy: -398.109712 where: bonds (distance) C4'-P energy: -83.926 bonds (distance) P-C4' energy: -86.583 flat angles C4'-P-C4' energy: -79.779 flat angles P-C4'-P energy: -62.239 tors. eta vs tors. theta energy: -85.583 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 704 Temperature: 1.350000 Total energy: -1197.119403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.119403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.749855 (E_RNA) where: Base-Base interactions energy: -830.274 where: short stacking energy: -334.054 Base-Backbone interact. energy: 0.566 local terms energy: -375.042433 where: bonds (distance) C4'-P energy: -92.614 bonds (distance) P-C4' energy: -72.671 flat angles C4'-P-C4' energy: -93.441 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -74.588 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 705 Temperature: 0.900000 Total energy: -1921.534469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.534469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.627385 (E_RNA) where: Base-Base interactions energy: -1321.943 where: short stacking energy: -589.887 Base-Backbone interact. energy: -1.369 local terms energy: -605.315453 where: bonds (distance) C4'-P energy: -113.525 bonds (distance) P-C4' energy: -110.968 flat angles C4'-P-C4' energy: -120.817 flat angles P-C4'-P energy: -77.002 tors. eta vs tors. theta energy: -183.003 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 705 Temperature: 0.950000 Total energy: -1843.482661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.482661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.658624 (E_RNA) where: Base-Base interactions energy: -1295.747 where: short stacking energy: -520.934 Base-Backbone interact. energy: -0.983 local terms energy: -547.928739 where: bonds (distance) C4'-P energy: -91.756 bonds (distance) P-C4' energy: -96.495 flat angles C4'-P-C4' energy: -111.164 flat angles P-C4'-P energy: -88.239 tors. eta vs tors. theta energy: -160.274 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 705 Temperature: 1.000000 Total energy: -1719.399333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.399333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.567542 (E_RNA) where: Base-Base interactions energy: -1225.248 where: short stacking energy: -492.626 Base-Backbone interact. energy: -5.030 local terms energy: -490.290116 where: bonds (distance) C4'-P energy: -91.726 bonds (distance) P-C4' energy: -84.626 flat angles C4'-P-C4' energy: -101.092 flat angles P-C4'-P energy: -74.503 tors. eta vs tors. theta energy: -138.343 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 705 Temperature: 1.050000 Total energy: -1689.957700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.957700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.079877 (E_RNA) where: Base-Base interactions energy: -1190.265 where: short stacking energy: -467.853 Base-Backbone interact. energy: 3.088 local terms energy: -504.903104 where: bonds (distance) C4'-P energy: -90.086 bonds (distance) P-C4' energy: -91.915 flat angles C4'-P-C4' energy: -111.358 flat angles P-C4'-P energy: -69.234 tors. eta vs tors. theta energy: -142.309 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 705 Temperature: 1.100000 Total energy: -1590.664678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.664678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.787284 (E_RNA) where: Base-Base interactions energy: -1122.151 where: short stacking energy: -479.263 Base-Backbone interact. energy: 0.900 local terms energy: -476.536297 where: bonds (distance) C4'-P energy: -78.064 bonds (distance) P-C4' energy: -87.587 flat angles C4'-P-C4' energy: -109.314 flat angles P-C4'-P energy: -69.245 tors. eta vs tors. theta energy: -132.326 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 705 Temperature: 1.150000 Total energy: -1517.593078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.593078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.057735 (E_RNA) where: Base-Base interactions energy: -1078.131 where: short stacking energy: -420.483 Base-Backbone interact. energy: -4.975 local terms energy: -441.952638 where: bonds (distance) C4'-P energy: -83.533 bonds (distance) P-C4' energy: -84.449 flat angles C4'-P-C4' energy: -98.949 flat angles P-C4'-P energy: -65.760 tors. eta vs tors. theta energy: -109.263 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 705 Temperature: 1.200000 Total energy: -1462.791401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.791401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.561422 (E_RNA) where: Base-Base interactions energy: -1012.149 where: short stacking energy: -388.761 Base-Backbone interact. energy: -0.416 local terms energy: -454.995800 where: bonds (distance) C4'-P energy: -90.866 bonds (distance) P-C4' energy: -93.712 flat angles C4'-P-C4' energy: -93.333 flat angles P-C4'-P energy: -61.994 tors. eta vs tors. theta energy: -115.091 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 705 Temperature: 1.250000 Total energy: -1368.683848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.683848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.352084 (E_RNA) where: Base-Base interactions energy: -922.335 where: short stacking energy: -356.363 Base-Backbone interact. energy: -3.529 local terms energy: -445.488589 where: bonds (distance) C4'-P energy: -86.615 bonds (distance) P-C4' energy: -91.579 flat angles C4'-P-C4' energy: -101.637 flat angles P-C4'-P energy: -67.773 tors. eta vs tors. theta energy: -97.884 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 705 Temperature: 1.300000 Total energy: -1264.440566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.440566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.443081 (E_RNA) where: Base-Base interactions energy: -889.545 where: short stacking energy: -350.962 Base-Backbone interact. energy: 0.466 local terms energy: -390.363774 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -83.072 flat angles C4'-P-C4' energy: -91.811 flat angles P-C4'-P energy: -64.848 tors. eta vs tors. theta energy: -83.261 Dist. restrs. and SS energy: 15.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 705 Temperature: 1.350000 Total energy: -1159.349733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.349733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.919748 (E_RNA) where: Base-Base interactions energy: -821.573 where: short stacking energy: -312.680 Base-Backbone interact. energy: 7.225 local terms energy: -355.571998 where: bonds (distance) C4'-P energy: -74.846 bonds (distance) P-C4' energy: -73.210 flat angles C4'-P-C4' energy: -76.387 flat angles P-C4'-P energy: -62.093 tors. eta vs tors. theta energy: -69.036 Dist. restrs. and SS energy: 10.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 706 Temperature: 0.900000 Total energy: -1906.534036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.534036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.781151 (E_RNA) where: Base-Base interactions energy: -1322.677 where: short stacking energy: -566.485 Base-Backbone interact. energy: 0.443 local terms energy: -591.546303 where: bonds (distance) C4'-P energy: -118.387 bonds (distance) P-C4' energy: -107.551 flat angles C4'-P-C4' energy: -111.617 flat angles P-C4'-P energy: -82.759 tors. eta vs tors. theta energy: -171.232 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 706 Temperature: 0.950000 Total energy: -1836.232453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.232453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.677041 (E_RNA) where: Base-Base interactions energy: -1305.424 where: short stacking energy: -545.462 Base-Backbone interact. energy: 1.742 local terms energy: -534.994584 where: bonds (distance) C4'-P energy: -89.691 bonds (distance) P-C4' energy: -90.929 flat angles C4'-P-C4' energy: -111.753 flat angles P-C4'-P energy: -78.661 tors. eta vs tors. theta energy: -163.960 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 706 Temperature: 1.000000 Total energy: -1745.361153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.361153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.767640 (E_RNA) where: Base-Base interactions energy: -1231.552 where: short stacking energy: -501.044 Base-Backbone interact. energy: -2.275 local terms energy: -513.940068 where: bonds (distance) C4'-P energy: -100.384 bonds (distance) P-C4' energy: -93.062 flat angles C4'-P-C4' energy: -106.238 flat angles P-C4'-P energy: -78.198 tors. eta vs tors. theta energy: -136.058 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 706 Temperature: 1.050000 Total energy: -1670.135475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.135475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.618228 (E_RNA) where: Base-Base interactions energy: -1170.591 where: short stacking energy: -446.848 Base-Backbone interact. energy: -2.617 local terms energy: -500.410558 where: bonds (distance) C4'-P energy: -92.609 bonds (distance) P-C4' energy: -103.690 flat angles C4'-P-C4' energy: -97.182 flat angles P-C4'-P energy: -77.589 tors. eta vs tors. theta energy: -129.340 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 706 Temperature: 1.100000 Total energy: -1588.068656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.068656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.699751 (E_RNA) where: Base-Base interactions energy: -1105.244 where: short stacking energy: -471.030 Base-Backbone interact. energy: 2.309 local terms energy: -492.765566 where: bonds (distance) C4'-P energy: -94.942 bonds (distance) P-C4' energy: -100.722 flat angles C4'-P-C4' energy: -102.525 flat angles P-C4'-P energy: -64.668 tors. eta vs tors. theta energy: -129.909 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 706 Temperature: 1.150000 Total energy: -1502.432316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.432316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.689706 (E_RNA) where: Base-Base interactions energy: -1036.595 where: short stacking energy: -415.263 Base-Backbone interact. energy: -1.431 local terms energy: -473.663827 where: bonds (distance) C4'-P energy: -80.202 bonds (distance) P-C4' energy: -97.975 flat angles C4'-P-C4' energy: -98.625 flat angles P-C4'-P energy: -79.395 tors. eta vs tors. theta energy: -117.466 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 706 Temperature: 1.200000 Total energy: -1445.098341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.098341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.124779 (E_RNA) where: Base-Base interactions energy: -989.403 where: short stacking energy: -395.363 Base-Backbone interact. energy: -3.778 local terms energy: -455.943750 where: bonds (distance) C4'-P energy: -86.041 bonds (distance) P-C4' energy: -91.624 flat angles C4'-P-C4' energy: -105.451 flat angles P-C4'-P energy: -64.186 tors. eta vs tors. theta energy: -108.643 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 706 Temperature: 1.250000 Total energy: -1348.251213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.251213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.902287 (E_RNA) where: Base-Base interactions energy: -903.303 where: short stacking energy: -366.304 Base-Backbone interact. energy: 0.207 local terms energy: -449.805531 where: bonds (distance) C4'-P energy: -93.956 bonds (distance) P-C4' energy: -93.729 flat angles C4'-P-C4' energy: -110.595 flat angles P-C4'-P energy: -54.843 tors. eta vs tors. theta energy: -96.681 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 706 Temperature: 1.300000 Total energy: -1309.386813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.386813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.011975 (E_RNA) where: Base-Base interactions energy: -915.348 where: short stacking energy: -382.372 Base-Backbone interact. energy: -2.201 local terms energy: -397.463068 where: bonds (distance) C4'-P energy: -72.004 bonds (distance) P-C4' energy: -79.698 flat angles C4'-P-C4' energy: -91.125 flat angles P-C4'-P energy: -55.246 tors. eta vs tors. theta energy: -99.390 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 706 Temperature: 1.350000 Total energy: -1138.120891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.120891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.002573 (E_RNA) where: Base-Base interactions energy: -805.105 where: short stacking energy: -312.285 Base-Backbone interact. energy: 2.000 local terms energy: -347.897895 where: bonds (distance) C4'-P energy: -82.120 bonds (distance) P-C4' energy: -74.375 flat angles C4'-P-C4' energy: -74.789 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: 12.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 707 Temperature: 0.900000 Total energy: -1925.136514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.136514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.124074 (E_RNA) where: Base-Base interactions energy: -1332.815 where: short stacking energy: -585.862 Base-Backbone interact. energy: 0.096 local terms energy: -598.405348 where: bonds (distance) C4'-P energy: -103.492 bonds (distance) P-C4' energy: -96.730 flat angles C4'-P-C4' energy: -129.226 flat angles P-C4'-P energy: -90.821 tors. eta vs tors. theta energy: -178.136 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 707 Temperature: 0.950000 Total energy: -1857.914969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.914969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.766254 (E_RNA) where: Base-Base interactions energy: -1286.040 where: short stacking energy: -552.646 Base-Backbone interact. energy: -2.540 local terms energy: -570.185618 where: bonds (distance) C4'-P energy: -105.750 bonds (distance) P-C4' energy: -100.224 flat angles C4'-P-C4' energy: -112.200 flat angles P-C4'-P energy: -80.720 tors. eta vs tors. theta energy: -171.291 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 707 Temperature: 1.000000 Total energy: -1725.441123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.441123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.570643 (E_RNA) where: Base-Base interactions energy: -1201.764 where: short stacking energy: -479.181 Base-Backbone interact. energy: -2.416 local terms energy: -522.390436 where: bonds (distance) C4'-P energy: -94.862 bonds (distance) P-C4' energy: -111.071 flat angles C4'-P-C4' energy: -115.646 flat angles P-C4'-P energy: -65.337 tors. eta vs tors. theta energy: -135.474 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 707 Temperature: 1.050000 Total energy: -1688.884269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.884269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.319969 (E_RNA) where: Base-Base interactions energy: -1210.505 where: short stacking energy: -478.551 Base-Backbone interact. energy: -0.795 local terms energy: -482.019373 where: bonds (distance) C4'-P energy: -83.654 bonds (distance) P-C4' energy: -89.046 flat angles C4'-P-C4' energy: -104.416 flat angles P-C4'-P energy: -70.544 tors. eta vs tors. theta energy: -134.360 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 707 Temperature: 1.100000 Total energy: -1612.903899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.903899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.739470 (E_RNA) where: Base-Base interactions energy: -1142.520 where: short stacking energy: -462.105 Base-Backbone interact. energy: 0.489 local terms energy: -477.708953 where: bonds (distance) C4'-P energy: -96.118 bonds (distance) P-C4' energy: -78.064 flat angles C4'-P-C4' energy: -110.601 flat angles P-C4'-P energy: -70.225 tors. eta vs tors. theta energy: -122.701 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 707 Temperature: 1.150000 Total energy: -1514.281210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.281210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.584709 (E_RNA) where: Base-Base interactions energy: -1034.387 where: short stacking energy: -417.761 Base-Backbone interact. energy: 1.305 local terms energy: -486.501930 where: bonds (distance) C4'-P energy: -89.364 bonds (distance) P-C4' energy: -86.048 flat angles C4'-P-C4' energy: -116.263 flat angles P-C4'-P energy: -74.128 tors. eta vs tors. theta energy: -120.699 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 707 Temperature: 1.200000 Total energy: -1478.918794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.918794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.521651 (E_RNA) where: Base-Base interactions energy: -1030.911 where: short stacking energy: -418.073 Base-Backbone interact. energy: -0.016 local terms energy: -457.594788 where: bonds (distance) C4'-P energy: -93.540 bonds (distance) P-C4' energy: -89.550 flat angles C4'-P-C4' energy: -94.254 flat angles P-C4'-P energy: -65.674 tors. eta vs tors. theta energy: -114.576 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 707 Temperature: 1.250000 Total energy: -1312.002540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.002540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.685948 (E_RNA) where: Base-Base interactions energy: -913.779 where: short stacking energy: -357.411 Base-Backbone interact. energy: 3.987 local terms energy: -413.893597 where: bonds (distance) C4'-P energy: -88.046 bonds (distance) P-C4' energy: -98.601 flat angles C4'-P-C4' energy: -92.792 flat angles P-C4'-P energy: -47.065 tors. eta vs tors. theta energy: -87.390 Dist. restrs. and SS energy: 11.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 707 Temperature: 1.300000 Total energy: -1312.997915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.997915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.796972 (E_RNA) where: Base-Base interactions energy: -937.846 where: short stacking energy: -387.477 Base-Backbone interact. energy: -3.033 local terms energy: -376.918443 where: bonds (distance) C4'-P energy: -65.878 bonds (distance) P-C4' energy: -67.516 flat angles C4'-P-C4' energy: -88.827 flat angles P-C4'-P energy: -69.426 tors. eta vs tors. theta energy: -85.271 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 707 Temperature: 1.350000 Total energy: -1173.837943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.837943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.258174 (E_RNA) where: Base-Base interactions energy: -813.457 where: short stacking energy: -320.998 Base-Backbone interact. energy: 1.086 local terms energy: -377.887348 where: bonds (distance) C4'-P energy: -70.885 bonds (distance) P-C4' energy: -79.774 flat angles C4'-P-C4' energy: -83.986 flat angles P-C4'-P energy: -64.496 tors. eta vs tors. theta energy: -78.747 Dist. restrs. and SS energy: 16.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 708 Temperature: 0.900000 Total energy: -1915.194012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.194012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.775669 (E_RNA) where: Base-Base interactions energy: -1338.376 where: short stacking energy: -554.203 Base-Backbone interact. energy: -0.073 local terms energy: -578.325832 where: bonds (distance) C4'-P energy: -99.966 bonds (distance) P-C4' energy: -114.960 flat angles C4'-P-C4' energy: -119.109 flat angles P-C4'-P energy: -80.962 tors. eta vs tors. theta energy: -163.329 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 708 Temperature: 0.950000 Total energy: -1839.592137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.592137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.951750 (E_RNA) where: Base-Base interactions energy: -1275.724 where: short stacking energy: -559.626 Base-Backbone interact. energy: -2.113 local terms energy: -568.115259 where: bonds (distance) C4'-P energy: -98.170 bonds (distance) P-C4' energy: -100.394 flat angles C4'-P-C4' energy: -116.700 flat angles P-C4'-P energy: -82.318 tors. eta vs tors. theta energy: -170.533 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 708 Temperature: 1.000000 Total energy: -1743.899317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.899317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.743155 (E_RNA) where: Base-Base interactions energy: -1223.493 where: short stacking energy: -480.947 Base-Backbone interact. energy: -0.518 local terms energy: -522.732282 where: bonds (distance) C4'-P energy: -92.858 bonds (distance) P-C4' energy: -100.971 flat angles C4'-P-C4' energy: -111.565 flat angles P-C4'-P energy: -74.371 tors. eta vs tors. theta energy: -142.968 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 708 Temperature: 1.050000 Total energy: -1698.051194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.051194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.310407 (E_RNA) where: Base-Base interactions energy: -1202.705 where: short stacking energy: -481.482 Base-Backbone interact. energy: 3.588 local terms energy: -501.193384 where: bonds (distance) C4'-P energy: -85.376 bonds (distance) P-C4' energy: -87.475 flat angles C4'-P-C4' energy: -107.551 flat angles P-C4'-P energy: -80.337 tors. eta vs tors. theta energy: -140.455 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 708 Temperature: 1.100000 Total energy: -1610.960937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.960937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.084514 (E_RNA) where: Base-Base interactions energy: -1128.392 where: short stacking energy: -456.810 Base-Backbone interact. energy: -1.937 local terms energy: -486.755183 where: bonds (distance) C4'-P energy: -83.647 bonds (distance) P-C4' energy: -105.816 flat angles C4'-P-C4' energy: -102.918 flat angles P-C4'-P energy: -72.092 tors. eta vs tors. theta energy: -122.282 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 708 Temperature: 1.150000 Total energy: -1520.865634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.865634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.594494 (E_RNA) where: Base-Base interactions energy: -1063.946 where: short stacking energy: -417.692 Base-Backbone interact. energy: -1.553 local terms energy: -459.095909 where: bonds (distance) C4'-P energy: -96.208 bonds (distance) P-C4' energy: -88.627 flat angles C4'-P-C4' energy: -99.684 flat angles P-C4'-P energy: -56.440 tors. eta vs tors. theta energy: -118.137 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 708 Temperature: 1.200000 Total energy: -1471.520500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.520500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.526724 (E_RNA) where: Base-Base interactions energy: -1041.150 where: short stacking energy: -424.212 Base-Backbone interact. energy: 5.987 local terms energy: -441.363519 where: bonds (distance) C4'-P energy: -78.516 bonds (distance) P-C4' energy: -82.873 flat angles C4'-P-C4' energy: -100.694 flat angles P-C4'-P energy: -71.049 tors. eta vs tors. theta energy: -108.231 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 708 Temperature: 1.250000 Total energy: -1339.674819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.674819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.694351 (E_RNA) where: Base-Base interactions energy: -942.870 where: short stacking energy: -369.106 Base-Backbone interact. energy: -1.609 local terms energy: -397.215099 where: bonds (distance) C4'-P energy: -64.163 bonds (distance) P-C4' energy: -82.219 flat angles C4'-P-C4' energy: -86.852 flat angles P-C4'-P energy: -56.994 tors. eta vs tors. theta energy: -106.987 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 708 Temperature: 1.300000 Total energy: -1279.872895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.872895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.292215 (E_RNA) where: Base-Base interactions energy: -905.850 where: short stacking energy: -352.540 Base-Backbone interact. energy: -2.164 local terms energy: -378.277553 where: bonds (distance) C4'-P energy: -82.084 bonds (distance) P-C4' energy: -76.889 flat angles C4'-P-C4' energy: -91.734 flat angles P-C4'-P energy: -52.596 tors. eta vs tors. theta energy: -74.975 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 708 Temperature: 1.350000 Total energy: -1160.460502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.460502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.607504 (E_RNA) where: Base-Base interactions energy: -794.518 where: short stacking energy: -330.750 Base-Backbone interact. energy: 3.776 local terms energy: -378.865375 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -90.889 flat angles C4'-P-C4' energy: -96.328 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -83.678 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 709 Temperature: 0.900000 Total energy: -1891.458515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.458515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.358304 (E_RNA) where: Base-Base interactions energy: -1327.620 where: short stacking energy: -564.783 Base-Backbone interact. energy: -0.674 local terms energy: -564.065174 where: bonds (distance) C4'-P energy: -102.688 bonds (distance) P-C4' energy: -100.608 flat angles C4'-P-C4' energy: -115.153 flat angles P-C4'-P energy: -81.728 tors. eta vs tors. theta energy: -163.888 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 709 Temperature: 0.950000 Total energy: -1850.657523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.657523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.449202 (E_RNA) where: Base-Base interactions energy: -1277.730 where: short stacking energy: -547.747 Base-Backbone interact. energy: -2.039 local terms energy: -576.680888 where: bonds (distance) C4'-P energy: -108.450 bonds (distance) P-C4' energy: -101.003 flat angles C4'-P-C4' energy: -124.030 flat angles P-C4'-P energy: -77.772 tors. eta vs tors. theta energy: -165.426 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 709 Temperature: 1.000000 Total energy: -1748.211082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.211082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.575272 (E_RNA) where: Base-Base interactions energy: -1220.846 where: short stacking energy: -484.639 Base-Backbone interact. energy: 0.804 local terms energy: -531.532547 where: bonds (distance) C4'-P energy: -93.001 bonds (distance) P-C4' energy: -97.063 flat angles C4'-P-C4' energy: -113.563 flat angles P-C4'-P energy: -85.883 tors. eta vs tors. theta energy: -142.021 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 709 Temperature: 1.050000 Total energy: -1678.650582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.650582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.125197 (E_RNA) where: Base-Base interactions energy: -1188.113 where: short stacking energy: -471.065 Base-Backbone interact. energy: -3.121 local terms energy: -488.891580 where: bonds (distance) C4'-P energy: -87.865 bonds (distance) P-C4' energy: -96.212 flat angles C4'-P-C4' energy: -102.964 flat angles P-C4'-P energy: -75.075 tors. eta vs tors. theta energy: -126.775 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 709 Temperature: 1.100000 Total energy: -1602.776474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.776474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.668939 (E_RNA) where: Base-Base interactions energy: -1132.360 where: short stacking energy: -478.261 Base-Backbone interact. energy: -3.596 local terms energy: -472.713331 where: bonds (distance) C4'-P energy: -90.308 bonds (distance) P-C4' energy: -87.287 flat angles C4'-P-C4' energy: -96.398 flat angles P-C4'-P energy: -62.648 tors. eta vs tors. theta energy: -136.072 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 709 Temperature: 1.150000 Total energy: -1535.260208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.260208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.923712 (E_RNA) where: Base-Base interactions energy: -1066.361 where: short stacking energy: -442.662 Base-Backbone interact. energy: -3.080 local terms energy: -473.483110 where: bonds (distance) C4'-P energy: -91.973 bonds (distance) P-C4' energy: -86.534 flat angles C4'-P-C4' energy: -113.695 flat angles P-C4'-P energy: -59.964 tors. eta vs tors. theta energy: -121.317 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 709 Temperature: 1.200000 Total energy: -1474.769917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.769917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.111520 (E_RNA) where: Base-Base interactions energy: -1036.523 where: short stacking energy: -421.076 Base-Backbone interact. energy: -2.403 local terms energy: -442.185348 where: bonds (distance) C4'-P energy: -82.947 bonds (distance) P-C4' energy: -99.852 flat angles C4'-P-C4' energy: -89.161 flat angles P-C4'-P energy: -62.103 tors. eta vs tors. theta energy: -108.122 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 709 Temperature: 1.250000 Total energy: -1395.419932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.419932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.682085 (E_RNA) where: Base-Base interactions energy: -978.386 where: short stacking energy: -389.713 Base-Backbone interact. energy: -3.155 local terms energy: -416.141223 where: bonds (distance) C4'-P energy: -73.460 bonds (distance) P-C4' energy: -88.912 flat angles C4'-P-C4' energy: -94.896 flat angles P-C4'-P energy: -68.589 tors. eta vs tors. theta energy: -90.284 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 709 Temperature: 1.300000 Total energy: -1327.531209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.531209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.881074 (E_RNA) where: Base-Base interactions energy: -928.384 where: short stacking energy: -355.168 Base-Backbone interact. energy: -1.531 local terms energy: -404.965428 where: bonds (distance) C4'-P energy: -86.203 bonds (distance) P-C4' energy: -86.570 flat angles C4'-P-C4' energy: -90.246 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -80.614 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 709 Temperature: 1.350000 Total energy: -1110.106085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.106085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.292626 (E_RNA) where: Base-Base interactions energy: -760.425 where: short stacking energy: -304.703 Base-Backbone interact. energy: 2.661 local terms energy: -364.528234 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -98.210 flat angles C4'-P-C4' energy: -75.947 flat angles P-C4'-P energy: -60.087 tors. eta vs tors. theta energy: -62.539 Dist. restrs. and SS energy: 12.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 710 Temperature: 0.900000 Total energy: -1894.281660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.281660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.756610 (E_RNA) where: Base-Base interactions energy: -1318.599 where: short stacking energy: -560.562 Base-Backbone interact. energy: -1.866 local terms energy: -574.291650 where: bonds (distance) C4'-P energy: -91.889 bonds (distance) P-C4' energy: -106.591 flat angles C4'-P-C4' energy: -122.929 flat angles P-C4'-P energy: -78.856 tors. eta vs tors. theta energy: -174.027 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 710 Temperature: 0.950000 Total energy: -1842.037229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.037229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.515142 (E_RNA) where: Base-Base interactions energy: -1290.399 where: short stacking energy: -546.293 Base-Backbone interact. energy: 2.478 local terms energy: -560.594172 where: bonds (distance) C4'-P energy: -101.114 bonds (distance) P-C4' energy: -107.332 flat angles C4'-P-C4' energy: -115.282 flat angles P-C4'-P energy: -69.650 tors. eta vs tors. theta energy: -167.217 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 710 Temperature: 1.000000 Total energy: -1705.034319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.034319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.294712 (E_RNA) where: Base-Base interactions energy: -1200.328 where: short stacking energy: -484.007 Base-Backbone interact. energy: -3.349 local terms energy: -506.617488 where: bonds (distance) C4'-P energy: -94.575 bonds (distance) P-C4' energy: -90.194 flat angles C4'-P-C4' energy: -105.546 flat angles P-C4'-P energy: -76.613 tors. eta vs tors. theta energy: -139.689 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 710 Temperature: 1.050000 Total energy: -1681.440666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.440666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.425309 (E_RNA) where: Base-Base interactions energy: -1159.647 where: short stacking energy: -484.324 Base-Backbone interact. energy: -3.205 local terms energy: -519.573010 where: bonds (distance) C4'-P energy: -100.184 bonds (distance) P-C4' energy: -93.752 flat angles C4'-P-C4' energy: -118.521 flat angles P-C4'-P energy: -70.698 tors. eta vs tors. theta energy: -136.418 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 710 Temperature: 1.100000 Total energy: -1622.256865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.256865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.164381 (E_RNA) where: Base-Base interactions energy: -1116.283 where: short stacking energy: -465.518 Base-Backbone interact. energy: -0.442 local terms energy: -511.439385 where: bonds (distance) C4'-P energy: -84.615 bonds (distance) P-C4' energy: -97.773 flat angles C4'-P-C4' energy: -116.700 flat angles P-C4'-P energy: -69.698 tors. eta vs tors. theta energy: -142.654 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 710 Temperature: 1.150000 Total energy: -1544.789418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.789418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.918214 (E_RNA) where: Base-Base interactions energy: -1061.724 where: short stacking energy: -429.230 Base-Backbone interact. energy: -1.599 local terms energy: -485.595420 where: bonds (distance) C4'-P energy: -85.633 bonds (distance) P-C4' energy: -92.453 flat angles C4'-P-C4' energy: -117.215 flat angles P-C4'-P energy: -63.698 tors. eta vs tors. theta energy: -126.597 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 710 Temperature: 1.200000 Total energy: -1473.850125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.850125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.102709 (E_RNA) where: Base-Base interactions energy: -1031.661 where: short stacking energy: -402.658 Base-Backbone interact. energy: 0.700 local terms energy: -448.141380 where: bonds (distance) C4'-P energy: -90.957 bonds (distance) P-C4' energy: -87.458 flat angles C4'-P-C4' energy: -102.410 flat angles P-C4'-P energy: -60.529 tors. eta vs tors. theta energy: -106.788 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 710 Temperature: 1.250000 Total energy: -1391.932236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.932236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.923526 (E_RNA) where: Base-Base interactions energy: -968.390 where: short stacking energy: -399.400 Base-Backbone interact. energy: -1.226 local terms energy: -423.308075 where: bonds (distance) C4'-P energy: -82.478 bonds (distance) P-C4' energy: -91.479 flat angles C4'-P-C4' energy: -98.090 flat angles P-C4'-P energy: -50.984 tors. eta vs tors. theta energy: -100.277 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 710 Temperature: 1.300000 Total energy: -1284.911269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.911269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.377772 (E_RNA) where: Base-Base interactions energy: -891.428 where: short stacking energy: -353.865 Base-Backbone interact. energy: 1.160 local terms energy: -398.110114 where: bonds (distance) C4'-P energy: -80.420 bonds (distance) P-C4' energy: -90.088 flat angles C4'-P-C4' energy: -84.292 flat angles P-C4'-P energy: -48.387 tors. eta vs tors. theta energy: -94.922 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 710 Temperature: 1.350000 Total energy: -1127.587659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.587659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.462255 (E_RNA) where: Base-Base interactions energy: -779.559 where: short stacking energy: -291.016 Base-Backbone interact. energy: -0.805 local terms energy: -350.098094 where: bonds (distance) C4'-P energy: -82.159 bonds (distance) P-C4' energy: -70.311 flat angles C4'-P-C4' energy: -88.177 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -70.442 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 711 Temperature: 0.900000 Total energy: -1918.611958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.611958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.392181 (E_RNA) where: Base-Base interactions energy: -1336.865 where: short stacking energy: -571.274 Base-Backbone interact. energy: -3.917 local terms energy: -579.610740 where: bonds (distance) C4'-P energy: -98.914 bonds (distance) P-C4' energy: -102.765 flat angles C4'-P-C4' energy: -122.617 flat angles P-C4'-P energy: -88.153 tors. eta vs tors. theta energy: -167.162 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 711 Temperature: 0.950000 Total energy: -1840.921019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.921019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.345942 (E_RNA) where: Base-Base interactions energy: -1274.670 where: short stacking energy: -550.570 Base-Backbone interact. energy: -2.139 local terms energy: -569.537034 where: bonds (distance) C4'-P energy: -97.509 bonds (distance) P-C4' energy: -99.748 flat angles C4'-P-C4' energy: -124.014 flat angles P-C4'-P energy: -75.702 tors. eta vs tors. theta energy: -172.565 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 711 Temperature: 1.000000 Total energy: -1724.528828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.528828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.581127 (E_RNA) where: Base-Base interactions energy: -1225.719 where: short stacking energy: -476.873 Base-Backbone interact. energy: 1.410 local terms energy: -504.271838 where: bonds (distance) C4'-P energy: -97.495 bonds (distance) P-C4' energy: -100.598 flat angles C4'-P-C4' energy: -114.313 flat angles P-C4'-P energy: -60.458 tors. eta vs tors. theta energy: -131.409 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 711 Temperature: 1.050000 Total energy: -1672.082329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.082329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.177185 (E_RNA) where: Base-Base interactions energy: -1138.990 where: short stacking energy: -494.526 Base-Backbone interact. energy: -1.525 local terms energy: -533.662051 where: bonds (distance) C4'-P energy: -96.870 bonds (distance) P-C4' energy: -99.881 flat angles C4'-P-C4' energy: -106.686 flat angles P-C4'-P energy: -82.705 tors. eta vs tors. theta energy: -147.520 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 711 Temperature: 1.100000 Total energy: -1593.409407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.409407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.821958 (E_RNA) where: Base-Base interactions energy: -1095.034 where: short stacking energy: -467.337 Base-Backbone interact. energy: -1.639 local terms energy: -503.148628 where: bonds (distance) C4'-P energy: -105.047 bonds (distance) P-C4' energy: -76.266 flat angles C4'-P-C4' energy: -111.603 flat angles P-C4'-P energy: -72.737 tors. eta vs tors. theta energy: -137.497 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 711 Temperature: 1.150000 Total energy: -1494.549577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.549577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.514033 (E_RNA) where: Base-Base interactions energy: -1068.247 where: short stacking energy: -413.770 Base-Backbone interact. energy: 4.031 local terms energy: -436.298012 where: bonds (distance) C4'-P energy: -87.224 bonds (distance) P-C4' energy: -88.251 flat angles C4'-P-C4' energy: -98.573 flat angles P-C4'-P energy: -52.786 tors. eta vs tors. theta energy: -109.464 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 711 Temperature: 1.200000 Total energy: -1508.682939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.682939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.919096 (E_RNA) where: Base-Base interactions energy: -1062.531 where: short stacking energy: -435.135 Base-Backbone interact. energy: -0.833 local terms energy: -450.554996 where: bonds (distance) C4'-P energy: -94.160 bonds (distance) P-C4' energy: -80.772 flat angles C4'-P-C4' energy: -90.212 flat angles P-C4'-P energy: -71.678 tors. eta vs tors. theta energy: -113.732 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 711 Temperature: 1.250000 Total energy: -1390.528347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.528347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.276700 (E_RNA) where: Base-Base interactions energy: -979.003 where: short stacking energy: -370.534 Base-Backbone interact. energy: 2.183 local terms energy: -415.456141 where: bonds (distance) C4'-P energy: -89.213 bonds (distance) P-C4' energy: -87.701 flat angles C4'-P-C4' energy: -87.609 flat angles P-C4'-P energy: -55.226 tors. eta vs tors. theta energy: -95.706 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 711 Temperature: 1.300000 Total energy: -1289.255972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.255972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.422618 (E_RNA) where: Base-Base interactions energy: -912.016 where: short stacking energy: -351.635 Base-Backbone interact. energy: -5.127 local terms energy: -377.279423 where: bonds (distance) C4'-P energy: -77.128 bonds (distance) P-C4' energy: -78.058 flat angles C4'-P-C4' energy: -80.034 flat angles P-C4'-P energy: -54.831 tors. eta vs tors. theta energy: -87.228 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 711 Temperature: 1.350000 Total energy: -1114.472591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.472591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.814329 (E_RNA) where: Base-Base interactions energy: -802.495 where: short stacking energy: -325.793 Base-Backbone interact. energy: 1.784 local terms energy: -326.103662 where: bonds (distance) C4'-P energy: -61.707 bonds (distance) P-C4' energy: -83.796 flat angles C4'-P-C4' energy: -75.290 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -63.618 Dist. restrs. and SS energy: 12.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 712 Temperature: 0.900000 Total energy: -1895.387713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.387713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.987914 (E_RNA) where: Base-Base interactions energy: -1316.552 where: short stacking energy: -563.084 Base-Backbone interact. energy: -2.753 local terms energy: -577.682141 where: bonds (distance) C4'-P energy: -107.002 bonds (distance) P-C4' energy: -104.594 flat angles C4'-P-C4' energy: -122.500 flat angles P-C4'-P energy: -76.353 tors. eta vs tors. theta energy: -167.234 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 712 Temperature: 0.950000 Total energy: -1834.095513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.095513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.859288 (E_RNA) where: Base-Base interactions energy: -1272.066 where: short stacking energy: -557.448 Base-Backbone interact. energy: -1.392 local terms energy: -567.401733 where: bonds (distance) C4'-P energy: -96.920 bonds (distance) P-C4' energy: -102.619 flat angles C4'-P-C4' energy: -122.324 flat angles P-C4'-P energy: -74.933 tors. eta vs tors. theta energy: -170.606 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 712 Temperature: 1.000000 Total energy: -1729.588695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.588695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.794224 (E_RNA) where: Base-Base interactions energy: -1228.430 where: short stacking energy: -476.558 Base-Backbone interact. energy: -1.898 local terms energy: -500.465833 where: bonds (distance) C4'-P energy: -80.255 bonds (distance) P-C4' energy: -102.046 flat angles C4'-P-C4' energy: -112.731 flat angles P-C4'-P energy: -64.977 tors. eta vs tors. theta energy: -140.457 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 712 Temperature: 1.050000 Total energy: -1657.242434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.242434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.915284 (E_RNA) where: Base-Base interactions energy: -1154.201 where: short stacking energy: -487.586 Base-Backbone interact. energy: 0.099 local terms energy: -504.812722 where: bonds (distance) C4'-P energy: -85.773 bonds (distance) P-C4' energy: -99.795 flat angles C4'-P-C4' energy: -116.672 flat angles P-C4'-P energy: -65.262 tors. eta vs tors. theta energy: -137.310 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 712 Temperature: 1.100000 Total energy: -1605.189778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.189778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.616454 (E_RNA) where: Base-Base interactions energy: -1097.628 where: short stacking energy: -454.880 Base-Backbone interact. energy: -1.129 local terms energy: -513.859405 where: bonds (distance) C4'-P energy: -102.534 bonds (distance) P-C4' energy: -104.424 flat angles C4'-P-C4' energy: -107.980 flat angles P-C4'-P energy: -78.287 tors. eta vs tors. theta energy: -120.635 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 712 Temperature: 1.150000 Total energy: -1529.235220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.235220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.274655 (E_RNA) where: Base-Base interactions energy: -1057.246 where: short stacking energy: -410.606 Base-Backbone interact. energy: -0.581 local terms energy: -472.448116 where: bonds (distance) C4'-P energy: -90.440 bonds (distance) P-C4' energy: -89.055 flat angles C4'-P-C4' energy: -102.772 flat angles P-C4'-P energy: -68.802 tors. eta vs tors. theta energy: -121.380 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 712 Temperature: 1.200000 Total energy: -1459.341339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.341339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.198758 (E_RNA) where: Base-Base interactions energy: -1011.813 where: short stacking energy: -423.408 Base-Backbone interact. energy: -2.370 local terms energy: -457.015351 where: bonds (distance) C4'-P energy: -85.561 bonds (distance) P-C4' energy: -94.872 flat angles C4'-P-C4' energy: -101.724 flat angles P-C4'-P energy: -68.531 tors. eta vs tors. theta energy: -106.328 Dist. restrs. and SS energy: 11.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 712 Temperature: 1.250000 Total energy: -1364.477780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.477780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.677337 (E_RNA) where: Base-Base interactions energy: -970.034 where: short stacking energy: -376.669 Base-Backbone interact. energy: -2.581 local terms energy: -394.061987 where: bonds (distance) C4'-P energy: -70.089 bonds (distance) P-C4' energy: -89.365 flat angles C4'-P-C4' energy: -96.418 flat angles P-C4'-P energy: -49.708 tors. eta vs tors. theta energy: -88.481 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 712 Temperature: 1.300000 Total energy: -1269.255600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.255600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.561982 (E_RNA) where: Base-Base interactions energy: -881.868 where: short stacking energy: -346.952 Base-Backbone interact. energy: -2.375 local terms energy: -402.318280 where: bonds (distance) C4'-P energy: -72.330 bonds (distance) P-C4' energy: -79.649 flat angles C4'-P-C4' energy: -89.714 flat angles P-C4'-P energy: -58.847 tors. eta vs tors. theta energy: -101.777 Dist. restrs. and SS energy: 17.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 712 Temperature: 1.350000 Total energy: -1139.423204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.423204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.215373 (E_RNA) where: Base-Base interactions energy: -780.322 where: short stacking energy: -305.104 Base-Backbone interact. energy: 1.072 local terms energy: -375.965348 where: bonds (distance) C4'-P energy: -88.468 bonds (distance) P-C4' energy: -88.956 flat angles C4'-P-C4' energy: -76.485 flat angles P-C4'-P energy: -49.307 tors. eta vs tors. theta energy: -72.749 Dist. restrs. and SS energy: 15.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 713 Temperature: 0.900000 Total energy: -1884.982827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.982827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.063047 (E_RNA) where: Base-Base interactions energy: -1317.065 where: short stacking energy: -551.210 Base-Backbone interact. energy: -2.885 local terms energy: -566.113448 where: bonds (distance) C4'-P energy: -97.419 bonds (distance) P-C4' energy: -107.102 flat angles C4'-P-C4' energy: -121.568 flat angles P-C4'-P energy: -74.945 tors. eta vs tors. theta energy: -165.079 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 713 Temperature: 0.950000 Total energy: -1860.932418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.932418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.145090 (E_RNA) where: Base-Base interactions energy: -1287.789 where: short stacking energy: -560.014 Base-Backbone interact. energy: 0.157 local terms energy: -580.513548 where: bonds (distance) C4'-P energy: -105.832 bonds (distance) P-C4' energy: -95.845 flat angles C4'-P-C4' energy: -120.684 flat angles P-C4'-P energy: -86.805 tors. eta vs tors. theta energy: -171.348 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 713 Temperature: 1.000000 Total energy: -1734.507715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.507715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.905368 (E_RNA) where: Base-Base interactions energy: -1225.135 where: short stacking energy: -469.603 Base-Backbone interact. energy: 0.561 local terms energy: -511.330904 where: bonds (distance) C4'-P energy: -92.160 bonds (distance) P-C4' energy: -99.655 flat angles C4'-P-C4' energy: -115.908 flat angles P-C4'-P energy: -70.584 tors. eta vs tors. theta energy: -133.024 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 713 Temperature: 1.050000 Total energy: -1653.009823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.009823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.449158 (E_RNA) where: Base-Base interactions energy: -1148.656 where: short stacking energy: -480.355 Base-Backbone interact. energy: -5.830 local terms energy: -499.962947 where: bonds (distance) C4'-P energy: -92.751 bonds (distance) P-C4' energy: -86.141 flat angles C4'-P-C4' energy: -118.815 flat angles P-C4'-P energy: -67.157 tors. eta vs tors. theta energy: -135.099 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 713 Temperature: 1.100000 Total energy: -1595.005000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.005000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.801912 (E_RNA) where: Base-Base interactions energy: -1132.706 where: short stacking energy: -478.546 Base-Backbone interact. energy: 0.975 local terms energy: -471.071670 where: bonds (distance) C4'-P energy: -89.471 bonds (distance) P-C4' energy: -78.158 flat angles C4'-P-C4' energy: -107.691 flat angles P-C4'-P energy: -63.955 tors. eta vs tors. theta energy: -131.797 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 713 Temperature: 1.150000 Total energy: -1502.051028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.051028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.775901 (E_RNA) where: Base-Base interactions energy: -1045.012 where: short stacking energy: -415.633 Base-Backbone interact. energy: 1.029 local terms energy: -463.792787 where: bonds (distance) C4'-P energy: -107.396 bonds (distance) P-C4' energy: -89.168 flat angles C4'-P-C4' energy: -102.329 flat angles P-C4'-P energy: -53.715 tors. eta vs tors. theta energy: -111.185 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 713 Temperature: 1.200000 Total energy: -1472.250507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.250507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.485605 (E_RNA) where: Base-Base interactions energy: -1024.387 where: short stacking energy: -416.260 Base-Backbone interact. energy: -4.429 local terms energy: -453.669070 where: bonds (distance) C4'-P energy: -87.990 bonds (distance) P-C4' energy: -79.590 flat angles C4'-P-C4' energy: -104.256 flat angles P-C4'-P energy: -66.487 tors. eta vs tors. theta energy: -115.346 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 713 Temperature: 1.250000 Total energy: -1368.290993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.290993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.304867 (E_RNA) where: Base-Base interactions energy: -991.415 where: short stacking energy: -404.101 Base-Backbone interact. energy: -0.802 local terms energy: -378.087351 where: bonds (distance) C4'-P energy: -71.330 bonds (distance) P-C4' energy: -68.088 flat angles C4'-P-C4' energy: -80.185 flat angles P-C4'-P energy: -59.766 tors. eta vs tors. theta energy: -98.719 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 713 Temperature: 1.300000 Total energy: -1342.169287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.169287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.247266 (E_RNA) where: Base-Base interactions energy: -930.333 where: short stacking energy: -380.197 Base-Backbone interact. energy: -2.379 local terms energy: -413.535117 where: bonds (distance) C4'-P energy: -71.926 bonds (distance) P-C4' energy: -92.292 flat angles C4'-P-C4' energy: -91.173 flat angles P-C4'-P energy: -59.899 tors. eta vs tors. theta energy: -98.245 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 713 Temperature: 1.350000 Total energy: -1135.508897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.508897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.811313 (E_RNA) where: Base-Base interactions energy: -807.523 where: short stacking energy: -300.103 Base-Backbone interact. energy: -2.694 local terms energy: -335.594845 where: bonds (distance) C4'-P energy: -77.040 bonds (distance) P-C4' energy: -75.031 flat angles C4'-P-C4' energy: -86.205 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 10.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 714 Temperature: 0.900000 Total energy: -1898.050651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.050651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.616842 (E_RNA) where: Base-Base interactions energy: -1320.326 where: short stacking energy: -547.504 Base-Backbone interact. energy: 0.399 local terms energy: -578.689846 where: bonds (distance) C4'-P energy: -104.704 bonds (distance) P-C4' energy: -93.990 flat angles C4'-P-C4' energy: -126.240 flat angles P-C4'-P energy: -87.354 tors. eta vs tors. theta energy: -166.401 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 714 Temperature: 0.950000 Total energy: -1860.838687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.838687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.067828 (E_RNA) where: Base-Base interactions energy: -1293.782 where: short stacking energy: -548.971 Base-Backbone interact. energy: -0.288 local terms energy: -572.997668 where: bonds (distance) C4'-P energy: -101.128 bonds (distance) P-C4' energy: -104.437 flat angles C4'-P-C4' energy: -116.611 flat angles P-C4'-P energy: -83.519 tors. eta vs tors. theta energy: -167.303 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 714 Temperature: 1.000000 Total energy: -1757.552167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.552167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.717824 (E_RNA) where: Base-Base interactions energy: -1246.673 where: short stacking energy: -475.974 Base-Backbone interact. energy: 1.327 local terms energy: -513.371829 where: bonds (distance) C4'-P energy: -91.609 bonds (distance) P-C4' energy: -99.105 flat angles C4'-P-C4' energy: -111.374 flat angles P-C4'-P energy: -68.308 tors. eta vs tors. theta energy: -142.976 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 714 Temperature: 1.050000 Total energy: -1669.514627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.514627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.644726 (E_RNA) where: Base-Base interactions energy: -1136.294 where: short stacking energy: -475.818 Base-Backbone interact. energy: -4.427 local terms energy: -529.924642 where: bonds (distance) C4'-P energy: -100.812 bonds (distance) P-C4' energy: -93.783 flat angles C4'-P-C4' energy: -115.852 flat angles P-C4'-P energy: -77.787 tors. eta vs tors. theta energy: -141.691 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 714 Temperature: 1.100000 Total energy: -1629.533916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.533916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.771658 (E_RNA) where: Base-Base interactions energy: -1146.379 where: short stacking energy: -452.085 Base-Backbone interact. energy: -1.429 local terms energy: -488.963662 where: bonds (distance) C4'-P energy: -95.521 bonds (distance) P-C4' energy: -99.029 flat angles C4'-P-C4' energy: -99.122 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -130.621 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 714 Temperature: 1.150000 Total energy: -1477.959916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.959916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.908989 (E_RNA) where: Base-Base interactions energy: -1029.514 where: short stacking energy: -404.152 Base-Backbone interact. energy: 2.816 local terms energy: -456.211226 where: bonds (distance) C4'-P energy: -92.963 bonds (distance) P-C4' energy: -77.315 flat angles C4'-P-C4' energy: -108.218 flat angles P-C4'-P energy: -55.975 tors. eta vs tors. theta energy: -121.740 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 714 Temperature: 1.200000 Total energy: -1514.382324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.382324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.286707 (E_RNA) where: Base-Base interactions energy: -1040.077 where: short stacking energy: -428.639 Base-Backbone interact. energy: 4.452 local terms energy: -486.662188 where: bonds (distance) C4'-P energy: -99.452 bonds (distance) P-C4' energy: -85.564 flat angles C4'-P-C4' energy: -97.427 flat angles P-C4'-P energy: -73.302 tors. eta vs tors. theta energy: -130.918 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 714 Temperature: 1.250000 Total energy: -1344.974336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.974336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.815381 (E_RNA) where: Base-Base interactions energy: -954.691 where: short stacking energy: -382.942 Base-Backbone interact. energy: 1.096 local terms energy: -394.220232 where: bonds (distance) C4'-P energy: -72.167 bonds (distance) P-C4' energy: -75.967 flat angles C4'-P-C4' energy: -88.708 flat angles P-C4'-P energy: -60.610 tors. eta vs tors. theta energy: -96.767 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 714 Temperature: 1.300000 Total energy: -1353.760598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.760598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.715756 (E_RNA) where: Base-Base interactions energy: -915.265 where: short stacking energy: -376.568 Base-Backbone interact. energy: -2.690 local terms energy: -437.761123 where: bonds (distance) C4'-P energy: -68.785 bonds (distance) P-C4' energy: -90.986 flat angles C4'-P-C4' energy: -99.753 flat angles P-C4'-P energy: -73.807 tors. eta vs tors. theta energy: -104.430 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 714 Temperature: 1.350000 Total energy: -1091.716489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.716489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.016686 (E_RNA) where: Base-Base interactions energy: -788.195 where: short stacking energy: -309.721 Base-Backbone interact. energy: -2.792 local terms energy: -324.028981 where: bonds (distance) C4'-P energy: -68.478 bonds (distance) P-C4' energy: -83.160 flat angles C4'-P-C4' energy: -83.282 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -56.414 Dist. restrs. and SS energy: 23.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 715 Temperature: 0.900000 Total energy: -1891.802155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.802155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.723134 (E_RNA) where: Base-Base interactions energy: -1315.691 where: short stacking energy: -563.105 Base-Backbone interact. energy: 1.828 local terms energy: -578.860522 where: bonds (distance) C4'-P energy: -99.336 bonds (distance) P-C4' energy: -102.856 flat angles C4'-P-C4' energy: -121.684 flat angles P-C4'-P energy: -88.101 tors. eta vs tors. theta energy: -166.882 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 715 Temperature: 0.950000 Total energy: -1882.190041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.190041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.657862 (E_RNA) where: Base-Base interactions energy: -1300.163 where: short stacking energy: -555.661 Base-Backbone interact. energy: 1.435 local terms energy: -588.929599 where: bonds (distance) C4'-P energy: -106.692 bonds (distance) P-C4' energy: -108.684 flat angles C4'-P-C4' energy: -118.796 flat angles P-C4'-P energy: -78.730 tors. eta vs tors. theta energy: -176.027 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 715 Temperature: 1.000000 Total energy: -1728.404904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.404904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.320548 (E_RNA) where: Base-Base interactions energy: -1230.361 where: short stacking energy: -481.390 Base-Backbone interact. energy: -3.692 local terms energy: -496.267802 where: bonds (distance) C4'-P energy: -94.633 bonds (distance) P-C4' energy: -90.190 flat angles C4'-P-C4' energy: -107.386 flat angles P-C4'-P energy: -70.205 tors. eta vs tors. theta energy: -133.854 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 715 Temperature: 1.050000 Total energy: -1682.473352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.473352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.448064 (E_RNA) where: Base-Base interactions energy: -1157.753 where: short stacking energy: -480.142 Base-Backbone interact. energy: 1.916 local terms energy: -527.611308 where: bonds (distance) C4'-P energy: -89.463 bonds (distance) P-C4' energy: -98.748 flat angles C4'-P-C4' energy: -121.088 flat angles P-C4'-P energy: -81.672 tors. eta vs tors. theta energy: -136.640 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 715 Temperature: 1.100000 Total energy: -1600.910559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.910559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.573506 (E_RNA) where: Base-Base interactions energy: -1112.307 where: short stacking energy: -455.774 Base-Backbone interact. energy: 1.698 local terms energy: -494.964401 where: bonds (distance) C4'-P energy: -91.003 bonds (distance) P-C4' energy: -105.108 flat angles C4'-P-C4' energy: -101.206 flat angles P-C4'-P energy: -69.159 tors. eta vs tors. theta energy: -128.489 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 715 Temperature: 1.150000 Total energy: -1570.304101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.304101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.080480 (E_RNA) where: Base-Base interactions energy: -1100.377 where: short stacking energy: -449.917 Base-Backbone interact. energy: -2.919 local terms energy: -473.784642 where: bonds (distance) C4'-P energy: -90.059 bonds (distance) P-C4' energy: -84.955 flat angles C4'-P-C4' energy: -96.681 flat angles P-C4'-P energy: -75.872 tors. eta vs tors. theta energy: -126.218 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 715 Temperature: 1.200000 Total energy: -1476.215708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.215708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.425433 (E_RNA) where: Base-Base interactions energy: -1037.284 where: short stacking energy: -419.059 Base-Backbone interact. energy: -0.541 local terms energy: -444.599700 where: bonds (distance) C4'-P energy: -82.193 bonds (distance) P-C4' energy: -102.676 flat angles C4'-P-C4' energy: -93.275 flat angles P-C4'-P energy: -56.577 tors. eta vs tors. theta energy: -109.879 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 715 Temperature: 1.250000 Total energy: -1380.949959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.949959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.335191 (E_RNA) where: Base-Base interactions energy: -961.462 where: short stacking energy: -395.597 Base-Backbone interact. energy: -2.811 local terms energy: -418.062441 where: bonds (distance) C4'-P energy: -63.533 bonds (distance) P-C4' energy: -91.601 flat angles C4'-P-C4' energy: -95.873 flat angles P-C4'-P energy: -65.537 tors. eta vs tors. theta energy: -101.519 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 715 Temperature: 1.300000 Total energy: -1305.547703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.547703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.495152 (E_RNA) where: Base-Base interactions energy: -914.257 where: short stacking energy: -364.789 Base-Backbone interact. energy: 0.116 local terms energy: -394.354082 where: bonds (distance) C4'-P energy: -82.621 bonds (distance) P-C4' energy: -92.397 flat angles C4'-P-C4' energy: -82.883 flat angles P-C4'-P energy: -56.519 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 715 Temperature: 1.350000 Total energy: -1114.786604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.786604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.607820 (E_RNA) where: Base-Base interactions energy: -792.483 where: short stacking energy: -289.325 Base-Backbone interact. energy: -0.454 local terms energy: -328.670799 where: bonds (distance) C4'-P energy: -76.088 bonds (distance) P-C4' energy: -70.314 flat angles C4'-P-C4' energy: -72.925 flat angles P-C4'-P energy: -58.032 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 716 Temperature: 0.900000 Total energy: -1885.536253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.536253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.083217 (E_RNA) where: Base-Base interactions energy: -1313.310 where: short stacking energy: -568.459 Base-Backbone interact. energy: -2.677 local terms energy: -571.095620 where: bonds (distance) C4'-P energy: -101.057 bonds (distance) P-C4' energy: -105.181 flat angles C4'-P-C4' energy: -120.556 flat angles P-C4'-P energy: -81.077 tors. eta vs tors. theta energy: -163.226 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 716 Temperature: 0.950000 Total energy: -1851.654698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.654698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.404548 (E_RNA) where: Base-Base interactions energy: -1282.764 where: short stacking energy: -553.511 Base-Backbone interact. energy: 0.768 local terms energy: -576.408430 where: bonds (distance) C4'-P energy: -101.196 bonds (distance) P-C4' energy: -98.932 flat angles C4'-P-C4' energy: -124.470 flat angles P-C4'-P energy: -88.762 tors. eta vs tors. theta energy: -163.049 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 716 Temperature: 1.000000 Total energy: -1725.891389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.891389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.191442 (E_RNA) where: Base-Base interactions energy: -1243.000 where: short stacking energy: -485.394 Base-Backbone interact. energy: -3.207 local terms energy: -482.984178 where: bonds (distance) C4'-P energy: -86.440 bonds (distance) P-C4' energy: -99.640 flat angles C4'-P-C4' energy: -106.456 flat angles P-C4'-P energy: -62.590 tors. eta vs tors. theta energy: -127.858 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 716 Temperature: 1.050000 Total energy: -1685.082303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.082303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.804113 (E_RNA) where: Base-Base interactions energy: -1184.210 where: short stacking energy: -501.186 Base-Backbone interact. energy: 0.109 local terms energy: -502.702656 where: bonds (distance) C4'-P energy: -92.500 bonds (distance) P-C4' energy: -96.033 flat angles C4'-P-C4' energy: -113.171 flat angles P-C4'-P energy: -62.442 tors. eta vs tors. theta energy: -138.558 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 716 Temperature: 1.100000 Total energy: -1602.039666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.039666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.121257 (E_RNA) where: Base-Base interactions energy: -1118.061 where: short stacking energy: -465.746 Base-Backbone interact. energy: -1.870 local terms energy: -489.190253 where: bonds (distance) C4'-P energy: -91.666 bonds (distance) P-C4' energy: -95.210 flat angles C4'-P-C4' energy: -100.481 flat angles P-C4'-P energy: -71.459 tors. eta vs tors. theta energy: -130.374 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 716 Temperature: 1.150000 Total energy: -1552.009045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.009045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.313843 (E_RNA) where: Base-Base interactions energy: -1105.051 where: short stacking energy: -450.185 Base-Backbone interact. energy: -1.690 local terms energy: -452.572366 where: bonds (distance) C4'-P energy: -72.961 bonds (distance) P-C4' energy: -79.724 flat angles C4'-P-C4' energy: -108.284 flat angles P-C4'-P energy: -62.853 tors. eta vs tors. theta energy: -128.751 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 716 Temperature: 1.200000 Total energy: -1492.386465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.386465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.767686 (E_RNA) where: Base-Base interactions energy: -1049.347 where: short stacking energy: -388.379 Base-Backbone interact. energy: 0.783 local terms energy: -445.203221 where: bonds (distance) C4'-P energy: -81.559 bonds (distance) P-C4' energy: -88.991 flat angles C4'-P-C4' energy: -105.073 flat angles P-C4'-P energy: -64.157 tors. eta vs tors. theta energy: -105.423 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 716 Temperature: 1.250000 Total energy: -1373.574436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.574436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.205674 (E_RNA) where: Base-Base interactions energy: -947.279 where: short stacking energy: -382.671 Base-Backbone interact. energy: -1.468 local terms energy: -428.458379 where: bonds (distance) C4'-P energy: -90.194 bonds (distance) P-C4' energy: -81.046 flat angles C4'-P-C4' energy: -90.358 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -115.320 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 716 Temperature: 1.300000 Total energy: -1267.546956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.546956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.370461 (E_RNA) where: Base-Base interactions energy: -886.610 where: short stacking energy: -344.965 Base-Backbone interact. energy: 1.047 local terms energy: -385.807338 where: bonds (distance) C4'-P energy: -82.912 bonds (distance) P-C4' energy: -96.011 flat angles C4'-P-C4' energy: -86.020 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -77.895 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 716 Temperature: 1.350000 Total energy: -1131.237903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.237903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.045958 (E_RNA) where: Base-Base interactions energy: -770.761 where: short stacking energy: -297.947 Base-Backbone interact. energy: 2.788 local terms energy: -383.072851 where: bonds (distance) C4'-P energy: -98.514 bonds (distance) P-C4' energy: -88.366 flat angles C4'-P-C4' energy: -84.658 flat angles P-C4'-P energy: -49.070 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 19.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 717 Temperature: 0.900000 Total energy: -1880.642422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.642422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.940823 (E_RNA) where: Base-Base interactions energy: -1290.131 where: short stacking energy: -555.402 Base-Backbone interact. energy: -3.464 local terms energy: -589.346014 where: bonds (distance) C4'-P energy: -98.710 bonds (distance) P-C4' energy: -118.231 flat angles C4'-P-C4' energy: -118.547 flat angles P-C4'-P energy: -81.384 tors. eta vs tors. theta energy: -172.473 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 717 Temperature: 0.950000 Total energy: -1825.045490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.045490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.748238 (E_RNA) where: Base-Base interactions energy: -1285.110 where: short stacking energy: -542.399 Base-Backbone interact. energy: -1.730 local terms energy: -545.907536 where: bonds (distance) C4'-P energy: -87.694 bonds (distance) P-C4' energy: -98.511 flat angles C4'-P-C4' energy: -119.247 flat angles P-C4'-P energy: -74.198 tors. eta vs tors. theta energy: -166.257 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 717 Temperature: 1.000000 Total energy: -1738.494552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.494552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.955205 (E_RNA) where: Base-Base interactions energy: -1233.907 where: short stacking energy: -484.891 Base-Backbone interact. energy: 3.059 local terms energy: -509.107114 where: bonds (distance) C4'-P energy: -107.777 bonds (distance) P-C4' energy: -104.371 flat angles C4'-P-C4' energy: -103.802 flat angles P-C4'-P energy: -66.753 tors. eta vs tors. theta energy: -126.404 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 717 Temperature: 1.050000 Total energy: -1669.108872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.108872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.763522 (E_RNA) where: Base-Base interactions energy: -1165.231 where: short stacking energy: -469.224 Base-Backbone interact. energy: 5.056 local terms energy: -515.588506 where: bonds (distance) C4'-P energy: -85.118 bonds (distance) P-C4' energy: -100.008 flat angles C4'-P-C4' energy: -107.206 flat angles P-C4'-P energy: -76.179 tors. eta vs tors. theta energy: -147.078 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 717 Temperature: 1.100000 Total energy: -1622.295238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.295238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.632565 (E_RNA) where: Base-Base interactions energy: -1146.096 where: short stacking energy: -472.958 Base-Backbone interact. energy: -0.199 local terms energy: -476.337534 where: bonds (distance) C4'-P energy: -97.239 bonds (distance) P-C4' energy: -79.954 flat angles C4'-P-C4' energy: -103.973 flat angles P-C4'-P energy: -61.950 tors. eta vs tors. theta energy: -133.222 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 717 Temperature: 1.150000 Total energy: -1543.536750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.536750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.999715 (E_RNA) where: Base-Base interactions energy: -1060.140 where: short stacking energy: -400.783 Base-Backbone interact. energy: -2.762 local terms energy: -492.097898 where: bonds (distance) C4'-P energy: -90.992 bonds (distance) P-C4' energy: -110.366 flat angles C4'-P-C4' energy: -105.415 flat angles P-C4'-P energy: -67.558 tors. eta vs tors. theta energy: -117.767 Dist. restrs. and SS energy: 11.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 717 Temperature: 1.200000 Total energy: -1433.224350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.224350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.838756 (E_RNA) where: Base-Base interactions energy: -1004.693 where: short stacking energy: -391.600 Base-Backbone interact. energy: -2.465 local terms energy: -429.680150 where: bonds (distance) C4'-P energy: -87.078 bonds (distance) P-C4' energy: -92.021 flat angles C4'-P-C4' energy: -111.399 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -86.611 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 717 Temperature: 1.250000 Total energy: -1369.387931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.387931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.798331 (E_RNA) where: Base-Base interactions energy: -950.888 where: short stacking energy: -387.951 Base-Backbone interact. energy: -2.585 local terms energy: -419.325192 where: bonds (distance) C4'-P energy: -90.207 bonds (distance) P-C4' energy: -80.020 flat angles C4'-P-C4' energy: -83.269 flat angles P-C4'-P energy: -65.226 tors. eta vs tors. theta energy: -100.604 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 717 Temperature: 1.300000 Total energy: -1263.198416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.198416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.884420 (E_RNA) where: Base-Base interactions energy: -873.053 where: short stacking energy: -332.015 Base-Backbone interact. energy: -2.396 local terms energy: -391.435874 where: bonds (distance) C4'-P energy: -95.930 bonds (distance) P-C4' energy: -71.667 flat angles C4'-P-C4' energy: -101.827 flat angles P-C4'-P energy: -53.712 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 717 Temperature: 1.350000 Total energy: -1134.467767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.467767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.049949 (E_RNA) where: Base-Base interactions energy: -801.320 where: short stacking energy: -314.736 Base-Backbone interact. energy: -1.155 local terms energy: -348.574829 where: bonds (distance) C4'-P energy: -62.595 bonds (distance) P-C4' energy: -94.979 flat angles C4'-P-C4' energy: -77.163 flat angles P-C4'-P energy: -48.836 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: 16.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 718 Temperature: 0.900000 Total energy: -1894.518517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.518517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.154524 (E_RNA) where: Base-Base interactions energy: -1309.249 where: short stacking energy: -564.553 Base-Backbone interact. energy: -3.167 local terms energy: -584.739255 where: bonds (distance) C4'-P energy: -105.739 bonds (distance) P-C4' energy: -102.542 flat angles C4'-P-C4' energy: -123.325 flat angles P-C4'-P energy: -82.121 tors. eta vs tors. theta energy: -171.012 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 718 Temperature: 0.950000 Total energy: -1861.593111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.593111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.354759 (E_RNA) where: Base-Base interactions energy: -1301.525 where: short stacking energy: -539.255 Base-Backbone interact. energy: -2.348 local terms energy: -565.481918 where: bonds (distance) C4'-P energy: -99.887 bonds (distance) P-C4' energy: -112.206 flat angles C4'-P-C4' energy: -117.837 flat angles P-C4'-P energy: -69.793 tors. eta vs tors. theta energy: -165.759 Dist. restrs. and SS energy: 7.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 718 Temperature: 1.000000 Total energy: -1710.528123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.528123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.576512 (E_RNA) where: Base-Base interactions energy: -1196.631 where: short stacking energy: -484.844 Base-Backbone interact. energy: -1.472 local terms energy: -514.473566 where: bonds (distance) C4'-P energy: -88.693 bonds (distance) P-C4' energy: -101.950 flat angles C4'-P-C4' energy: -111.789 flat angles P-C4'-P energy: -77.627 tors. eta vs tors. theta energy: -134.415 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 718 Temperature: 1.050000 Total energy: -1664.349012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.349012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.232841 (E_RNA) where: Base-Base interactions energy: -1170.376 where: short stacking energy: -468.644 Base-Backbone interact. energy: 0.720 local terms energy: -501.576895 where: bonds (distance) C4'-P energy: -103.618 bonds (distance) P-C4' energy: -86.646 flat angles C4'-P-C4' energy: -115.375 flat angles P-C4'-P energy: -59.572 tors. eta vs tors. theta energy: -136.367 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 718 Temperature: 1.100000 Total energy: -1560.861397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.861397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.110255 (E_RNA) where: Base-Base interactions energy: -1083.743 where: short stacking energy: -444.900 Base-Backbone interact. energy: -0.579 local terms energy: -481.787946 where: bonds (distance) C4'-P energy: -107.559 bonds (distance) P-C4' energy: -82.787 flat angles C4'-P-C4' energy: -99.438 flat angles P-C4'-P energy: -66.326 tors. eta vs tors. theta energy: -125.678 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 718 Temperature: 1.150000 Total energy: -1644.455644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.455644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.759558 (E_RNA) where: Base-Base interactions energy: -1148.781 where: short stacking energy: -450.060 Base-Backbone interact. energy: -3.460 local terms energy: -493.518550 where: bonds (distance) C4'-P energy: -80.000 bonds (distance) P-C4' energy: -85.971 flat angles C4'-P-C4' energy: -110.540 flat angles P-C4'-P energy: -75.444 tors. eta vs tors. theta energy: -141.563 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 718 Temperature: 1.200000 Total energy: -1482.610995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.610995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.988290 (E_RNA) where: Base-Base interactions energy: -1020.754 where: short stacking energy: -410.008 Base-Backbone interact. energy: 5.335 local terms energy: -469.569019 where: bonds (distance) C4'-P energy: -95.853 bonds (distance) P-C4' energy: -100.867 flat angles C4'-P-C4' energy: -97.744 flat angles P-C4'-P energy: -70.438 tors. eta vs tors. theta energy: -104.666 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 718 Temperature: 1.250000 Total energy: -1359.317020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.317020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.870516 (E_RNA) where: Base-Base interactions energy: -911.650 where: short stacking energy: -359.016 Base-Backbone interact. energy: -0.515 local terms energy: -450.704927 where: bonds (distance) C4'-P energy: -86.549 bonds (distance) P-C4' energy: -72.142 flat angles C4'-P-C4' energy: -103.678 flat angles P-C4'-P energy: -73.605 tors. eta vs tors. theta energy: -114.731 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 718 Temperature: 1.300000 Total energy: -1211.106934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.106934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.083780 (E_RNA) where: Base-Base interactions energy: -863.844 where: short stacking energy: -337.179 Base-Backbone interact. energy: 0.955 local terms energy: -358.194304 where: bonds (distance) C4'-P energy: -78.830 bonds (distance) P-C4' energy: -87.996 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -52.021 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: 9.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 718 Temperature: 1.350000 Total energy: -1236.229643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.229643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.037834 (E_RNA) where: Base-Base interactions energy: -825.284 where: short stacking energy: -299.470 Base-Backbone interact. energy: -0.923 local terms energy: -414.831338 where: bonds (distance) C4'-P energy: -93.191 bonds (distance) P-C4' energy: -108.284 flat angles C4'-P-C4' energy: -85.731 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -84.538 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 719 Temperature: 0.900000 Total energy: -1897.206346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.206346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.686048 (E_RNA) where: Base-Base interactions energy: -1319.759 where: short stacking energy: -560.848 Base-Backbone interact. energy: -0.990 local terms energy: -577.937566 where: bonds (distance) C4'-P energy: -97.404 bonds (distance) P-C4' energy: -107.899 flat angles C4'-P-C4' energy: -114.281 flat angles P-C4'-P energy: -83.512 tors. eta vs tors. theta energy: -174.842 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 719 Temperature: 0.950000 Total energy: -1831.206278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.206278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.763766 (E_RNA) where: Base-Base interactions energy: -1281.140 where: short stacking energy: -536.627 Base-Backbone interact. energy: -0.848 local terms energy: -556.775884 where: bonds (distance) C4'-P energy: -106.105 bonds (distance) P-C4' energy: -96.287 flat angles C4'-P-C4' energy: -114.752 flat angles P-C4'-P energy: -75.183 tors. eta vs tors. theta energy: -164.450 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 719 Temperature: 1.000000 Total energy: -1747.761943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.761943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.262733 (E_RNA) where: Base-Base interactions energy: -1234.840 where: short stacking energy: -504.271 Base-Backbone interact. energy: -1.714 local terms energy: -513.708523 where: bonds (distance) C4'-P energy: -90.820 bonds (distance) P-C4' energy: -88.299 flat angles C4'-P-C4' energy: -115.480 flat angles P-C4'-P energy: -65.657 tors. eta vs tors. theta energy: -153.453 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 719 Temperature: 1.050000 Total energy: -1675.638375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.638375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.967696 (E_RNA) where: Base-Base interactions energy: -1168.623 where: short stacking energy: -489.223 Base-Backbone interact. energy: -1.496 local terms energy: -512.849244 where: bonds (distance) C4'-P energy: -91.926 bonds (distance) P-C4' energy: -100.103 flat angles C4'-P-C4' energy: -108.039 flat angles P-C4'-P energy: -70.792 tors. eta vs tors. theta energy: -141.989 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 719 Temperature: 1.100000 Total energy: -1637.560089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.560089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.049876 (E_RNA) where: Base-Base interactions energy: -1122.366 where: short stacking energy: -458.851 Base-Backbone interact. energy: -1.551 local terms energy: -520.132465 where: bonds (distance) C4'-P energy: -103.082 bonds (distance) P-C4' energy: -105.919 flat angles C4'-P-C4' energy: -103.774 flat angles P-C4'-P energy: -68.421 tors. eta vs tors. theta energy: -138.936 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 719 Temperature: 1.150000 Total energy: -1642.075216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.075216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.230372 (E_RNA) where: Base-Base interactions energy: -1172.555 where: short stacking energy: -489.327 Base-Backbone interact. energy: -0.294 local terms energy: -471.381356 where: bonds (distance) C4'-P energy: -73.669 bonds (distance) P-C4' energy: -80.629 flat angles C4'-P-C4' energy: -108.592 flat angles P-C4'-P energy: -69.338 tors. eta vs tors. theta energy: -139.154 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 719 Temperature: 1.200000 Total energy: -1498.405642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.405642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.645457 (E_RNA) where: Base-Base interactions energy: -1041.062 where: short stacking energy: -428.476 Base-Backbone interact. energy: 1.215 local terms energy: -460.797693 where: bonds (distance) C4'-P energy: -75.805 bonds (distance) P-C4' energy: -84.890 flat angles C4'-P-C4' energy: -112.165 flat angles P-C4'-P energy: -70.961 tors. eta vs tors. theta energy: -116.977 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 719 Temperature: 1.250000 Total energy: -1418.390101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.390101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.982248 (E_RNA) where: Base-Base interactions energy: -990.079 where: short stacking energy: -393.291 Base-Backbone interact. energy: -5.005 local terms energy: -425.898168 where: bonds (distance) C4'-P energy: -77.829 bonds (distance) P-C4' energy: -80.298 flat angles C4'-P-C4' energy: -97.290 flat angles P-C4'-P energy: -54.781 tors. eta vs tors. theta energy: -115.700 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 719 Temperature: 1.300000 Total energy: -1222.943975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.943975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.375434 (E_RNA) where: Base-Base interactions energy: -863.988 where: short stacking energy: -342.394 Base-Backbone interact. energy: 1.290 local terms energy: -368.677429 where: bonds (distance) C4'-P energy: -83.904 bonds (distance) P-C4' energy: -84.484 flat angles C4'-P-C4' energy: -76.350 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 719 Temperature: 1.350000 Total energy: -1288.447947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.447947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.979588 (E_RNA) where: Base-Base interactions energy: -896.320 where: short stacking energy: -354.996 Base-Backbone interact. energy: -0.502 local terms energy: -393.156789 where: bonds (distance) C4'-P energy: -77.781 bonds (distance) P-C4' energy: -80.961 flat angles C4'-P-C4' energy: -74.140 flat angles P-C4'-P energy: -63.047 tors. eta vs tors. theta energy: -97.228 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 720 Temperature: 0.900000 Total energy: -1879.536138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.536138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.016613 (E_RNA) where: Base-Base interactions energy: -1295.042 where: short stacking energy: -546.736 Base-Backbone interact. energy: -2.678 local terms energy: -583.296312 where: bonds (distance) C4'-P energy: -107.435 bonds (distance) P-C4' energy: -106.316 flat angles C4'-P-C4' energy: -116.068 flat angles P-C4'-P energy: -82.141 tors. eta vs tors. theta energy: -171.337 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 720 Temperature: 0.950000 Total energy: -1848.025587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.025587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.043832 (E_RNA) where: Base-Base interactions energy: -1301.187 where: short stacking energy: -539.789 Base-Backbone interact. energy: 0.286 local terms energy: -555.142633 where: bonds (distance) C4'-P energy: -94.883 bonds (distance) P-C4' energy: -104.285 flat angles C4'-P-C4' energy: -123.321 flat angles P-C4'-P energy: -70.630 tors. eta vs tors. theta energy: -162.023 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 720 Temperature: 1.000000 Total energy: -1731.982548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.982548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.861434 (E_RNA) where: Base-Base interactions energy: -1218.943 where: short stacking energy: -501.973 Base-Backbone interact. energy: 5.725 local terms energy: -520.643427 where: bonds (distance) C4'-P energy: -94.957 bonds (distance) P-C4' energy: -101.744 flat angles C4'-P-C4' energy: -114.861 flat angles P-C4'-P energy: -67.617 tors. eta vs tors. theta energy: -141.463 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 720 Temperature: 1.050000 Total energy: -1638.444177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.444177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.085952 (E_RNA) where: Base-Base interactions energy: -1138.925 where: short stacking energy: -493.452 Base-Backbone interact. energy: -1.492 local terms energy: -502.669210 where: bonds (distance) C4'-P energy: -85.468 bonds (distance) P-C4' energy: -101.476 flat angles C4'-P-C4' energy: -110.075 flat angles P-C4'-P energy: -65.180 tors. eta vs tors. theta energy: -140.469 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 720 Temperature: 1.100000 Total energy: -1596.350387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.350387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.703596 (E_RNA) where: Base-Base interactions energy: -1121.673 where: short stacking energy: -457.285 Base-Backbone interact. energy: -2.048 local terms energy: -477.983178 where: bonds (distance) C4'-P energy: -98.580 bonds (distance) P-C4' energy: -83.941 flat angles C4'-P-C4' energy: -103.036 flat angles P-C4'-P energy: -60.929 tors. eta vs tors. theta energy: -131.497 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 720 Temperature: 1.150000 Total energy: -1602.878279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.878279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.803973 (E_RNA) where: Base-Base interactions energy: -1136.235 where: short stacking energy: -456.624 Base-Backbone interact. energy: -0.644 local terms energy: -466.924639 where: bonds (distance) C4'-P energy: -85.684 bonds (distance) P-C4' energy: -90.509 flat angles C4'-P-C4' energy: -99.402 flat angles P-C4'-P energy: -61.909 tors. eta vs tors. theta energy: -129.421 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 720 Temperature: 1.200000 Total energy: -1459.491313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.491313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.476083 (E_RNA) where: Base-Base interactions energy: -1020.228 where: short stacking energy: -401.361 Base-Backbone interact. energy: -5.534 local terms energy: -435.714371 where: bonds (distance) C4'-P energy: -84.813 bonds (distance) P-C4' energy: -103.488 flat angles C4'-P-C4' energy: -87.629 flat angles P-C4'-P energy: -68.987 tors. eta vs tors. theta energy: -90.797 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 720 Temperature: 1.250000 Total energy: -1409.427144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.427144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.260459 (E_RNA) where: Base-Base interactions energy: -965.897 where: short stacking energy: -398.361 Base-Backbone interact. energy: -2.282 local terms energy: -445.081060 where: bonds (distance) C4'-P energy: -83.322 bonds (distance) P-C4' energy: -85.696 flat angles C4'-P-C4' energy: -90.587 flat angles P-C4'-P energy: -72.785 tors. eta vs tors. theta energy: -112.691 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 720 Temperature: 1.300000 Total energy: -1194.283712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.283712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.108295 (E_RNA) where: Base-Base interactions energy: -833.077 where: short stacking energy: -335.453 Base-Backbone interact. energy: -0.766 local terms energy: -371.265716 where: bonds (distance) C4'-P energy: -79.183 bonds (distance) P-C4' energy: -87.899 flat angles C4'-P-C4' energy: -76.867 flat angles P-C4'-P energy: -53.625 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 720 Temperature: 1.350000 Total energy: -1304.418244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.418244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.050885 (E_RNA) where: Base-Base interactions energy: -889.323 where: short stacking energy: -364.537 Base-Backbone interact. energy: -0.063 local terms energy: -417.665069 where: bonds (distance) C4'-P energy: -93.629 bonds (distance) P-C4' energy: -102.677 flat angles C4'-P-C4' energy: -89.181 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -82.524 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 721 Temperature: 0.900000 Total energy: -1895.268547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.268547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.214258 (E_RNA) where: Base-Base interactions energy: -1306.291 where: short stacking energy: -563.243 Base-Backbone interact. energy: -0.671 local terms energy: -589.252576 where: bonds (distance) C4'-P energy: -96.643 bonds (distance) P-C4' energy: -112.439 flat angles C4'-P-C4' energy: -126.028 flat angles P-C4'-P energy: -81.945 tors. eta vs tors. theta energy: -172.197 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 721 Temperature: 0.950000 Total energy: -1861.849470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.849470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.935888 (E_RNA) where: Base-Base interactions energy: -1303.713 where: short stacking energy: -566.142 Base-Backbone interact. energy: -0.138 local terms energy: -566.084289 where: bonds (distance) C4'-P energy: -91.674 bonds (distance) P-C4' energy: -98.893 flat angles C4'-P-C4' energy: -125.080 flat angles P-C4'-P energy: -81.577 tors. eta vs tors. theta energy: -168.860 Dist. restrs. and SS energy: 8.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 721 Temperature: 1.000000 Total energy: -1745.086302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.086302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.874048 (E_RNA) where: Base-Base interactions energy: -1222.392 where: short stacking energy: -511.610 Base-Backbone interact. energy: 4.306 local terms energy: -527.787739 where: bonds (distance) C4'-P energy: -89.476 bonds (distance) P-C4' energy: -109.501 flat angles C4'-P-C4' energy: -114.943 flat angles P-C4'-P energy: -60.779 tors. eta vs tors. theta energy: -153.089 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 721 Temperature: 1.050000 Total energy: -1673.844484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.844484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.861283 (E_RNA) where: Base-Base interactions energy: -1171.048 where: short stacking energy: -493.334 Base-Backbone interact. energy: -2.216 local terms energy: -505.596447 where: bonds (distance) C4'-P energy: -94.160 bonds (distance) P-C4' energy: -101.102 flat angles C4'-P-C4' energy: -109.595 flat angles P-C4'-P energy: -64.377 tors. eta vs tors. theta energy: -136.362 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 721 Temperature: 1.100000 Total energy: -1601.422091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.422091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.825993 (E_RNA) where: Base-Base interactions energy: -1116.635 where: short stacking energy: -452.951 Base-Backbone interact. energy: 1.470 local terms energy: -497.660841 where: bonds (distance) C4'-P energy: -99.963 bonds (distance) P-C4' energy: -98.151 flat angles C4'-P-C4' energy: -102.755 flat angles P-C4'-P energy: -66.563 tors. eta vs tors. theta energy: -130.229 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 721 Temperature: 1.150000 Total energy: -1591.628094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.628094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.555323 (E_RNA) where: Base-Base interactions energy: -1108.788 where: short stacking energy: -437.197 Base-Backbone interact. energy: -0.571 local terms energy: -484.196326 where: bonds (distance) C4'-P energy: -75.344 bonds (distance) P-C4' energy: -110.929 flat angles C4'-P-C4' energy: -107.207 flat angles P-C4'-P energy: -59.159 tors. eta vs tors. theta energy: -131.557 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 721 Temperature: 1.200000 Total energy: -1421.946745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.946745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.914772 (E_RNA) where: Base-Base interactions energy: -979.903 where: short stacking energy: -379.774 Base-Backbone interact. energy: -0.113 local terms energy: -443.898134 where: bonds (distance) C4'-P energy: -89.188 bonds (distance) P-C4' energy: -91.998 flat angles C4'-P-C4' energy: -94.031 flat angles P-C4'-P energy: -62.328 tors. eta vs tors. theta energy: -106.354 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 721 Temperature: 1.250000 Total energy: -1369.172552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.172552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.487245 (E_RNA) where: Base-Base interactions energy: -943.685 where: short stacking energy: -405.591 Base-Backbone interact. energy: -1.018 local terms energy: -429.784306 where: bonds (distance) C4'-P energy: -78.012 bonds (distance) P-C4' energy: -85.340 flat angles C4'-P-C4' energy: -94.955 flat angles P-C4'-P energy: -60.395 tors. eta vs tors. theta energy: -111.083 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 721 Temperature: 1.300000 Total energy: -1151.601847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.601847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.104538 (E_RNA) where: Base-Base interactions energy: -820.939 where: short stacking energy: -338.445 Base-Backbone interact. energy: -1.655 local terms energy: -350.510894 where: bonds (distance) C4'-P energy: -80.595 bonds (distance) P-C4' energy: -85.142 flat angles C4'-P-C4' energy: -70.997 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -68.548 Dist. restrs. and SS energy: 21.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 721 Temperature: 1.350000 Total energy: -1213.511431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.511431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.590119 (E_RNA) where: Base-Base interactions energy: -855.287 where: short stacking energy: -330.030 Base-Backbone interact. energy: 0.924 local terms energy: -369.226585 where: bonds (distance) C4'-P energy: -81.647 bonds (distance) P-C4' energy: -65.934 flat angles C4'-P-C4' energy: -85.858 flat angles P-C4'-P energy: -50.133 tors. eta vs tors. theta energy: -85.654 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 722 Temperature: 0.900000 Total energy: -1886.769368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.769368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.606979 (E_RNA) where: Base-Base interactions energy: -1315.864 where: short stacking energy: -557.910 Base-Backbone interact. energy: -4.375 local terms energy: -567.367900 where: bonds (distance) C4'-P energy: -94.345 bonds (distance) P-C4' energy: -100.540 flat angles C4'-P-C4' energy: -120.298 flat angles P-C4'-P energy: -82.048 tors. eta vs tors. theta energy: -170.137 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 722 Temperature: 0.950000 Total energy: -1864.076878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.076878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.272143 (E_RNA) where: Base-Base interactions energy: -1301.081 where: short stacking energy: -533.369 Base-Backbone interact. energy: 1.012 local terms energy: -571.202329 where: bonds (distance) C4'-P energy: -105.624 bonds (distance) P-C4' energy: -107.603 flat angles C4'-P-C4' energy: -113.031 flat angles P-C4'-P energy: -81.453 tors. eta vs tors. theta energy: -163.491 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 722 Temperature: 1.000000 Total energy: -1753.277198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.277198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.997859 (E_RNA) where: Base-Base interactions energy: -1236.183 where: short stacking energy: -535.328 Base-Backbone interact. energy: 2.071 local terms energy: -520.886616 where: bonds (distance) C4'-P energy: -90.008 bonds (distance) P-C4' energy: -98.025 flat angles C4'-P-C4' energy: -115.211 flat angles P-C4'-P energy: -69.156 tors. eta vs tors. theta energy: -148.487 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 722 Temperature: 1.050000 Total energy: -1647.070962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.070962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.627628 (E_RNA) where: Base-Base interactions energy: -1158.192 where: short stacking energy: -473.129 Base-Backbone interact. energy: -2.714 local terms energy: -492.721471 where: bonds (distance) C4'-P energy: -89.978 bonds (distance) P-C4' energy: -82.875 flat angles C4'-P-C4' energy: -117.424 flat angles P-C4'-P energy: -65.671 tors. eta vs tors. theta energy: -136.773 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 722 Temperature: 1.100000 Total energy: -1595.870009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.870009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.629473 (E_RNA) where: Base-Base interactions energy: -1091.340 where: short stacking energy: -440.853 Base-Backbone interact. energy: -3.577 local terms energy: -508.712891 where: bonds (distance) C4'-P energy: -99.607 bonds (distance) P-C4' energy: -105.334 flat angles C4'-P-C4' energy: -105.738 flat angles P-C4'-P energy: -65.843 tors. eta vs tors. theta energy: -132.191 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 722 Temperature: 1.150000 Total energy: -1587.257697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.257697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.500371 (E_RNA) where: Base-Base interactions energy: -1101.528 where: short stacking energy: -427.649 Base-Backbone interact. energy: -2.074 local terms energy: -485.898619 where: bonds (distance) C4'-P energy: -92.102 bonds (distance) P-C4' energy: -91.996 flat angles C4'-P-C4' energy: -104.002 flat angles P-C4'-P energy: -68.366 tors. eta vs tors. theta energy: -129.433 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 722 Temperature: 1.200000 Total energy: -1418.997953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.997953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.539284 (E_RNA) where: Base-Base interactions energy: -964.288 where: short stacking energy: -405.707 Base-Backbone interact. energy: -2.723 local terms energy: -454.529033 where: bonds (distance) C4'-P energy: -97.747 bonds (distance) P-C4' energy: -81.060 flat angles C4'-P-C4' energy: -91.564 flat angles P-C4'-P energy: -71.645 tors. eta vs tors. theta energy: -112.513 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 722 Temperature: 1.250000 Total energy: -1386.518163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.518163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.178137 (E_RNA) where: Base-Base interactions energy: -953.365 where: short stacking energy: -397.380 Base-Backbone interact. energy: 1.007 local terms energy: -436.820176 where: bonds (distance) C4'-P energy: -76.875 bonds (distance) P-C4' energy: -88.655 flat angles C4'-P-C4' energy: -93.827 flat angles P-C4'-P energy: -53.898 tors. eta vs tors. theta energy: -123.566 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 722 Temperature: 1.300000 Total energy: -1238.322140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.322140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.094708 (E_RNA) where: Base-Base interactions energy: -863.589 where: short stacking energy: -339.145 Base-Backbone interact. energy: 2.495 local terms energy: -380.001302 where: bonds (distance) C4'-P energy: -86.205 bonds (distance) P-C4' energy: -76.526 flat angles C4'-P-C4' energy: -87.440 flat angles P-C4'-P energy: -54.955 tors. eta vs tors. theta energy: -74.875 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 722 Temperature: 1.350000 Total energy: -1132.065943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.065943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.774412 (E_RNA) where: Base-Base interactions energy: -796.009 where: short stacking energy: -314.264 Base-Backbone interact. energy: 10.381 local terms energy: -361.146236 where: bonds (distance) C4'-P energy: -82.084 bonds (distance) P-C4' energy: -69.067 flat angles C4'-P-C4' energy: -93.365 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -65.606 Dist. restrs. and SS energy: 14.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 723 Temperature: 0.900000 Total energy: -1911.782347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.782347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.746388 (E_RNA) where: Base-Base interactions energy: -1338.755 where: short stacking energy: -564.076 Base-Backbone interact. energy: -3.697 local terms energy: -570.295171 where: bonds (distance) C4'-P energy: -93.831 bonds (distance) P-C4' energy: -96.802 flat angles C4'-P-C4' energy: -122.140 flat angles P-C4'-P energy: -87.570 tors. eta vs tors. theta energy: -169.952 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 723 Temperature: 0.950000 Total energy: -1864.129401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.129401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.243098 (E_RNA) where: Base-Base interactions energy: -1296.564 where: short stacking energy: -555.203 Base-Backbone interact. energy: -1.957 local terms energy: -573.721999 where: bonds (distance) C4'-P energy: -99.755 bonds (distance) P-C4' energy: -97.602 flat angles C4'-P-C4' energy: -121.738 flat angles P-C4'-P energy: -86.331 tors. eta vs tors. theta energy: -168.297 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 723 Temperature: 1.000000 Total energy: -1747.687064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.687064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.502355 (E_RNA) where: Base-Base interactions energy: -1236.174 where: short stacking energy: -497.463 Base-Backbone interact. energy: 4.193 local terms energy: -518.521842 where: bonds (distance) C4'-P energy: -86.918 bonds (distance) P-C4' energy: -100.530 flat angles C4'-P-C4' energy: -114.444 flat angles P-C4'-P energy: -66.153 tors. eta vs tors. theta energy: -150.475 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 723 Temperature: 1.050000 Total energy: -1651.452740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.452740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.320792 (E_RNA) where: Base-Base interactions energy: -1163.842 where: short stacking energy: -466.728 Base-Backbone interact. energy: -0.979 local terms energy: -489.499568 where: bonds (distance) C4'-P energy: -86.648 bonds (distance) P-C4' energy: -89.433 flat angles C4'-P-C4' energy: -112.631 flat angles P-C4'-P energy: -72.529 tors. eta vs tors. theta energy: -128.259 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 723 Temperature: 1.100000 Total energy: -1619.047720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.047720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.452092 (E_RNA) where: Base-Base interactions energy: -1122.041 where: short stacking energy: -464.845 Base-Backbone interact. energy: -2.045 local terms energy: -501.366650 where: bonds (distance) C4'-P energy: -92.927 bonds (distance) P-C4' energy: -98.587 flat angles C4'-P-C4' energy: -104.086 flat angles P-C4'-P energy: -69.219 tors. eta vs tors. theta energy: -136.548 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 723 Temperature: 1.150000 Total energy: -1615.860146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.860146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.091000 (E_RNA) where: Base-Base interactions energy: -1135.013 where: short stacking energy: -457.526 Base-Backbone interact. energy: -2.756 local terms energy: -479.321345 where: bonds (distance) C4'-P energy: -81.944 bonds (distance) P-C4' energy: -83.779 flat angles C4'-P-C4' energy: -112.931 flat angles P-C4'-P energy: -67.424 tors. eta vs tors. theta energy: -133.243 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 723 Temperature: 1.200000 Total energy: -1481.467573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.467573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.128761 (E_RNA) where: Base-Base interactions energy: -1051.249 where: short stacking energy: -424.151 Base-Backbone interact. energy: -0.364 local terms energy: -434.515026 where: bonds (distance) C4'-P energy: -78.410 bonds (distance) P-C4' energy: -83.340 flat angles C4'-P-C4' energy: -93.304 flat angles P-C4'-P energy: -71.656 tors. eta vs tors. theta energy: -107.805 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 723 Temperature: 1.250000 Total energy: -1420.131860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.131860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.658717 (E_RNA) where: Base-Base interactions energy: -995.554 where: short stacking energy: -420.203 Base-Backbone interact. energy: -0.209 local terms energy: -429.895871 where: bonds (distance) C4'-P energy: -72.160 bonds (distance) P-C4' energy: -85.592 flat angles C4'-P-C4' energy: -102.449 flat angles P-C4'-P energy: -57.657 tors. eta vs tors. theta energy: -112.038 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 723 Temperature: 1.300000 Total energy: -1282.978146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.978146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.948626 (E_RNA) where: Base-Base interactions energy: -875.832 where: short stacking energy: -358.310 Base-Backbone interact. energy: 1.918 local terms energy: -415.034873 where: bonds (distance) C4'-P energy: -85.696 bonds (distance) P-C4' energy: -81.454 flat angles C4'-P-C4' energy: -102.660 flat angles P-C4'-P energy: -58.106 tors. eta vs tors. theta energy: -87.119 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 723 Temperature: 1.350000 Total energy: -1118.267334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.267334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.224714 (E_RNA) where: Base-Base interactions energy: -770.126 where: short stacking energy: -312.505 Base-Backbone interact. energy: 3.939 local terms energy: -363.036825 where: bonds (distance) C4'-P energy: -77.448 bonds (distance) P-C4' energy: -89.933 flat angles C4'-P-C4' energy: -94.379 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: 10.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 724 Temperature: 0.900000 Total energy: -1901.779515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.779515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.147685 (E_RNA) where: Base-Base interactions energy: -1320.284 where: short stacking energy: -564.442 Base-Backbone interact. energy: -2.170 local terms energy: -580.693469 where: bonds (distance) C4'-P energy: -103.293 bonds (distance) P-C4' energy: -112.287 flat angles C4'-P-C4' energy: -120.523 flat angles P-C4'-P energy: -74.879 tors. eta vs tors. theta energy: -169.712 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 724 Temperature: 0.950000 Total energy: -1893.171132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.171132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.340697 (E_RNA) where: Base-Base interactions energy: -1328.720 where: short stacking energy: -588.685 Base-Backbone interact. energy: -0.025 local terms energy: -571.595524 where: bonds (distance) C4'-P energy: -96.737 bonds (distance) P-C4' energy: -102.721 flat angles C4'-P-C4' energy: -111.349 flat angles P-C4'-P energy: -81.964 tors. eta vs tors. theta energy: -178.825 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 724 Temperature: 1.000000 Total energy: -1689.022669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.022669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.543339 (E_RNA) where: Base-Base interactions energy: -1180.622 where: short stacking energy: -484.735 Base-Backbone interact. energy: -3.597 local terms energy: -510.324682 where: bonds (distance) C4'-P energy: -102.864 bonds (distance) P-C4' energy: -91.757 flat angles C4'-P-C4' energy: -113.954 flat angles P-C4'-P energy: -62.764 tors. eta vs tors. theta energy: -138.986 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 724 Temperature: 1.050000 Total energy: -1677.149111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.149111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.771849 (E_RNA) where: Base-Base interactions energy: -1167.281 where: short stacking energy: -493.633 Base-Backbone interact. energy: -0.956 local terms energy: -511.534817 where: bonds (distance) C4'-P energy: -98.250 bonds (distance) P-C4' energy: -98.997 flat angles C4'-P-C4' energy: -110.387 flat angles P-C4'-P energy: -60.712 tors. eta vs tors. theta energy: -143.188 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 724 Temperature: 1.100000 Total energy: -1622.788608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.788608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.309374 (E_RNA) where: Base-Base interactions energy: -1118.604 where: short stacking energy: -487.255 Base-Backbone interact. energy: 4.073 local terms energy: -509.778303 where: bonds (distance) C4'-P energy: -92.420 bonds (distance) P-C4' energy: -92.169 flat angles C4'-P-C4' energy: -110.593 flat angles P-C4'-P energy: -73.495 tors. eta vs tors. theta energy: -141.102 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 724 Temperature: 1.150000 Total energy: -1557.669225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.669225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.554219 (E_RNA) where: Base-Base interactions energy: -1054.193 where: short stacking energy: -437.844 Base-Backbone interact. energy: -4.557 local terms energy: -502.803743 where: bonds (distance) C4'-P energy: -84.952 bonds (distance) P-C4' energy: -90.924 flat angles C4'-P-C4' energy: -114.342 flat angles P-C4'-P energy: -77.056 tors. eta vs tors. theta energy: -135.530 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 724 Temperature: 1.200000 Total energy: -1496.825287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.825287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.073651 (E_RNA) where: Base-Base interactions energy: -1072.421 where: short stacking energy: -422.466 Base-Backbone interact. energy: -0.332 local terms energy: -426.320621 where: bonds (distance) C4'-P energy: -73.186 bonds (distance) P-C4' energy: -83.193 flat angles C4'-P-C4' energy: -84.399 flat angles P-C4'-P energy: -64.327 tors. eta vs tors. theta energy: -121.216 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 724 Temperature: 1.250000 Total energy: -1404.768482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.768482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.878167 (E_RNA) where: Base-Base interactions energy: -978.950 where: short stacking energy: -394.729 Base-Backbone interact. energy: -0.583 local terms energy: -429.344974 where: bonds (distance) C4'-P energy: -63.111 bonds (distance) P-C4' energy: -105.657 flat angles C4'-P-C4' energy: -95.680 flat angles P-C4'-P energy: -58.357 tors. eta vs tors. theta energy: -106.539 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 724 Temperature: 1.300000 Total energy: -1249.733532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.733532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.970989 (E_RNA) where: Base-Base interactions energy: -884.004 where: short stacking energy: -336.962 Base-Backbone interact. energy: -0.720 local terms energy: -372.247442 where: bonds (distance) C4'-P energy: -76.094 bonds (distance) P-C4' energy: -83.397 flat angles C4'-P-C4' energy: -88.753 flat angles P-C4'-P energy: -57.425 tors. eta vs tors. theta energy: -66.577 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 724 Temperature: 1.350000 Total energy: -1134.506822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.506822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.152038 (E_RNA) where: Base-Base interactions energy: -811.438 where: short stacking energy: -321.993 Base-Backbone interact. energy: 1.725 local terms energy: -337.438938 where: bonds (distance) C4'-P energy: -79.467 bonds (distance) P-C4' energy: -74.614 flat angles C4'-P-C4' energy: -84.544 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: 12.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 725 Temperature: 0.900000 Total energy: -1883.906352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.906352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.194908 (E_RNA) where: Base-Base interactions energy: -1312.182 where: short stacking energy: -546.584 Base-Backbone interact. energy: -2.939 local terms energy: -570.073114 where: bonds (distance) C4'-P energy: -95.844 bonds (distance) P-C4' energy: -104.905 flat angles C4'-P-C4' energy: -125.173 flat angles P-C4'-P energy: -79.427 tors. eta vs tors. theta energy: -164.724 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 725 Temperature: 0.950000 Total energy: -1847.217864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.217864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.989046 (E_RNA) where: Base-Base interactions energy: -1279.534 where: short stacking energy: -550.307 Base-Backbone interact. energy: 0.029 local terms energy: -574.484140 where: bonds (distance) C4'-P energy: -112.630 bonds (distance) P-C4' energy: -89.522 flat angles C4'-P-C4' energy: -118.388 flat angles P-C4'-P energy: -84.218 tors. eta vs tors. theta energy: -169.725 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 725 Temperature: 1.000000 Total energy: -1679.209260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.209260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.236478 (E_RNA) where: Base-Base interactions energy: -1167.240 where: short stacking energy: -482.556 Base-Backbone interact. energy: -2.286 local terms energy: -515.710065 where: bonds (distance) C4'-P energy: -91.197 bonds (distance) P-C4' energy: -89.070 flat angles C4'-P-C4' energy: -120.822 flat angles P-C4'-P energy: -82.899 tors. eta vs tors. theta energy: -131.722 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 725 Temperature: 1.050000 Total energy: -1722.237975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.237975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.121005 (E_RNA) where: Base-Base interactions energy: -1196.975 where: short stacking energy: -473.258 Base-Backbone interact. energy: 0.511 local terms energy: -526.657393 where: bonds (distance) C4'-P energy: -105.849 bonds (distance) P-C4' energy: -94.567 flat angles C4'-P-C4' energy: -110.730 flat angles P-C4'-P energy: -78.144 tors. eta vs tors. theta energy: -137.368 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 725 Temperature: 1.100000 Total energy: -1673.689826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.689826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.916471 (E_RNA) where: Base-Base interactions energy: -1150.200 where: short stacking energy: -464.567 Base-Backbone interact. energy: -0.777 local terms energy: -526.939121 where: bonds (distance) C4'-P energy: -93.144 bonds (distance) P-C4' energy: -105.505 flat angles C4'-P-C4' energy: -107.226 flat angles P-C4'-P energy: -80.789 tors. eta vs tors. theta energy: -140.275 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 725 Temperature: 1.150000 Total energy: -1534.907715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.907715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.620891 (E_RNA) where: Base-Base interactions energy: -1066.937 where: short stacking energy: -427.262 Base-Backbone interact. energy: -0.597 local terms energy: -477.086811 where: bonds (distance) C4'-P energy: -92.142 bonds (distance) P-C4' energy: -94.458 flat angles C4'-P-C4' energy: -103.756 flat angles P-C4'-P energy: -59.882 tors. eta vs tors. theta energy: -126.849 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 725 Temperature: 1.200000 Total energy: -1519.089727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.089727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.338990 (E_RNA) where: Base-Base interactions energy: -1063.586 where: short stacking energy: -437.002 Base-Backbone interact. energy: 1.623 local terms energy: -462.375769 where: bonds (distance) C4'-P energy: -85.272 bonds (distance) P-C4' energy: -89.468 flat angles C4'-P-C4' energy: -103.531 flat angles P-C4'-P energy: -63.764 tors. eta vs tors. theta energy: -120.342 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 725 Temperature: 1.250000 Total energy: -1358.940921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.940921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.092362 (E_RNA) where: Base-Base interactions energy: -924.577 where: short stacking energy: -391.152 Base-Backbone interact. energy: -3.785 local terms energy: -433.729634 where: bonds (distance) C4'-P energy: -85.061 bonds (distance) P-C4' energy: -89.878 flat angles C4'-P-C4' energy: -100.502 flat angles P-C4'-P energy: -56.030 tors. eta vs tors. theta energy: -102.258 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 725 Temperature: 1.300000 Total energy: -1295.104361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.104361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.471862 (E_RNA) where: Base-Base interactions energy: -896.073 where: short stacking energy: -358.676 Base-Backbone interact. energy: 0.726 local terms energy: -402.124612 where: bonds (distance) C4'-P energy: -74.106 bonds (distance) P-C4' energy: -98.066 flat angles C4'-P-C4' energy: -82.221 flat angles P-C4'-P energy: -61.493 tors. eta vs tors. theta energy: -86.239 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 725 Temperature: 1.350000 Total energy: -1117.993999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.993999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.487692 (E_RNA) where: Base-Base interactions energy: -747.043 where: short stacking energy: -285.500 Base-Backbone interact. energy: 0.953 local terms energy: -379.397368 where: bonds (distance) C4'-P energy: -91.271 bonds (distance) P-C4' energy: -84.083 flat angles C4'-P-C4' energy: -83.014 flat angles P-C4'-P energy: -54.965 tors. eta vs tors. theta energy: -66.065 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 726 Temperature: 0.900000 Total energy: -1862.569561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.569561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.801796 (E_RNA) where: Base-Base interactions energy: -1281.872 where: short stacking energy: -547.587 Base-Backbone interact. energy: -5.809 local terms energy: -576.121252 where: bonds (distance) C4'-P energy: -93.952 bonds (distance) P-C4' energy: -114.046 flat angles C4'-P-C4' energy: -117.923 flat angles P-C4'-P energy: -88.867 tors. eta vs tors. theta energy: -161.332 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 726 Temperature: 0.950000 Total energy: -1870.512953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.512953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.477618 (E_RNA) where: Base-Base interactions energy: -1313.885 where: short stacking energy: -568.125 Base-Backbone interact. energy: -0.317 local terms energy: -562.276421 where: bonds (distance) C4'-P energy: -90.612 bonds (distance) P-C4' energy: -103.285 flat angles C4'-P-C4' energy: -112.897 flat angles P-C4'-P energy: -83.041 tors. eta vs tors. theta energy: -172.441 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 726 Temperature: 1.000000 Total energy: -1759.619729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.619729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.306032 (E_RNA) where: Base-Base interactions energy: -1207.093 where: short stacking energy: -513.443 Base-Backbone interact. energy: -3.737 local terms energy: -551.476360 where: bonds (distance) C4'-P energy: -97.737 bonds (distance) P-C4' energy: -110.996 flat angles C4'-P-C4' energy: -111.932 flat angles P-C4'-P energy: -73.616 tors. eta vs tors. theta energy: -157.195 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 726 Temperature: 1.050000 Total energy: -1646.679549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.679549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.895785 (E_RNA) where: Base-Base interactions energy: -1148.789 where: short stacking energy: -476.688 Base-Backbone interact. energy: -0.907 local terms energy: -503.200372 where: bonds (distance) C4'-P energy: -86.898 bonds (distance) P-C4' energy: -89.987 flat angles C4'-P-C4' energy: -116.849 flat angles P-C4'-P energy: -70.059 tors. eta vs tors. theta energy: -139.406 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 726 Temperature: 1.100000 Total energy: -1732.954934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.954934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.622626 (E_RNA) where: Base-Base interactions energy: -1199.115 where: short stacking energy: -503.854 Base-Backbone interact. energy: 1.189 local terms energy: -535.696377 where: bonds (distance) C4'-P energy: -93.479 bonds (distance) P-C4' energy: -92.830 flat angles C4'-P-C4' energy: -121.076 flat angles P-C4'-P energy: -76.664 tors. eta vs tors. theta energy: -151.648 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 726 Temperature: 1.150000 Total energy: -1525.840063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.840063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.014270 (E_RNA) where: Base-Base interactions energy: -1077.419 where: short stacking energy: -440.504 Base-Backbone interact. energy: 7.172 local terms energy: -460.767422 where: bonds (distance) C4'-P energy: -84.533 bonds (distance) P-C4' energy: -85.985 flat angles C4'-P-C4' energy: -102.084 flat angles P-C4'-P energy: -67.109 tors. eta vs tors. theta energy: -121.056 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 726 Temperature: 1.200000 Total energy: -1502.649466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.649466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.598076 (E_RNA) where: Base-Base interactions energy: -1059.060 where: short stacking energy: -440.392 Base-Backbone interact. energy: -4.027 local terms energy: -444.511056 where: bonds (distance) C4'-P energy: -88.540 bonds (distance) P-C4' energy: -80.503 flat angles C4'-P-C4' energy: -90.779 flat angles P-C4'-P energy: -59.797 tors. eta vs tors. theta energy: -124.892 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 726 Temperature: 1.250000 Total energy: -1400.089744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.089744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.281857 (E_RNA) where: Base-Base interactions energy: -940.519 where: short stacking energy: -387.636 Base-Backbone interact. energy: -0.594 local terms energy: -464.169632 where: bonds (distance) C4'-P energy: -91.804 bonds (distance) P-C4' energy: -97.331 flat angles C4'-P-C4' energy: -109.581 flat angles P-C4'-P energy: -54.479 tors. eta vs tors. theta energy: -110.975 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 726 Temperature: 1.300000 Total energy: -1235.603914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.603914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.960610 (E_RNA) where: Base-Base interactions energy: -866.048 where: short stacking energy: -340.397 Base-Backbone interact. energy: 2.333 local terms energy: -381.245870 where: bonds (distance) C4'-P energy: -68.693 bonds (distance) P-C4' energy: -94.931 flat angles C4'-P-C4' energy: -83.091 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -91.311 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 726 Temperature: 1.350000 Total energy: -1125.836457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.836457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.029361 (E_RNA) where: Base-Base interactions energy: -770.774 where: short stacking energy: -295.369 Base-Backbone interact. energy: 0.285 local terms energy: -369.540346 where: bonds (distance) C4'-P energy: -92.431 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -104.109 flat angles P-C4'-P energy: -57.051 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 14.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 727 Temperature: 0.900000 Total energy: -1868.043150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.043150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.524196 (E_RNA) where: Base-Base interactions energy: -1290.820 where: short stacking energy: -571.855 Base-Backbone interact. energy: 0.194 local terms energy: -578.897338 where: bonds (distance) C4'-P energy: -96.002 bonds (distance) P-C4' energy: -107.996 flat angles C4'-P-C4' energy: -130.995 flat angles P-C4'-P energy: -86.206 tors. eta vs tors. theta energy: -157.699 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 727 Temperature: 0.950000 Total energy: -1836.910448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.910448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.643691 (E_RNA) where: Base-Base interactions energy: -1289.238 where: short stacking energy: -562.698 Base-Backbone interact. energy: -2.238 local terms energy: -553.166985 where: bonds (distance) C4'-P energy: -105.043 bonds (distance) P-C4' energy: -88.170 flat angles C4'-P-C4' energy: -110.355 flat angles P-C4'-P energy: -81.710 tors. eta vs tors. theta energy: -167.888 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 727 Temperature: 1.000000 Total energy: -1762.812916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.812916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.605578 (E_RNA) where: Base-Base interactions energy: -1209.664 where: short stacking energy: -507.847 Base-Backbone interact. energy: -3.828 local terms energy: -550.114299 where: bonds (distance) C4'-P energy: -99.084 bonds (distance) P-C4' energy: -112.366 flat angles C4'-P-C4' energy: -122.056 flat angles P-C4'-P energy: -66.895 tors. eta vs tors. theta energy: -149.713 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 727 Temperature: 1.050000 Total energy: -1732.499261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.499261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.126863 (E_RNA) where: Base-Base interactions energy: -1200.904 where: short stacking energy: -516.444 Base-Backbone interact. energy: -0.350 local terms energy: -532.873231 where: bonds (distance) C4'-P energy: -98.620 bonds (distance) P-C4' energy: -92.590 flat angles C4'-P-C4' energy: -107.895 flat angles P-C4'-P energy: -82.057 tors. eta vs tors. theta energy: -151.711 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 727 Temperature: 1.100000 Total energy: -1589.201394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.201394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.719459 (E_RNA) where: Base-Base interactions energy: -1089.067 where: short stacking energy: -459.771 Base-Backbone interact. energy: -3.551 local terms energy: -503.101150 where: bonds (distance) C4'-P energy: -108.798 bonds (distance) P-C4' energy: -109.591 flat angles C4'-P-C4' energy: -97.329 flat angles P-C4'-P energy: -58.357 tors. eta vs tors. theta energy: -129.026 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 727 Temperature: 1.150000 Total energy: -1547.291831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.291831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.991134 (E_RNA) where: Base-Base interactions energy: -1056.112 where: short stacking energy: -432.220 Base-Backbone interact. energy: -2.014 local terms energy: -492.865464 where: bonds (distance) C4'-P energy: -92.609 bonds (distance) P-C4' energy: -94.668 flat angles C4'-P-C4' energy: -113.762 flat angles P-C4'-P energy: -65.689 tors. eta vs tors. theta energy: -126.138 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 727 Temperature: 1.200000 Total energy: -1489.428899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.428899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.977900 (E_RNA) where: Base-Base interactions energy: -1033.079 where: short stacking energy: -410.943 Base-Backbone interact. energy: -2.378 local terms energy: -457.521360 where: bonds (distance) C4'-P energy: -96.457 bonds (distance) P-C4' energy: -77.134 flat angles C4'-P-C4' energy: -111.869 flat angles P-C4'-P energy: -70.335 tors. eta vs tors. theta energy: -101.726 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 727 Temperature: 1.250000 Total energy: -1392.034180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.034180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.770444 (E_RNA) where: Base-Base interactions energy: -974.321 where: short stacking energy: -409.131 Base-Backbone interact. energy: 1.295 local terms energy: -423.744403 where: bonds (distance) C4'-P energy: -77.415 bonds (distance) P-C4' energy: -98.631 flat angles C4'-P-C4' energy: -93.733 flat angles P-C4'-P energy: -51.821 tors. eta vs tors. theta energy: -102.144 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 727 Temperature: 1.300000 Total energy: -1296.757976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.757976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.406504 (E_RNA) where: Base-Base interactions energy: -892.420 where: short stacking energy: -356.952 Base-Backbone interact. energy: -2.021 local terms energy: -415.965632 where: bonds (distance) C4'-P energy: -73.544 bonds (distance) P-C4' energy: -79.283 flat angles C4'-P-C4' energy: -101.497 flat angles P-C4'-P energy: -60.538 tors. eta vs tors. theta energy: -101.104 Dist. restrs. and SS energy: 13.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 727 Temperature: 1.350000 Total energy: -1109.945746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.945746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.058695 (E_RNA) where: Base-Base interactions energy: -769.699 where: short stacking energy: -311.090 Base-Backbone interact. energy: 4.100 local terms energy: -362.459554 where: bonds (distance) C4'-P energy: -77.630 bonds (distance) P-C4' energy: -89.939 flat angles C4'-P-C4' energy: -72.348 flat angles P-C4'-P energy: -51.174 tors. eta vs tors. theta energy: -71.369 Dist. restrs. and SS energy: 18.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 728 Temperature: 0.900000 Total energy: -1862.082475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.082475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.969617 (E_RNA) where: Base-Base interactions energy: -1284.771 where: short stacking energy: -562.096 Base-Backbone interact. energy: -2.175 local terms energy: -576.024493 where: bonds (distance) C4'-P energy: -98.125 bonds (distance) P-C4' energy: -110.321 flat angles C4'-P-C4' energy: -115.270 flat angles P-C4'-P energy: -86.902 tors. eta vs tors. theta energy: -165.406 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 728 Temperature: 0.950000 Total energy: -1820.103485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.103485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.297121 (E_RNA) where: Base-Base interactions energy: -1277.534 where: short stacking energy: -533.176 Base-Backbone interact. energy: -3.411 local terms energy: -546.352104 where: bonds (distance) C4'-P energy: -97.975 bonds (distance) P-C4' energy: -90.744 flat angles C4'-P-C4' energy: -117.905 flat angles P-C4'-P energy: -79.082 tors. eta vs tors. theta energy: -160.646 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 728 Temperature: 1.000000 Total energy: -1754.855000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.855000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.979123 (E_RNA) where: Base-Base interactions energy: -1215.560 where: short stacking energy: -501.755 Base-Backbone interact. energy: -0.170 local terms energy: -541.249103 where: bonds (distance) C4'-P energy: -100.353 bonds (distance) P-C4' energy: -92.045 flat angles C4'-P-C4' energy: -121.437 flat angles P-C4'-P energy: -75.487 tors. eta vs tors. theta energy: -151.928 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 728 Temperature: 1.050000 Total energy: -1700.769935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.769935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.327855 (E_RNA) where: Base-Base interactions energy: -1163.649 where: short stacking energy: -494.537 Base-Backbone interact. energy: -2.707 local terms energy: -535.972306 where: bonds (distance) C4'-P energy: -111.029 bonds (distance) P-C4' energy: -85.247 flat angles C4'-P-C4' energy: -112.203 flat angles P-C4'-P energy: -73.357 tors. eta vs tors. theta energy: -154.137 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 728 Temperature: 1.100000 Total energy: -1581.288005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.288005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.528564 (E_RNA) where: Base-Base interactions energy: -1083.244 where: short stacking energy: -457.896 Base-Backbone interact. energy: 2.496 local terms energy: -504.779808 where: bonds (distance) C4'-P energy: -106.091 bonds (distance) P-C4' energy: -106.552 flat angles C4'-P-C4' energy: -97.523 flat angles P-C4'-P energy: -65.169 tors. eta vs tors. theta energy: -129.445 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 728 Temperature: 1.150000 Total energy: -1535.051873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.051873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.291093 (E_RNA) where: Base-Base interactions energy: -1064.412 where: short stacking energy: -456.504 Base-Backbone interact. energy: 0.628 local terms energy: -475.506570 where: bonds (distance) C4'-P energy: -86.918 bonds (distance) P-C4' energy: -80.467 flat angles C4'-P-C4' energy: -101.451 flat angles P-C4'-P energy: -70.913 tors. eta vs tors. theta energy: -135.758 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 728 Temperature: 1.200000 Total energy: -1454.657081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.657081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.259232 (E_RNA) where: Base-Base interactions energy: -1029.705 where: short stacking energy: -419.234 Base-Backbone interact. energy: -0.188 local terms energy: -426.366072 where: bonds (distance) C4'-P energy: -86.794 bonds (distance) P-C4' energy: -85.683 flat angles C4'-P-C4' energy: -83.943 flat angles P-C4'-P energy: -54.826 tors. eta vs tors. theta energy: -115.121 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 728 Temperature: 1.250000 Total energy: -1379.483683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.483683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.117796 (E_RNA) where: Base-Base interactions energy: -940.915 where: short stacking energy: -375.951 Base-Backbone interact. energy: -2.481 local terms energy: -440.722210 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -84.906 flat angles C4'-P-C4' energy: -102.493 flat angles P-C4'-P energy: -59.628 tors. eta vs tors. theta energy: -106.357 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 728 Temperature: 1.300000 Total energy: -1283.097261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.097261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.210534 (E_RNA) where: Base-Base interactions energy: -918.329 where: short stacking energy: -358.877 Base-Backbone interact. energy: 2.475 local terms energy: -371.356587 where: bonds (distance) C4'-P energy: -81.475 bonds (distance) P-C4' energy: -72.989 flat angles C4'-P-C4' energy: -76.894 flat angles P-C4'-P energy: -50.112 tors. eta vs tors. theta energy: -89.887 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 728 Temperature: 1.350000 Total energy: -1085.935301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.935301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.999322 (E_RNA) where: Base-Base interactions energy: -759.834 where: short stacking energy: -315.108 Base-Backbone interact. energy: -0.400 local terms energy: -339.765415 where: bonds (distance) C4'-P energy: -84.449 bonds (distance) P-C4' energy: -83.565 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -66.954 Dist. restrs. and SS energy: 14.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 729 Temperature: 0.900000 Total energy: -1884.451499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.451499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.005030 (E_RNA) where: Base-Base interactions energy: -1303.519 where: short stacking energy: -536.161 Base-Backbone interact. energy: 1.116 local terms energy: -583.602136 where: bonds (distance) C4'-P energy: -111.503 bonds (distance) P-C4' energy: -99.646 flat angles C4'-P-C4' energy: -125.071 flat angles P-C4'-P energy: -89.264 tors. eta vs tors. theta energy: -158.119 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 729 Temperature: 0.950000 Total energy: -1837.660717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.660717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.321918 (E_RNA) where: Base-Base interactions energy: -1279.159 where: short stacking energy: -553.527 Base-Backbone interact. energy: -1.092 local terms energy: -564.070263 where: bonds (distance) C4'-P energy: -95.158 bonds (distance) P-C4' energy: -106.064 flat angles C4'-P-C4' energy: -117.582 flat angles P-C4'-P energy: -79.193 tors. eta vs tors. theta energy: -166.073 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 729 Temperature: 1.000000 Total energy: -1763.252706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.252706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.261726 (E_RNA) where: Base-Base interactions energy: -1228.830 where: short stacking energy: -491.602 Base-Backbone interact. energy: -0.812 local terms energy: -534.619622 where: bonds (distance) C4'-P energy: -91.791 bonds (distance) P-C4' energy: -101.597 flat angles C4'-P-C4' energy: -112.138 flat angles P-C4'-P energy: -72.973 tors. eta vs tors. theta energy: -156.120 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 729 Temperature: 1.050000 Total energy: -1641.351228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.351228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.419970 (E_RNA) where: Base-Base interactions energy: -1153.008 where: short stacking energy: -476.889 Base-Backbone interact. energy: -3.721 local terms energy: -489.690523 where: bonds (distance) C4'-P energy: -97.734 bonds (distance) P-C4' energy: -94.790 flat angles C4'-P-C4' energy: -105.448 flat angles P-C4'-P energy: -62.840 tors. eta vs tors. theta energy: -128.879 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 729 Temperature: 1.100000 Total energy: -1609.909666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.909666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.409496 (E_RNA) where: Base-Base interactions energy: -1125.219 where: short stacking energy: -455.764 Base-Backbone interact. energy: -3.811 local terms energy: -482.379560 where: bonds (distance) C4'-P energy: -82.756 bonds (distance) P-C4' energy: -83.285 flat angles C4'-P-C4' energy: -112.731 flat angles P-C4'-P energy: -67.024 tors. eta vs tors. theta energy: -136.584 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 729 Temperature: 1.150000 Total energy: -1520.978283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.978283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.901527 (E_RNA) where: Base-Base interactions energy: -1042.465 where: short stacking energy: -432.732 Base-Backbone interact. energy: -3.795 local terms energy: -478.641105 where: bonds (distance) C4'-P energy: -81.206 bonds (distance) P-C4' energy: -98.895 flat angles C4'-P-C4' energy: -104.825 flat angles P-C4'-P energy: -61.840 tors. eta vs tors. theta energy: -131.876 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 729 Temperature: 1.200000 Total energy: -1479.494417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.494417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.407372 (E_RNA) where: Base-Base interactions energy: -1048.713 where: short stacking energy: -411.477 Base-Backbone interact. energy: -1.436 local terms energy: -431.258017 where: bonds (distance) C4'-P energy: -72.070 bonds (distance) P-C4' energy: -83.196 flat angles C4'-P-C4' energy: -101.688 flat angles P-C4'-P energy: -63.577 tors. eta vs tors. theta energy: -110.727 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 729 Temperature: 1.250000 Total energy: -1356.470345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.470345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.126889 (E_RNA) where: Base-Base interactions energy: -961.318 where: short stacking energy: -393.396 Base-Backbone interact. energy: 6.638 local terms energy: -403.447581 where: bonds (distance) C4'-P energy: -82.789 bonds (distance) P-C4' energy: -79.475 flat angles C4'-P-C4' energy: -101.309 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -90.529 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 729 Temperature: 1.300000 Total energy: -1281.861417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.861417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.394467 (E_RNA) where: Base-Base interactions energy: -878.754 where: short stacking energy: -347.892 Base-Backbone interact. energy: -0.382 local terms energy: -407.257973 where: bonds (distance) C4'-P energy: -68.497 bonds (distance) P-C4' energy: -93.677 flat angles C4'-P-C4' energy: -94.966 flat angles P-C4'-P energy: -58.239 tors. eta vs tors. theta energy: -91.879 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 729 Temperature: 1.350000 Total energy: -1103.179651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.179651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.717731 (E_RNA) where: Base-Base interactions energy: -771.273 where: short stacking energy: -307.174 Base-Backbone interact. energy: -2.130 local terms energy: -345.314431 where: bonds (distance) C4'-P energy: -88.292 bonds (distance) P-C4' energy: -73.174 flat angles C4'-P-C4' energy: -67.003 flat angles P-C4'-P energy: -57.131 tors. eta vs tors. theta energy: -59.715 Dist. restrs. and SS energy: 15.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 730 Temperature: 0.900000 Total energy: -1899.927685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.927685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.040943 (E_RNA) where: Base-Base interactions energy: -1329.018 where: short stacking energy: -565.195 Base-Backbone interact. energy: -4.673 local terms energy: -567.349582 where: bonds (distance) C4'-P energy: -107.815 bonds (distance) P-C4' energy: -95.333 flat angles C4'-P-C4' energy: -112.307 flat angles P-C4'-P energy: -91.151 tors. eta vs tors. theta energy: -160.744 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 730 Temperature: 0.950000 Total energy: -1844.460874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.460874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.446785 (E_RNA) where: Base-Base interactions energy: -1283.918 where: short stacking energy: -559.550 Base-Backbone interact. energy: 2.044 local terms energy: -569.572310 where: bonds (distance) C4'-P energy: -106.012 bonds (distance) P-C4' energy: -102.595 flat angles C4'-P-C4' energy: -113.950 flat angles P-C4'-P energy: -85.664 tors. eta vs tors. theta energy: -161.350 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 730 Temperature: 1.000000 Total energy: -1750.865301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.865301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.132281 (E_RNA) where: Base-Base interactions energy: -1219.189 where: short stacking energy: -495.927 Base-Backbone interact. energy: -2.744 local terms energy: -530.198876 where: bonds (distance) C4'-P energy: -83.637 bonds (distance) P-C4' energy: -107.102 flat angles C4'-P-C4' energy: -118.473 flat angles P-C4'-P energy: -72.459 tors. eta vs tors. theta energy: -148.528 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 730 Temperature: 1.050000 Total energy: -1677.004019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.004019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.042711 (E_RNA) where: Base-Base interactions energy: -1190.841 where: short stacking energy: -464.289 Base-Backbone interact. energy: -2.888 local terms energy: -488.314489 where: bonds (distance) C4'-P energy: -90.201 bonds (distance) P-C4' energy: -100.278 flat angles C4'-P-C4' energy: -101.013 flat angles P-C4'-P energy: -59.658 tors. eta vs tors. theta energy: -137.165 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 730 Temperature: 1.100000 Total energy: -1644.868624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.868624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.304004 (E_RNA) where: Base-Base interactions energy: -1150.954 where: short stacking energy: -468.782 Base-Backbone interact. energy: 5.250 local terms energy: -500.599630 where: bonds (distance) C4'-P energy: -92.358 bonds (distance) P-C4' energy: -87.482 flat angles C4'-P-C4' energy: -105.218 flat angles P-C4'-P energy: -69.611 tors. eta vs tors. theta energy: -145.931 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 730 Temperature: 1.150000 Total energy: -1537.637371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.637371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.697092 (E_RNA) where: Base-Base interactions energy: -1083.239 where: short stacking energy: -419.070 Base-Backbone interact. energy: -2.770 local terms energy: -457.688397 where: bonds (distance) C4'-P energy: -93.003 bonds (distance) P-C4' energy: -84.018 flat angles C4'-P-C4' energy: -103.678 flat angles P-C4'-P energy: -58.952 tors. eta vs tors. theta energy: -118.037 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 730 Temperature: 1.200000 Total energy: -1449.145046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.145046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.397737 (E_RNA) where: Base-Base interactions energy: -1016.375 where: short stacking energy: -394.525 Base-Backbone interact. energy: 2.483 local terms energy: -438.505361 where: bonds (distance) C4'-P energy: -91.989 bonds (distance) P-C4' energy: -79.952 flat angles C4'-P-C4' energy: -101.098 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -111.433 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 730 Temperature: 1.250000 Total energy: -1361.048451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.048451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.607966 (E_RNA) where: Base-Base interactions energy: -954.601 where: short stacking energy: -405.429 Base-Backbone interact. energy: 3.001 local terms energy: -411.007839 where: bonds (distance) C4'-P energy: -74.782 bonds (distance) P-C4' energy: -91.084 flat angles C4'-P-C4' energy: -102.927 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -91.091 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 730 Temperature: 1.300000 Total energy: -1347.940983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.940983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.373873 (E_RNA) where: Base-Base interactions energy: -930.697 where: short stacking energy: -375.307 Base-Backbone interact. energy: 4.004 local terms energy: -425.680840 where: bonds (distance) C4'-P energy: -80.444 bonds (distance) P-C4' energy: -101.765 flat angles C4'-P-C4' energy: -94.370 flat angles P-C4'-P energy: -48.288 tors. eta vs tors. theta energy: -100.814 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 730 Temperature: 1.350000 Total energy: -1079.834098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.834098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.825864 (E_RNA) where: Base-Base interactions energy: -743.817 where: short stacking energy: -295.140 Base-Backbone interact. energy: -3.910 local terms energy: -349.098683 where: bonds (distance) C4'-P energy: -82.143 bonds (distance) P-C4' energy: -86.147 flat angles C4'-P-C4' energy: -66.685 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 16.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 731 Temperature: 0.900000 Total energy: -1902.383171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.383171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.422494 (E_RNA) where: Base-Base interactions energy: -1309.001 where: short stacking energy: -563.641 Base-Backbone interact. energy: -4.896 local terms energy: -589.525521 where: bonds (distance) C4'-P energy: -103.565 bonds (distance) P-C4' energy: -106.394 flat angles C4'-P-C4' energy: -121.247 flat angles P-C4'-P energy: -87.472 tors. eta vs tors. theta energy: -170.847 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 731 Temperature: 0.950000 Total energy: -1856.313464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.313464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.075550 (E_RNA) where: Base-Base interactions energy: -1300.669 where: short stacking energy: -554.044 Base-Backbone interact. energy: 1.572 local terms energy: -564.978965 where: bonds (distance) C4'-P energy: -97.370 bonds (distance) P-C4' energy: -99.623 flat angles C4'-P-C4' energy: -119.110 flat angles P-C4'-P energy: -81.237 tors. eta vs tors. theta energy: -167.637 Dist. restrs. and SS energy: 7.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 731 Temperature: 1.000000 Total energy: -1756.189472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.189472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.570362 (E_RNA) where: Base-Base interactions energy: -1224.412 where: short stacking energy: -504.143 Base-Backbone interact. energy: -1.452 local terms energy: -531.707138 where: bonds (distance) C4'-P energy: -102.419 bonds (distance) P-C4' energy: -105.223 flat angles C4'-P-C4' energy: -108.861 flat angles P-C4'-P energy: -72.740 tors. eta vs tors. theta energy: -142.465 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 731 Temperature: 1.050000 Total energy: -1675.462426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.462426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.266001 (E_RNA) where: Base-Base interactions energy: -1181.219 where: short stacking energy: -450.442 Base-Backbone interact. energy: -2.947 local terms energy: -495.099995 where: bonds (distance) C4'-P energy: -92.362 bonds (distance) P-C4' energy: -93.541 flat angles C4'-P-C4' energy: -107.255 flat angles P-C4'-P energy: -63.383 tors. eta vs tors. theta energy: -138.559 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 731 Temperature: 1.100000 Total energy: -1621.534092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.534092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.004886 (E_RNA) where: Base-Base interactions energy: -1133.469 where: short stacking energy: -447.316 Base-Backbone interact. energy: -4.874 local terms energy: -487.662166 where: bonds (distance) C4'-P energy: -93.793 bonds (distance) P-C4' energy: -83.100 flat angles C4'-P-C4' energy: -102.702 flat angles P-C4'-P energy: -75.088 tors. eta vs tors. theta energy: -132.979 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 731 Temperature: 1.150000 Total energy: -1566.054570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.054570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.908336 (E_RNA) where: Base-Base interactions energy: -1088.788 where: short stacking energy: -450.981 Base-Backbone interact. energy: -0.449 local terms energy: -481.671375 where: bonds (distance) C4'-P energy: -97.283 bonds (distance) P-C4' energy: -83.933 flat angles C4'-P-C4' energy: -110.200 flat angles P-C4'-P energy: -57.088 tors. eta vs tors. theta energy: -133.167 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 731 Temperature: 1.200000 Total energy: -1501.460194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.460194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.433903 (E_RNA) where: Base-Base interactions energy: -1044.031 where: short stacking energy: -421.860 Base-Backbone interact. energy: -2.969 local terms energy: -458.433497 where: bonds (distance) C4'-P energy: -85.020 bonds (distance) P-C4' energy: -84.145 flat angles C4'-P-C4' energy: -112.253 flat angles P-C4'-P energy: -56.331 tors. eta vs tors. theta energy: -120.684 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 731 Temperature: 1.250000 Total energy: -1350.316242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.316242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.836305 (E_RNA) where: Base-Base interactions energy: -954.019 where: short stacking energy: -403.120 Base-Backbone interact. energy: -1.026 local terms energy: -398.791584 where: bonds (distance) C4'-P energy: -75.769 bonds (distance) P-C4' energy: -83.701 flat angles C4'-P-C4' energy: -100.278 flat angles P-C4'-P energy: -48.209 tors. eta vs tors. theta energy: -90.833 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 731 Temperature: 1.300000 Total energy: -1286.314230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.314230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.593620 (E_RNA) where: Base-Base interactions energy: -912.835 where: short stacking energy: -354.422 Base-Backbone interact. energy: 0.991 local terms energy: -377.749218 where: bonds (distance) C4'-P energy: -68.706 bonds (distance) P-C4' energy: -82.313 flat angles C4'-P-C4' energy: -83.704 flat angles P-C4'-P energy: -57.778 tors. eta vs tors. theta energy: -85.247 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 731 Temperature: 1.350000 Total energy: -1073.223759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.223759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.233055 (E_RNA) where: Base-Base interactions energy: -762.220 where: short stacking energy: -302.110 Base-Backbone interact. energy: -2.637 local terms energy: -318.376089 where: bonds (distance) C4'-P energy: -65.953 bonds (distance) P-C4' energy: -71.103 flat angles C4'-P-C4' energy: -81.363 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 10.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 732 Temperature: 0.900000 Total energy: -1890.868665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.868665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.477529 (E_RNA) where: Base-Base interactions energy: -1308.503 where: short stacking energy: -557.210 Base-Backbone interact. energy: -3.044 local terms energy: -580.930906 where: bonds (distance) C4'-P energy: -94.952 bonds (distance) P-C4' energy: -111.626 flat angles C4'-P-C4' energy: -124.788 flat angles P-C4'-P energy: -78.686 tors. eta vs tors. theta energy: -170.879 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 732 Temperature: 0.950000 Total energy: -1859.129897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.129897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.757209 (E_RNA) where: Base-Base interactions energy: -1306.555 where: short stacking energy: -560.188 Base-Backbone interact. energy: -2.014 local terms energy: -558.187471 where: bonds (distance) C4'-P energy: -97.371 bonds (distance) P-C4' energy: -102.663 flat angles C4'-P-C4' energy: -109.302 flat angles P-C4'-P energy: -81.745 tors. eta vs tors. theta energy: -167.106 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 732 Temperature: 1.000000 Total energy: -1755.614390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.614390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.564731 (E_RNA) where: Base-Base interactions energy: -1213.066 where: short stacking energy: -524.154 Base-Backbone interact. energy: -0.743 local terms energy: -542.755536 where: bonds (distance) C4'-P energy: -98.833 bonds (distance) P-C4' energy: -106.478 flat angles C4'-P-C4' energy: -113.464 flat angles P-C4'-P energy: -68.636 tors. eta vs tors. theta energy: -155.344 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 732 Temperature: 1.050000 Total energy: -1693.372951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.372951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.933542 (E_RNA) where: Base-Base interactions energy: -1176.972 where: short stacking energy: -480.483 Base-Backbone interact. energy: 0.449 local terms energy: -522.410803 where: bonds (distance) C4'-P energy: -94.665 bonds (distance) P-C4' energy: -98.356 flat angles C4'-P-C4' energy: -111.598 flat angles P-C4'-P energy: -80.764 tors. eta vs tors. theta energy: -137.027 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 732 Temperature: 1.100000 Total energy: -1642.459124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.459124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.528782 (E_RNA) where: Base-Base interactions energy: -1163.476 where: short stacking energy: -461.385 Base-Backbone interact. energy: 6.777 local terms energy: -491.830167 where: bonds (distance) C4'-P energy: -86.957 bonds (distance) P-C4' energy: -101.424 flat angles C4'-P-C4' energy: -104.186 flat angles P-C4'-P energy: -63.832 tors. eta vs tors. theta energy: -135.431 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 732 Temperature: 1.150000 Total energy: -1538.437733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.437733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.641938 (E_RNA) where: Base-Base interactions energy: -1093.452 where: short stacking energy: -466.564 Base-Backbone interact. energy: -2.870 local terms energy: -450.319347 where: bonds (distance) C4'-P energy: -70.167 bonds (distance) P-C4' energy: -77.046 flat angles C4'-P-C4' energy: -100.644 flat angles P-C4'-P energy: -71.450 tors. eta vs tors. theta energy: -131.013 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 732 Temperature: 1.200000 Total energy: -1454.570977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.570977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.028676 (E_RNA) where: Base-Base interactions energy: -998.659 where: short stacking energy: -417.795 Base-Backbone interact. energy: -3.760 local terms energy: -455.610187 where: bonds (distance) C4'-P energy: -72.918 bonds (distance) P-C4' energy: -101.393 flat angles C4'-P-C4' energy: -104.514 flat angles P-C4'-P energy: -60.202 tors. eta vs tors. theta energy: -116.583 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 732 Temperature: 1.250000 Total energy: -1332.240060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.240060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.817002 (E_RNA) where: Base-Base interactions energy: -914.138 where: short stacking energy: -376.481 Base-Backbone interact. energy: -1.224 local terms energy: -423.455211 where: bonds (distance) C4'-P energy: -92.530 bonds (distance) P-C4' energy: -77.466 flat angles C4'-P-C4' energy: -99.823 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -103.307 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 732 Temperature: 1.300000 Total energy: -1291.121408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.121408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.935074 (E_RNA) where: Base-Base interactions energy: -893.164 where: short stacking energy: -379.891 Base-Backbone interact. energy: 0.905 local terms energy: -401.676528 where: bonds (distance) C4'-P energy: -83.999 bonds (distance) P-C4' energy: -87.284 flat angles C4'-P-C4' energy: -84.088 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -91.006 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 732 Temperature: 1.350000 Total energy: -1095.939006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.939006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.649254 (E_RNA) where: Base-Base interactions energy: -745.838 where: short stacking energy: -294.958 Base-Backbone interact. energy: -2.549 local terms energy: -370.262720 where: bonds (distance) C4'-P energy: -83.276 bonds (distance) P-C4' energy: -91.964 flat angles C4'-P-C4' energy: -81.537 flat angles P-C4'-P energy: -59.589 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: 22.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 733 Temperature: 0.900000 Total energy: -1888.221731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.221731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.133492 (E_RNA) where: Base-Base interactions energy: -1310.020 where: short stacking energy: -557.170 Base-Backbone interact. energy: -1.511 local terms energy: -577.602497 where: bonds (distance) C4'-P energy: -93.896 bonds (distance) P-C4' energy: -106.858 flat angles C4'-P-C4' energy: -128.519 flat angles P-C4'-P energy: -84.571 tors. eta vs tors. theta energy: -163.758 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 733 Temperature: 0.950000 Total energy: -1851.137203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.137203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.408379 (E_RNA) where: Base-Base interactions energy: -1280.266 where: short stacking energy: -542.454 Base-Backbone interact. energy: 0.380 local terms energy: -578.522894 where: bonds (distance) C4'-P energy: -88.457 bonds (distance) P-C4' energy: -112.441 flat angles C4'-P-C4' energy: -124.285 flat angles P-C4'-P energy: -86.020 tors. eta vs tors. theta energy: -167.321 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 733 Temperature: 1.000000 Total energy: -1769.604804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.604804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.364672 (E_RNA) where: Base-Base interactions energy: -1250.543 where: short stacking energy: -502.828 Base-Backbone interact. energy: 1.551 local terms energy: -521.372171 where: bonds (distance) C4'-P energy: -103.026 bonds (distance) P-C4' energy: -91.393 flat angles C4'-P-C4' energy: -107.466 flat angles P-C4'-P energy: -73.372 tors. eta vs tors. theta energy: -146.116 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 733 Temperature: 1.050000 Total energy: -1663.798189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.798189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.366091 (E_RNA) where: Base-Base interactions energy: -1143.932 where: short stacking energy: -486.081 Base-Backbone interact. energy: -1.883 local terms energy: -521.550660 where: bonds (distance) C4'-P energy: -98.231 bonds (distance) P-C4' energy: -106.268 flat angles C4'-P-C4' energy: -106.709 flat angles P-C4'-P energy: -68.207 tors. eta vs tors. theta energy: -142.135 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 733 Temperature: 1.100000 Total energy: -1650.397954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.397954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.162587 (E_RNA) where: Base-Base interactions energy: -1156.443 where: short stacking energy: -475.550 Base-Backbone interact. energy: -4.354 local terms energy: -491.365627 where: bonds (distance) C4'-P energy: -76.820 bonds (distance) P-C4' energy: -96.774 flat angles C4'-P-C4' energy: -105.550 flat angles P-C4'-P energy: -67.409 tors. eta vs tors. theta energy: -144.814 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 733 Temperature: 1.150000 Total energy: -1508.819710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.819710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.517254 (E_RNA) where: Base-Base interactions energy: -1055.460 where: short stacking energy: -428.882 Base-Backbone interact. energy: -2.676 local terms energy: -457.380954 where: bonds (distance) C4'-P energy: -96.622 bonds (distance) P-C4' energy: -86.741 flat angles C4'-P-C4' energy: -93.647 flat angles P-C4'-P energy: -60.711 tors. eta vs tors. theta energy: -119.659 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 733 Temperature: 1.200000 Total energy: -1504.482342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.482342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.915512 (E_RNA) where: Base-Base interactions energy: -1028.211 where: short stacking energy: -411.040 Base-Backbone interact. energy: -0.788 local terms energy: -479.917011 where: bonds (distance) C4'-P energy: -96.091 bonds (distance) P-C4' energy: -89.901 flat angles C4'-P-C4' energy: -106.504 flat angles P-C4'-P energy: -65.204 tors. eta vs tors. theta energy: -122.216 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 733 Temperature: 1.250000 Total energy: -1306.730941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.730941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.390438 (E_RNA) where: Base-Base interactions energy: -893.827 where: short stacking energy: -369.502 Base-Backbone interact. energy: -2.854 local terms energy: -415.709459 where: bonds (distance) C4'-P energy: -85.096 bonds (distance) P-C4' energy: -87.206 flat angles C4'-P-C4' energy: -93.860 flat angles P-C4'-P energy: -55.087 tors. eta vs tors. theta energy: -94.461 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 733 Temperature: 1.300000 Total energy: -1299.157011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.157011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.471230 (E_RNA) where: Base-Base interactions energy: -912.370 where: short stacking energy: -359.442 Base-Backbone interact. energy: -0.393 local terms energy: -388.708109 where: bonds (distance) C4'-P energy: -84.104 bonds (distance) P-C4' energy: -89.589 flat angles C4'-P-C4' energy: -84.250 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -87.627 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 733 Temperature: 1.350000 Total energy: -1149.039948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.039948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.870951 (E_RNA) where: Base-Base interactions energy: -792.118 where: short stacking energy: -308.787 Base-Backbone interact. energy: -0.929 local terms energy: -370.824058 where: bonds (distance) C4'-P energy: -83.417 bonds (distance) P-C4' energy: -77.807 flat angles C4'-P-C4' energy: -89.088 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -76.232 Dist. restrs. and SS energy: 14.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 734 Temperature: 0.900000 Total energy: -1851.659287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.659287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.170644 (E_RNA) where: Base-Base interactions energy: -1276.522 where: short stacking energy: -542.337 Base-Backbone interact. energy: -0.293 local terms energy: -576.355580 where: bonds (distance) C4'-P energy: -104.985 bonds (distance) P-C4' energy: -99.645 flat angles C4'-P-C4' energy: -123.772 flat angles P-C4'-P energy: -84.051 tors. eta vs tors. theta energy: -163.903 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 734 Temperature: 0.950000 Total energy: -1835.028892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.028892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.650950 (E_RNA) where: Base-Base interactions energy: -1317.118 where: short stacking energy: -561.071 Base-Backbone interact. energy: 8.941 local terms energy: -533.474201 where: bonds (distance) C4'-P energy: -89.209 bonds (distance) P-C4' energy: -103.977 flat angles C4'-P-C4' energy: -98.442 flat angles P-C4'-P energy: -75.936 tors. eta vs tors. theta energy: -165.910 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 734 Temperature: 1.000000 Total energy: -1745.235610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.235610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.775646 (E_RNA) where: Base-Base interactions energy: -1213.616 where: short stacking energy: -498.371 Base-Backbone interact. energy: -2.354 local terms energy: -530.804992 where: bonds (distance) C4'-P energy: -109.348 bonds (distance) P-C4' energy: -93.090 flat angles C4'-P-C4' energy: -102.031 flat angles P-C4'-P energy: -69.623 tors. eta vs tors. theta energy: -156.712 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 734 Temperature: 1.050000 Total energy: -1639.635677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.635677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.498978 (E_RNA) where: Base-Base interactions energy: -1144.567 where: short stacking energy: -456.602 Base-Backbone interact. energy: -1.184 local terms energy: -501.748869 where: bonds (distance) C4'-P energy: -99.746 bonds (distance) P-C4' energy: -87.221 flat angles C4'-P-C4' energy: -114.153 flat angles P-C4'-P energy: -72.277 tors. eta vs tors. theta energy: -128.351 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 734 Temperature: 1.100000 Total energy: -1608.867398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.867398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.074706 (E_RNA) where: Base-Base interactions energy: -1118.635 where: short stacking energy: -462.281 Base-Backbone interact. energy: -4.039 local terms energy: -487.400626 where: bonds (distance) C4'-P energy: -92.165 bonds (distance) P-C4' energy: -101.104 flat angles C4'-P-C4' energy: -106.444 flat angles P-C4'-P energy: -54.606 tors. eta vs tors. theta energy: -133.082 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 734 Temperature: 1.150000 Total energy: -1531.603865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.603865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.828767 (E_RNA) where: Base-Base interactions energy: -1050.528 where: short stacking energy: -422.486 Base-Backbone interact. energy: -3.055 local terms energy: -486.245339 where: bonds (distance) C4'-P energy: -81.915 bonds (distance) P-C4' energy: -98.101 flat angles C4'-P-C4' energy: -119.454 flat angles P-C4'-P energy: -78.778 tors. eta vs tors. theta energy: -107.998 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 734 Temperature: 1.200000 Total energy: -1480.444943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.444943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.314109 (E_RNA) where: Base-Base interactions energy: -1014.733 where: short stacking energy: -412.359 Base-Backbone interact. energy: -1.935 local terms energy: -467.645501 where: bonds (distance) C4'-P energy: -83.823 bonds (distance) P-C4' energy: -87.469 flat angles C4'-P-C4' energy: -97.598 flat angles P-C4'-P energy: -68.003 tors. eta vs tors. theta energy: -130.753 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 734 Temperature: 1.250000 Total energy: -1291.863099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.863099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.135090 (E_RNA) where: Base-Base interactions energy: -877.273 where: short stacking energy: -344.751 Base-Backbone interact. energy: -0.843 local terms energy: -420.019555 where: bonds (distance) C4'-P energy: -94.498 bonds (distance) P-C4' energy: -97.356 flat angles C4'-P-C4' energy: -88.405 flat angles P-C4'-P energy: -50.591 tors. eta vs tors. theta energy: -89.168 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 734 Temperature: 1.300000 Total energy: -1322.825204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.825204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.833566 (E_RNA) where: Base-Base interactions energy: -898.753 where: short stacking energy: -364.490 Base-Backbone interact. energy: -0.691 local terms energy: -430.389615 where: bonds (distance) C4'-P energy: -78.309 bonds (distance) P-C4' energy: -94.467 flat angles C4'-P-C4' energy: -100.617 flat angles P-C4'-P energy: -65.752 tors. eta vs tors. theta energy: -91.243 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 734 Temperature: 1.350000 Total energy: -1119.424567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.424567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.135188 (E_RNA) where: Base-Base interactions energy: -791.992 where: short stacking energy: -307.628 Base-Backbone interact. energy: -2.313 local terms energy: -337.830568 where: bonds (distance) C4'-P energy: -63.086 bonds (distance) P-C4' energy: -84.314 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -52.743 tors. eta vs tors. theta energy: -69.052 Dist. restrs. and SS energy: 12.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 735 Temperature: 0.900000 Total energy: -1833.953300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.953300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.502109 (E_RNA) where: Base-Base interactions energy: -1275.055 where: short stacking energy: -532.266 Base-Backbone interact. energy: -4.522 local terms energy: -555.925926 where: bonds (distance) C4'-P energy: -106.242 bonds (distance) P-C4' energy: -98.765 flat angles C4'-P-C4' energy: -115.830 flat angles P-C4'-P energy: -84.092 tors. eta vs tors. theta energy: -150.996 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 735 Temperature: 0.950000 Total energy: -1827.269821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.269821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.006747 (E_RNA) where: Base-Base interactions energy: -1285.565 where: short stacking energy: -556.742 Base-Backbone interact. energy: 2.285 local terms energy: -552.726689 where: bonds (distance) C4'-P energy: -96.992 bonds (distance) P-C4' energy: -108.205 flat angles C4'-P-C4' energy: -117.134 flat angles P-C4'-P energy: -74.169 tors. eta vs tors. theta energy: -156.226 Dist. restrs. and SS energy: 8.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 735 Temperature: 1.000000 Total energy: -1726.245589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.245589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.409202 (E_RNA) where: Base-Base interactions energy: -1191.527 where: short stacking energy: -495.674 Base-Backbone interact. energy: -2.151 local terms energy: -535.731247 where: bonds (distance) C4'-P energy: -91.652 bonds (distance) P-C4' energy: -107.457 flat angles C4'-P-C4' energy: -110.450 flat angles P-C4'-P energy: -81.698 tors. eta vs tors. theta energy: -144.474 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 735 Temperature: 1.050000 Total energy: -1685.409141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.409141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.389075 (E_RNA) where: Base-Base interactions energy: -1165.597 where: short stacking energy: -488.874 Base-Backbone interact. energy: -3.454 local terms energy: -517.337912 where: bonds (distance) C4'-P energy: -91.057 bonds (distance) P-C4' energy: -100.788 flat angles C4'-P-C4' energy: -102.866 flat angles P-C4'-P energy: -83.927 tors. eta vs tors. theta energy: -138.699 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 735 Temperature: 1.100000 Total energy: -1636.300841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.300841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.221307 (E_RNA) where: Base-Base interactions energy: -1139.661 where: short stacking energy: -491.156 Base-Backbone interact. energy: -3.542 local terms energy: -500.017895 where: bonds (distance) C4'-P energy: -96.441 bonds (distance) P-C4' energy: -93.424 flat angles C4'-P-C4' energy: -115.484 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -139.445 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 735 Temperature: 1.150000 Total energy: -1508.176413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.176413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.321242 (E_RNA) where: Base-Base interactions energy: -1024.064 where: short stacking energy: -396.695 Base-Backbone interact. energy: -2.557 local terms energy: -489.701098 where: bonds (distance) C4'-P energy: -102.418 bonds (distance) P-C4' energy: -101.696 flat angles C4'-P-C4' energy: -104.337 flat angles P-C4'-P energy: -63.014 tors. eta vs tors. theta energy: -118.236 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 735 Temperature: 1.200000 Total energy: -1494.138720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.138720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.941043 (E_RNA) where: Base-Base interactions energy: -1039.754 where: short stacking energy: -428.331 Base-Backbone interact. energy: -0.907 local terms energy: -456.280601 where: bonds (distance) C4'-P energy: -77.779 bonds (distance) P-C4' energy: -88.919 flat angles C4'-P-C4' energy: -108.043 flat angles P-C4'-P energy: -56.029 tors. eta vs tors. theta energy: -125.511 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 735 Temperature: 1.250000 Total energy: -1336.679259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.679259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.303627 (E_RNA) where: Base-Base interactions energy: -924.177 where: short stacking energy: -385.741 Base-Backbone interact. energy: 3.371 local terms energy: -421.497752 where: bonds (distance) C4'-P energy: -76.945 bonds (distance) P-C4' energy: -77.765 flat angles C4'-P-C4' energy: -103.684 flat angles P-C4'-P energy: -62.228 tors. eta vs tors. theta energy: -100.876 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 735 Temperature: 1.300000 Total energy: -1301.871046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.871046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.368434 (E_RNA) where: Base-Base interactions energy: -899.099 where: short stacking energy: -360.031 Base-Backbone interact. energy: -0.974 local terms energy: -406.295700 where: bonds (distance) C4'-P energy: -92.935 bonds (distance) P-C4' energy: -85.204 flat angles C4'-P-C4' energy: -100.071 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -81.225 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 735 Temperature: 1.350000 Total energy: -1184.991897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.991897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.368814 (E_RNA) where: Base-Base interactions energy: -815.010 where: short stacking energy: -314.110 Base-Backbone interact. energy: -0.636 local terms energy: -378.723506 where: bonds (distance) C4'-P energy: -90.393 bonds (distance) P-C4' energy: -82.963 flat angles C4'-P-C4' energy: -88.762 flat angles P-C4'-P energy: -44.580 tors. eta vs tors. theta energy: -72.027 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 736 Temperature: 0.900000 Total energy: -1865.319107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.319107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.102029 (E_RNA) where: Base-Base interactions energy: -1300.984 where: short stacking energy: -545.839 Base-Backbone interact. energy: 1.864 local terms energy: -566.982848 where: bonds (distance) C4'-P energy: -105.672 bonds (distance) P-C4' energy: -97.751 flat angles C4'-P-C4' energy: -121.038 flat angles P-C4'-P energy: -79.514 tors. eta vs tors. theta energy: -163.008 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 736 Temperature: 0.950000 Total energy: -1835.068748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.068748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.616115 (E_RNA) where: Base-Base interactions energy: -1276.604 where: short stacking energy: -536.046 Base-Backbone interact. energy: 1.236 local terms energy: -567.248083 where: bonds (distance) C4'-P energy: -95.846 bonds (distance) P-C4' energy: -106.115 flat angles C4'-P-C4' energy: -117.379 flat angles P-C4'-P energy: -81.393 tors. eta vs tors. theta energy: -166.515 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 736 Temperature: 1.000000 Total energy: -1717.885715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.885715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.970203 (E_RNA) where: Base-Base interactions energy: -1185.463 where: short stacking energy: -496.407 Base-Backbone interact. energy: -1.627 local terms energy: -533.880713 where: bonds (distance) C4'-P energy: -100.784 bonds (distance) P-C4' energy: -96.036 flat angles C4'-P-C4' energy: -115.583 flat angles P-C4'-P energy: -78.355 tors. eta vs tors. theta energy: -143.122 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 736 Temperature: 1.050000 Total energy: -1676.689527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.689527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.813852 (E_RNA) where: Base-Base interactions energy: -1164.910 where: short stacking energy: -489.813 Base-Backbone interact. energy: -1.659 local terms energy: -513.244477 where: bonds (distance) C4'-P energy: -86.335 bonds (distance) P-C4' energy: -95.076 flat angles C4'-P-C4' energy: -123.627 flat angles P-C4'-P energy: -69.509 tors. eta vs tors. theta energy: -138.697 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 736 Temperature: 1.100000 Total energy: -1632.630741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.630741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.765955 (E_RNA) where: Base-Base interactions energy: -1141.378 where: short stacking energy: -464.630 Base-Backbone interact. energy: -0.870 local terms energy: -496.517865 where: bonds (distance) C4'-P energy: -83.654 bonds (distance) P-C4' energy: -102.599 flat angles C4'-P-C4' energy: -116.206 flat angles P-C4'-P energy: -63.025 tors. eta vs tors. theta energy: -131.035 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 736 Temperature: 1.150000 Total energy: -1531.297687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.297687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.103284 (E_RNA) where: Base-Base interactions energy: -1068.994 where: short stacking energy: -447.783 Base-Backbone interact. energy: 5.014 local terms energy: -474.123193 where: bonds (distance) C4'-P energy: -87.379 bonds (distance) P-C4' energy: -85.108 flat angles C4'-P-C4' energy: -106.428 flat angles P-C4'-P energy: -68.989 tors. eta vs tors. theta energy: -126.219 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 736 Temperature: 1.200000 Total energy: -1481.572829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.572829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.774471 (E_RNA) where: Base-Base interactions energy: -1014.065 where: short stacking energy: -400.992 Base-Backbone interact. energy: -2.241 local terms energy: -467.468796 where: bonds (distance) C4'-P energy: -91.904 bonds (distance) P-C4' energy: -82.639 flat angles C4'-P-C4' energy: -113.307 flat angles P-C4'-P energy: -65.092 tors. eta vs tors. theta energy: -114.527 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 736 Temperature: 1.250000 Total energy: -1391.129753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.129753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.328406 (E_RNA) where: Base-Base interactions energy: -989.174 where: short stacking energy: -393.687 Base-Backbone interact. energy: 1.550 local terms energy: -410.703893 where: bonds (distance) C4'-P energy: -75.640 bonds (distance) P-C4' energy: -95.613 flat angles C4'-P-C4' energy: -91.331 flat angles P-C4'-P energy: -57.696 tors. eta vs tors. theta energy: -90.425 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 736 Temperature: 1.300000 Total energy: -1248.061044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.061044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.805524 (E_RNA) where: Base-Base interactions energy: -864.690 where: short stacking energy: -328.116 Base-Backbone interact. energy: -1.649 local terms energy: -387.466715 where: bonds (distance) C4'-P energy: -70.812 bonds (distance) P-C4' energy: -77.853 flat angles C4'-P-C4' energy: -99.072 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -87.142 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 736 Temperature: 1.350000 Total energy: -1140.662099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.662099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.261339 (E_RNA) where: Base-Base interactions energy: -778.264 where: short stacking energy: -308.936 Base-Backbone interact. energy: 3.362 local terms energy: -377.359460 where: bonds (distance) C4'-P energy: -74.588 bonds (distance) P-C4' energy: -97.137 flat angles C4'-P-C4' energy: -94.555 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -64.096 Dist. restrs. and SS energy: 11.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 737 Temperature: 0.900000 Total energy: -1897.517557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.517557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.922491 (E_RNA) where: Base-Base interactions energy: -1318.899 where: short stacking energy: -567.007 Base-Backbone interact. energy: -0.423 local terms energy: -579.600102 where: bonds (distance) C4'-P energy: -107.715 bonds (distance) P-C4' energy: -98.725 flat angles C4'-P-C4' energy: -109.228 flat angles P-C4'-P energy: -87.828 tors. eta vs tors. theta energy: -176.104 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 737 Temperature: 0.950000 Total energy: -1859.737137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.737137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.221117 (E_RNA) where: Base-Base interactions energy: -1300.384 where: short stacking energy: -537.709 Base-Backbone interact. energy: -2.354 local terms energy: -563.482886 where: bonds (distance) C4'-P energy: -99.796 bonds (distance) P-C4' energy: -107.917 flat angles C4'-P-C4' energy: -112.251 flat angles P-C4'-P energy: -76.623 tors. eta vs tors. theta energy: -166.896 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 737 Temperature: 1.000000 Total energy: -1697.879450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.879450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.611491 (E_RNA) where: Base-Base interactions energy: -1192.009 where: short stacking energy: -502.088 Base-Backbone interact. energy: -4.553 local terms energy: -504.049659 where: bonds (distance) C4'-P energy: -90.277 bonds (distance) P-C4' energy: -101.128 flat angles C4'-P-C4' energy: -113.298 flat angles P-C4'-P energy: -52.966 tors. eta vs tors. theta energy: -146.381 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 737 Temperature: 1.050000 Total energy: -1693.721803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.721803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.953807 (E_RNA) where: Base-Base interactions energy: -1180.489 where: short stacking energy: -467.913 Base-Backbone interact. energy: 3.086 local terms energy: -517.550966 where: bonds (distance) C4'-P energy: -95.253 bonds (distance) P-C4' energy: -93.465 flat angles C4'-P-C4' energy: -113.116 flat angles P-C4'-P energy: -69.474 tors. eta vs tors. theta energy: -146.242 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 737 Temperature: 1.100000 Total energy: -1629.240194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.240194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.606199 (E_RNA) where: Base-Base interactions energy: -1134.716 where: short stacking energy: -469.893 Base-Backbone interact. energy: 0.224 local terms energy: -498.114246 where: bonds (distance) C4'-P energy: -95.491 bonds (distance) P-C4' energy: -90.754 flat angles C4'-P-C4' energy: -110.336 flat angles P-C4'-P energy: -71.471 tors. eta vs tors. theta energy: -130.062 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 737 Temperature: 1.150000 Total energy: -1557.972735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.972735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.911929 (E_RNA) where: Base-Base interactions energy: -1070.196 where: short stacking energy: -432.898 Base-Backbone interact. energy: 1.225 local terms energy: -495.940801 where: bonds (distance) C4'-P energy: -99.959 bonds (distance) P-C4' energy: -94.856 flat angles C4'-P-C4' energy: -102.711 flat angles P-C4'-P energy: -78.869 tors. eta vs tors. theta energy: -119.547 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 737 Temperature: 1.200000 Total energy: -1467.607155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.607155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.311825 (E_RNA) where: Base-Base interactions energy: -1038.586 where: short stacking energy: -433.869 Base-Backbone interact. energy: -2.715 local terms energy: -428.010831 where: bonds (distance) C4'-P energy: -88.049 bonds (distance) P-C4' energy: -80.071 flat angles C4'-P-C4' energy: -95.739 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -116.625 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 737 Temperature: 1.250000 Total energy: -1353.231762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.231762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.230289 (E_RNA) where: Base-Base interactions energy: -947.180 where: short stacking energy: -375.886 Base-Backbone interact. energy: -0.237 local terms energy: -414.813464 where: bonds (distance) C4'-P energy: -61.158 bonds (distance) P-C4' energy: -94.526 flat angles C4'-P-C4' energy: -102.574 flat angles P-C4'-P energy: -54.949 tors. eta vs tors. theta energy: -101.606 Dist. restrs. and SS energy: 8.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 737 Temperature: 1.300000 Total energy: -1236.227252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.227252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.256285 (E_RNA) where: Base-Base interactions energy: -858.818 where: short stacking energy: -347.196 Base-Backbone interact. energy: -2.797 local terms energy: -384.641956 where: bonds (distance) C4'-P energy: -66.973 bonds (distance) P-C4' energy: -87.278 flat angles C4'-P-C4' energy: -91.683 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -90.088 Dist. restrs. and SS energy: 10.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 737 Temperature: 1.350000 Total energy: -1138.045762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.045762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.617277 (E_RNA) where: Base-Base interactions energy: -791.440 where: short stacking energy: -304.997 Base-Backbone interact. energy: 4.122 local terms energy: -359.299158 where: bonds (distance) C4'-P energy: -73.492 bonds (distance) P-C4' energy: -90.981 flat angles C4'-P-C4' energy: -90.610 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 738 Temperature: 0.900000 Total energy: -1881.457202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.457202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.306444 (E_RNA) where: Base-Base interactions energy: -1302.589 where: short stacking energy: -566.078 Base-Backbone interact. energy: -3.352 local terms energy: -577.365714 where: bonds (distance) C4'-P energy: -110.151 bonds (distance) P-C4' energy: -99.923 flat angles C4'-P-C4' energy: -119.119 flat angles P-C4'-P energy: -77.136 tors. eta vs tors. theta energy: -171.037 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 738 Temperature: 0.950000 Total energy: -1847.939594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.939594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.396889 (E_RNA) where: Base-Base interactions energy: -1288.987 where: short stacking energy: -536.193 Base-Backbone interact. energy: -1.000 local terms energy: -564.409692 where: bonds (distance) C4'-P energy: -99.360 bonds (distance) P-C4' energy: -106.408 flat angles C4'-P-C4' energy: -116.865 flat angles P-C4'-P energy: -79.105 tors. eta vs tors. theta energy: -162.671 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 738 Temperature: 1.000000 Total energy: -1715.661905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.661905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.451897 (E_RNA) where: Base-Base interactions energy: -1169.023 where: short stacking energy: -508.543 Base-Backbone interact. energy: -0.564 local terms energy: -549.865418 where: bonds (distance) C4'-P energy: -96.330 bonds (distance) P-C4' energy: -105.230 flat angles C4'-P-C4' energy: -122.282 flat angles P-C4'-P energy: -69.319 tors. eta vs tors. theta energy: -156.704 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 738 Temperature: 1.050000 Total energy: -1675.675290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.675290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.742514 (E_RNA) where: Base-Base interactions energy: -1170.215 where: short stacking energy: -480.771 Base-Backbone interact. energy: -2.665 local terms energy: -503.862219 where: bonds (distance) C4'-P energy: -88.008 bonds (distance) P-C4' energy: -102.027 flat angles C4'-P-C4' energy: -113.838 flat angles P-C4'-P energy: -64.975 tors. eta vs tors. theta energy: -135.013 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 738 Temperature: 1.100000 Total energy: -1605.008551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.008551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.870978 (E_RNA) where: Base-Base interactions energy: -1110.616 where: short stacking energy: -453.249 Base-Backbone interact. energy: -1.331 local terms energy: -498.924345 where: bonds (distance) C4'-P energy: -89.446 bonds (distance) P-C4' energy: -97.801 flat angles C4'-P-C4' energy: -109.912 flat angles P-C4'-P energy: -67.899 tors. eta vs tors. theta energy: -133.867 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 738 Temperature: 1.150000 Total energy: -1555.385893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.385893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.703486 (E_RNA) where: Base-Base interactions energy: -1080.654 where: short stacking energy: -438.359 Base-Backbone interact. energy: -3.530 local terms energy: -476.519846 where: bonds (distance) C4'-P energy: -105.399 bonds (distance) P-C4' energy: -88.133 flat angles C4'-P-C4' energy: -88.670 flat angles P-C4'-P energy: -68.083 tors. eta vs tors. theta energy: -126.235 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 738 Temperature: 1.200000 Total energy: -1485.761309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.761309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.570705 (E_RNA) where: Base-Base interactions energy: -1030.829 where: short stacking energy: -427.090 Base-Backbone interact. energy: 0.334 local terms energy: -457.075968 where: bonds (distance) C4'-P energy: -98.463 bonds (distance) P-C4' energy: -85.128 flat angles C4'-P-C4' energy: -89.964 flat angles P-C4'-P energy: -61.104 tors. eta vs tors. theta energy: -122.417 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 738 Temperature: 1.250000 Total energy: -1331.637637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.637637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.686604 (E_RNA) where: Base-Base interactions energy: -921.099 where: short stacking energy: -342.688 Base-Backbone interact. energy: -5.384 local terms energy: -408.203734 where: bonds (distance) C4'-P energy: -75.258 bonds (distance) P-C4' energy: -70.716 flat angles C4'-P-C4' energy: -102.975 flat angles P-C4'-P energy: -66.258 tors. eta vs tors. theta energy: -92.997 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 738 Temperature: 1.300000 Total energy: -1230.811540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.811540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.320013 (E_RNA) where: Base-Base interactions energy: -830.220 where: short stacking energy: -322.643 Base-Backbone interact. energy: -1.536 local terms energy: -405.564090 where: bonds (distance) C4'-P energy: -80.876 bonds (distance) P-C4' energy: -80.037 flat angles C4'-P-C4' energy: -99.292 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -91.636 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 738 Temperature: 1.350000 Total energy: -1155.480134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.480134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.074144 (E_RNA) where: Base-Base interactions energy: -812.369 where: short stacking energy: -314.371 Base-Backbone interact. energy: -2.588 local terms energy: -346.117577 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -79.963 flat angles C4'-P-C4' energy: -97.053 flat angles P-C4'-P energy: -54.296 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 739 Temperature: 0.900000 Total energy: -1878.187990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.187990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.372946 (E_RNA) where: Base-Base interactions energy: -1307.436 where: short stacking energy: -557.537 Base-Backbone interact. energy: -1.218 local terms energy: -570.718335 where: bonds (distance) C4'-P energy: -106.479 bonds (distance) P-C4' energy: -95.756 flat angles C4'-P-C4' energy: -119.299 flat angles P-C4'-P energy: -76.936 tors. eta vs tors. theta energy: -172.248 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 739 Temperature: 0.950000 Total energy: -1854.384723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.384723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.636842 (E_RNA) where: Base-Base interactions energy: -1318.695 where: short stacking energy: -568.252 Base-Backbone interact. energy: 2.361 local terms energy: -545.302692 where: bonds (distance) C4'-P energy: -98.422 bonds (distance) P-C4' energy: -99.005 flat angles C4'-P-C4' energy: -115.043 flat angles P-C4'-P energy: -67.991 tors. eta vs tors. theta energy: -164.843 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 739 Temperature: 1.000000 Total energy: -1727.141813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.141813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.401524 (E_RNA) where: Base-Base interactions energy: -1183.241 where: short stacking energy: -510.897 Base-Backbone interact. energy: -0.861 local terms energy: -548.300267 where: bonds (distance) C4'-P energy: -85.680 bonds (distance) P-C4' energy: -116.826 flat angles C4'-P-C4' energy: -116.273 flat angles P-C4'-P energy: -75.007 tors. eta vs tors. theta energy: -154.515 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 739 Temperature: 1.050000 Total energy: -1717.549522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.549522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.929040 (E_RNA) where: Base-Base interactions energy: -1189.049 where: short stacking energy: -485.216 Base-Backbone interact. energy: 7.903 local terms energy: -538.782798 where: bonds (distance) C4'-P energy: -90.882 bonds (distance) P-C4' energy: -101.999 flat angles C4'-P-C4' energy: -120.320 flat angles P-C4'-P energy: -78.076 tors. eta vs tors. theta energy: -147.505 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 739 Temperature: 1.100000 Total energy: -1582.240612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.240612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.371198 (E_RNA) where: Base-Base interactions energy: -1118.201 where: short stacking energy: -453.626 Base-Backbone interact. energy: -1.180 local terms energy: -468.990679 where: bonds (distance) C4'-P energy: -82.732 bonds (distance) P-C4' energy: -84.442 flat angles C4'-P-C4' energy: -109.139 flat angles P-C4'-P energy: -60.692 tors. eta vs tors. theta energy: -131.985 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 739 Temperature: 1.150000 Total energy: -1561.287568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.287568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.829128 (E_RNA) where: Base-Base interactions energy: -1087.053 where: short stacking energy: -456.481 Base-Backbone interact. energy: -1.041 local terms energy: -480.734429 where: bonds (distance) C4'-P energy: -93.797 bonds (distance) P-C4' energy: -94.565 flat angles C4'-P-C4' energy: -95.926 flat angles P-C4'-P energy: -70.411 tors. eta vs tors. theta energy: -126.035 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 739 Temperature: 1.200000 Total energy: -1498.961219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.961219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.655849 (E_RNA) where: Base-Base interactions energy: -1041.248 where: short stacking energy: -425.259 Base-Backbone interact. energy: -1.577 local terms energy: -458.830979 where: bonds (distance) C4'-P energy: -92.277 bonds (distance) P-C4' energy: -92.666 flat angles C4'-P-C4' energy: -100.794 flat angles P-C4'-P energy: -56.563 tors. eta vs tors. theta energy: -116.531 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 739 Temperature: 1.250000 Total energy: -1307.981318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.981318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.460964 (E_RNA) where: Base-Base interactions energy: -892.821 where: short stacking energy: -372.061 Base-Backbone interact. energy: 1.753 local terms energy: -427.393250 where: bonds (distance) C4'-P energy: -86.921 bonds (distance) P-C4' energy: -100.334 flat angles C4'-P-C4' energy: -91.740 flat angles P-C4'-P energy: -53.240 tors. eta vs tors. theta energy: -95.157 Dist. restrs. and SS energy: 10.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 739 Temperature: 1.300000 Total energy: -1295.196770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.196770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.412008 (E_RNA) where: Base-Base interactions energy: -900.724 where: short stacking energy: -355.151 Base-Backbone interact. energy: -3.234 local terms energy: -399.454329 where: bonds (distance) C4'-P energy: -92.033 bonds (distance) P-C4' energy: -95.694 flat angles C4'-P-C4' energy: -82.646 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -91.658 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 739 Temperature: 1.350000 Total energy: -1161.811893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.811893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.242159 (E_RNA) where: Base-Base interactions energy: -825.528 where: short stacking energy: -341.386 Base-Backbone interact. energy: 2.664 local terms energy: -346.378044 where: bonds (distance) C4'-P energy: -78.050 bonds (distance) P-C4' energy: -64.196 flat angles C4'-P-C4' energy: -80.082 flat angles P-C4'-P energy: -48.684 tors. eta vs tors. theta energy: -75.366 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 740 Temperature: 0.900000 Total energy: -1899.667948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.667948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.458661 (E_RNA) where: Base-Base interactions energy: -1314.198 where: short stacking energy: -554.607 Base-Backbone interact. energy: -2.228 local terms energy: -590.032797 where: bonds (distance) C4'-P energy: -114.100 bonds (distance) P-C4' energy: -105.684 flat angles C4'-P-C4' energy: -120.120 flat angles P-C4'-P energy: -83.772 tors. eta vs tors. theta energy: -166.356 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 740 Temperature: 0.950000 Total energy: -1850.151508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.151508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.423857 (E_RNA) where: Base-Base interactions energy: -1281.756 where: short stacking energy: -546.871 Base-Backbone interact. energy: -1.646 local terms energy: -568.022110 where: bonds (distance) C4'-P energy: -96.736 bonds (distance) P-C4' energy: -109.913 flat angles C4'-P-C4' energy: -117.453 flat angles P-C4'-P energy: -78.949 tors. eta vs tors. theta energy: -164.971 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 740 Temperature: 1.000000 Total energy: -1745.905441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.905441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.728463 (E_RNA) where: Base-Base interactions energy: -1216.666 where: short stacking energy: -519.261 Base-Backbone interact. energy: 0.599 local terms energy: -534.661136 where: bonds (distance) C4'-P energy: -86.559 bonds (distance) P-C4' energy: -104.428 flat angles C4'-P-C4' energy: -119.605 flat angles P-C4'-P energy: -66.976 tors. eta vs tors. theta energy: -157.094 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 740 Temperature: 1.050000 Total energy: -1682.642146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.642146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.830210 (E_RNA) where: Base-Base interactions energy: -1170.015 where: short stacking energy: -490.706 Base-Backbone interact. energy: -1.131 local terms energy: -514.684410 where: bonds (distance) C4'-P energy: -84.491 bonds (distance) P-C4' energy: -103.013 flat angles C4'-P-C4' energy: -109.193 flat angles P-C4'-P energy: -72.544 tors. eta vs tors. theta energy: -145.443 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 740 Temperature: 1.100000 Total energy: -1588.969291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.969291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.831970 (E_RNA) where: Base-Base interactions energy: -1099.457 where: short stacking energy: -451.489 Base-Backbone interact. energy: -0.597 local terms energy: -495.778597 where: bonds (distance) C4'-P energy: -97.295 bonds (distance) P-C4' energy: -95.178 flat angles C4'-P-C4' energy: -103.291 flat angles P-C4'-P energy: -64.121 tors. eta vs tors. theta energy: -135.894 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 740 Temperature: 1.150000 Total energy: -1539.493321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.493321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.315674 (E_RNA) where: Base-Base interactions energy: -1078.808 where: short stacking energy: -454.196 Base-Backbone interact. energy: -2.037 local terms energy: -467.470577 where: bonds (distance) C4'-P energy: -86.990 bonds (distance) P-C4' energy: -93.473 flat angles C4'-P-C4' energy: -101.112 flat angles P-C4'-P energy: -67.407 tors. eta vs tors. theta energy: -118.490 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 740 Temperature: 1.200000 Total energy: -1466.381639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.381639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.570939 (E_RNA) where: Base-Base interactions energy: -1066.202 where: short stacking energy: -420.990 Base-Backbone interact. energy: -0.056 local terms energy: -402.312693 where: bonds (distance) C4'-P energy: -71.687 bonds (distance) P-C4' energy: -82.402 flat angles C4'-P-C4' energy: -92.817 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -105.257 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 740 Temperature: 1.250000 Total energy: -1305.075787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.075787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.801547 (E_RNA) where: Base-Base interactions energy: -900.278 where: short stacking energy: -360.650 Base-Backbone interact. energy: -2.481 local terms energy: -407.043237 where: bonds (distance) C4'-P energy: -77.448 bonds (distance) P-C4' energy: -79.577 flat angles C4'-P-C4' energy: -97.363 flat angles P-C4'-P energy: -62.010 tors. eta vs tors. theta energy: -90.645 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 740 Temperature: 1.300000 Total energy: -1287.110118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.110118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.757453 (E_RNA) where: Base-Base interactions energy: -904.859 where: short stacking energy: -376.634 Base-Backbone interact. energy: -4.110 local terms energy: -380.787668 where: bonds (distance) C4'-P energy: -81.901 bonds (distance) P-C4' energy: -69.719 flat angles C4'-P-C4' energy: -78.533 flat angles P-C4'-P energy: -56.081 tors. eta vs tors. theta energy: -94.553 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 740 Temperature: 1.350000 Total energy: -1114.324393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.324393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.119565 (E_RNA) where: Base-Base interactions energy: -754.087 where: short stacking energy: -273.536 Base-Backbone interact. energy: 3.499 local terms energy: -376.531928 where: bonds (distance) C4'-P energy: -77.389 bonds (distance) P-C4' energy: -71.127 flat angles C4'-P-C4' energy: -93.386 flat angles P-C4'-P energy: -67.650 tors. eta vs tors. theta energy: -66.980 Dist. restrs. and SS energy: 12.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 741 Temperature: 0.900000 Total energy: -1893.380633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.380633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.143379 (E_RNA) where: Base-Base interactions energy: -1326.220 where: short stacking energy: -562.617 Base-Backbone interact. energy: 1.585 local terms energy: -574.507805 where: bonds (distance) C4'-P energy: -98.570 bonds (distance) P-C4' energy: -108.597 flat angles C4'-P-C4' energy: -118.787 flat angles P-C4'-P energy: -77.245 tors. eta vs tors. theta energy: -171.309 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 741 Temperature: 0.950000 Total energy: -1840.794036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.794036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.984309 (E_RNA) where: Base-Base interactions energy: -1274.060 where: short stacking energy: -545.446 Base-Backbone interact. energy: -1.650 local terms energy: -567.274464 where: bonds (distance) C4'-P energy: -101.708 bonds (distance) P-C4' energy: -109.990 flat angles C4'-P-C4' energy: -115.007 flat angles P-C4'-P energy: -73.768 tors. eta vs tors. theta energy: -166.801 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 741 Temperature: 1.000000 Total energy: -1743.261643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.261643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.798641 (E_RNA) where: Base-Base interactions energy: -1190.385 where: short stacking energy: -498.434 Base-Backbone interact. energy: -3.418 local terms energy: -551.995577 where: bonds (distance) C4'-P energy: -102.004 bonds (distance) P-C4' energy: -108.396 flat angles C4'-P-C4' energy: -115.240 flat angles P-C4'-P energy: -75.626 tors. eta vs tors. theta energy: -150.731 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 741 Temperature: 1.050000 Total energy: -1699.574681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.574681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.001009 (E_RNA) where: Base-Base interactions energy: -1176.850 where: short stacking energy: -504.308 Base-Backbone interact. energy: -2.814 local terms energy: -521.337694 where: bonds (distance) C4'-P energy: -95.164 bonds (distance) P-C4' energy: -99.070 flat angles C4'-P-C4' energy: -108.702 flat angles P-C4'-P energy: -65.810 tors. eta vs tors. theta energy: -152.592 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 741 Temperature: 1.100000 Total energy: -1613.109545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.109545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.105253 (E_RNA) where: Base-Base interactions energy: -1114.509 where: short stacking energy: -461.494 Base-Backbone interact. energy: -7.582 local terms energy: -500.014007 where: bonds (distance) C4'-P energy: -90.725 bonds (distance) P-C4' energy: -90.016 flat angles C4'-P-C4' energy: -110.359 flat angles P-C4'-P energy: -68.694 tors. eta vs tors. theta energy: -140.220 Dist. restrs. and SS energy: 8.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 741 Temperature: 1.150000 Total energy: -1586.557746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.557746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.874796 (E_RNA) where: Base-Base interactions energy: -1104.961 where: short stacking energy: -482.393 Base-Backbone interact. energy: -1.809 local terms energy: -489.104637 where: bonds (distance) C4'-P energy: -89.763 bonds (distance) P-C4' energy: -89.576 flat angles C4'-P-C4' energy: -112.275 flat angles P-C4'-P energy: -56.269 tors. eta vs tors. theta energy: -141.221 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 741 Temperature: 1.200000 Total energy: -1505.810959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.810959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.524893 (E_RNA) where: Base-Base interactions energy: -1048.785 where: short stacking energy: -426.061 Base-Backbone interact. energy: -1.874 local terms energy: -459.865968 where: bonds (distance) C4'-P energy: -87.023 bonds (distance) P-C4' energy: -79.430 flat angles C4'-P-C4' energy: -102.908 flat angles P-C4'-P energy: -63.665 tors. eta vs tors. theta energy: -126.839 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 741 Temperature: 1.250000 Total energy: -1363.588630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.588630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.398701 (E_RNA) where: Base-Base interactions energy: -931.018 where: short stacking energy: -371.451 Base-Backbone interact. energy: -0.789 local terms energy: -437.592356 where: bonds (distance) C4'-P energy: -77.292 bonds (distance) P-C4' energy: -91.186 flat angles C4'-P-C4' energy: -98.456 flat angles P-C4'-P energy: -62.745 tors. eta vs tors. theta energy: -107.914 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 741 Temperature: 1.300000 Total energy: -1278.827384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.827384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.594819 (E_RNA) where: Base-Base interactions energy: -878.038 where: short stacking energy: -368.818 Base-Backbone interact. energy: -2.317 local terms energy: -403.240550 where: bonds (distance) C4'-P energy: -82.842 bonds (distance) P-C4' energy: -77.393 flat angles C4'-P-C4' energy: -83.168 flat angles P-C4'-P energy: -63.156 tors. eta vs tors. theta energy: -96.681 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 741 Temperature: 1.350000 Total energy: -1141.999867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.999867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.395269 (E_RNA) where: Base-Base interactions energy: -817.689 where: short stacking energy: -315.089 Base-Backbone interact. energy: 0.132 local terms energy: -336.838480 where: bonds (distance) C4'-P energy: -68.619 bonds (distance) P-C4' energy: -90.201 flat angles C4'-P-C4' energy: -80.747 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -67.420 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 742 Temperature: 0.900000 Total energy: -1884.729828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.729828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.619339 (E_RNA) where: Base-Base interactions energy: -1310.835 where: short stacking energy: -579.217 Base-Backbone interact. energy: -2.017 local terms energy: -573.766992 where: bonds (distance) C4'-P energy: -104.797 bonds (distance) P-C4' energy: -104.696 flat angles C4'-P-C4' energy: -119.839 flat angles P-C4'-P energy: -70.945 tors. eta vs tors. theta energy: -173.490 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 742 Temperature: 0.950000 Total energy: -1833.356785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.356785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.220680 (E_RNA) where: Base-Base interactions energy: -1302.381 where: short stacking energy: -541.045 Base-Backbone interact. energy: -1.966 local terms energy: -534.873698 where: bonds (distance) C4'-P energy: -98.012 bonds (distance) P-C4' energy: -100.498 flat angles C4'-P-C4' energy: -110.418 flat angles P-C4'-P energy: -66.371 tors. eta vs tors. theta energy: -159.575 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 742 Temperature: 1.000000 Total energy: -1776.551877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.551877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.948487 (E_RNA) where: Base-Base interactions energy: -1240.180 where: short stacking energy: -509.810 Base-Backbone interact. energy: -2.602 local terms energy: -537.166408 where: bonds (distance) C4'-P energy: -93.483 bonds (distance) P-C4' energy: -99.682 flat angles C4'-P-C4' energy: -106.975 flat angles P-C4'-P energy: -79.770 tors. eta vs tors. theta energy: -157.257 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 742 Temperature: 1.050000 Total energy: -1672.126151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.126151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.130281 (E_RNA) where: Base-Base interactions energy: -1151.479 where: short stacking energy: -490.402 Base-Backbone interact. energy: -1.815 local terms energy: -520.836439 where: bonds (distance) C4'-P energy: -93.549 bonds (distance) P-C4' energy: -94.093 flat angles C4'-P-C4' energy: -106.794 flat angles P-C4'-P energy: -79.391 tors. eta vs tors. theta energy: -147.009 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 742 Temperature: 1.100000 Total energy: -1604.381744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.381744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.431458 (E_RNA) where: Base-Base interactions energy: -1107.397 where: short stacking energy: -483.527 Base-Backbone interact. energy: -1.012 local terms energy: -503.022746 where: bonds (distance) C4'-P energy: -92.024 bonds (distance) P-C4' energy: -103.836 flat angles C4'-P-C4' energy: -94.351 flat angles P-C4'-P energy: -79.570 tors. eta vs tors. theta energy: -133.242 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 742 Temperature: 1.150000 Total energy: -1510.380441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.380441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.624637 (E_RNA) where: Base-Base interactions energy: -1045.200 where: short stacking energy: -413.486 Base-Backbone interact. energy: -3.644 local terms energy: -467.779800 where: bonds (distance) C4'-P energy: -87.425 bonds (distance) P-C4' energy: -88.738 flat angles C4'-P-C4' energy: -112.647 flat angles P-C4'-P energy: -60.025 tors. eta vs tors. theta energy: -118.945 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 742 Temperature: 1.200000 Total energy: -1516.453366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.453366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.238801 (E_RNA) where: Base-Base interactions energy: -1067.719 where: short stacking energy: -431.564 Base-Backbone interact. energy: -2.349 local terms energy: -448.169888 where: bonds (distance) C4'-P energy: -67.352 bonds (distance) P-C4' energy: -92.488 flat angles C4'-P-C4' energy: -103.022 flat angles P-C4'-P energy: -61.433 tors. eta vs tors. theta energy: -123.874 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 742 Temperature: 1.250000 Total energy: -1334.085446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.085446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.551974 (E_RNA) where: Base-Base interactions energy: -937.771 where: short stacking energy: -382.888 Base-Backbone interact. energy: 1.663 local terms energy: -409.444427 where: bonds (distance) C4'-P energy: -72.746 bonds (distance) P-C4' energy: -90.930 flat angles C4'-P-C4' energy: -100.883 flat angles P-C4'-P energy: -47.553 tors. eta vs tors. theta energy: -97.332 Dist. restrs. and SS energy: 11.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 742 Temperature: 1.300000 Total energy: -1228.547726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.547726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.857596 (E_RNA) where: Base-Base interactions energy: -851.861 where: short stacking energy: -338.945 Base-Backbone interact. energy: 7.537 local terms energy: -395.533180 where: bonds (distance) C4'-P energy: -79.967 bonds (distance) P-C4' energy: -97.140 flat angles C4'-P-C4' energy: -81.325 flat angles P-C4'-P energy: -52.257 tors. eta vs tors. theta energy: -84.844 Dist. restrs. and SS energy: 11.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 742 Temperature: 1.350000 Total energy: -1191.378303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.378303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.152023 (E_RNA) where: Base-Base interactions energy: -823.191 where: short stacking energy: -322.218 Base-Backbone interact. energy: 4.690 local terms energy: -382.651574 where: bonds (distance) C4'-P energy: -91.071 bonds (distance) P-C4' energy: -86.553 flat angles C4'-P-C4' energy: -80.509 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -73.615 Dist. restrs. and SS energy: 9.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 743 Temperature: 0.900000 Total energy: -1889.432407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.432407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.111422 (E_RNA) where: Base-Base interactions energy: -1301.842 where: short stacking energy: -559.481 Base-Backbone interact. energy: -2.468 local terms energy: -585.801639 where: bonds (distance) C4'-P energy: -89.754 bonds (distance) P-C4' energy: -108.685 flat angles C4'-P-C4' energy: -122.788 flat angles P-C4'-P energy: -97.084 tors. eta vs tors. theta energy: -167.490 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 743 Temperature: 0.950000 Total energy: -1824.007393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.007393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.690758 (E_RNA) where: Base-Base interactions energy: -1301.768 where: short stacking energy: -551.072 Base-Backbone interact. energy: -0.444 local terms energy: -528.478714 where: bonds (distance) C4'-P energy: -84.325 bonds (distance) P-C4' energy: -88.118 flat angles C4'-P-C4' energy: -120.820 flat angles P-C4'-P energy: -73.542 tors. eta vs tors. theta energy: -161.673 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 743 Temperature: 1.000000 Total energy: -1756.129698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.129698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.104443 (E_RNA) where: Base-Base interactions energy: -1225.640 where: short stacking energy: -509.400 Base-Backbone interact. energy: -2.765 local terms energy: -529.699588 where: bonds (distance) C4'-P energy: -106.049 bonds (distance) P-C4' energy: -90.138 flat angles C4'-P-C4' energy: -110.749 flat angles P-C4'-P energy: -66.081 tors. eta vs tors. theta energy: -156.682 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 743 Temperature: 1.050000 Total energy: -1656.484945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.484945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.170464 (E_RNA) where: Base-Base interactions energy: -1156.887 where: short stacking energy: -481.786 Base-Backbone interact. energy: -0.527 local terms energy: -503.756685 where: bonds (distance) C4'-P energy: -100.397 bonds (distance) P-C4' energy: -98.874 flat angles C4'-P-C4' energy: -108.355 flat angles P-C4'-P energy: -73.793 tors. eta vs tors. theta energy: -122.338 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 743 Temperature: 1.100000 Total energy: -1631.682219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.682219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.104484 (E_RNA) where: Base-Base interactions energy: -1127.822 where: short stacking energy: -474.532 Base-Backbone interact. energy: 1.613 local terms energy: -506.895689 where: bonds (distance) C4'-P energy: -106.087 bonds (distance) P-C4' energy: -94.888 flat angles C4'-P-C4' energy: -111.068 flat angles P-C4'-P energy: -62.434 tors. eta vs tors. theta energy: -132.418 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 743 Temperature: 1.150000 Total energy: -1514.653991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.653991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.974571 (E_RNA) where: Base-Base interactions energy: -1049.869 where: short stacking energy: -450.972 Base-Backbone interact. energy: 0.493 local terms energy: -476.598802 where: bonds (distance) C4'-P energy: -83.381 bonds (distance) P-C4' energy: -85.938 flat angles C4'-P-C4' energy: -106.631 flat angles P-C4'-P energy: -74.082 tors. eta vs tors. theta energy: -126.567 Dist. restrs. and SS energy: 11.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 743 Temperature: 1.200000 Total energy: -1520.475272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.475272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.463467 (E_RNA) where: Base-Base interactions energy: -1058.875 where: short stacking energy: -430.141 Base-Backbone interact. energy: -4.127 local terms energy: -459.461590 where: bonds (distance) C4'-P energy: -105.363 bonds (distance) P-C4' energy: -77.365 flat angles C4'-P-C4' energy: -96.949 flat angles P-C4'-P energy: -69.019 tors. eta vs tors. theta energy: -110.765 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 743 Temperature: 1.250000 Total energy: -1364.582206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.582206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.961188 (E_RNA) where: Base-Base interactions energy: -920.117 where: short stacking energy: -378.669 Base-Backbone interact. energy: -1.579 local terms energy: -445.265674 where: bonds (distance) C4'-P energy: -109.201 bonds (distance) P-C4' energy: -82.573 flat angles C4'-P-C4' energy: -97.636 flat angles P-C4'-P energy: -51.235 tors. eta vs tors. theta energy: -104.620 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 743 Temperature: 1.300000 Total energy: -1252.225359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.225359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.796766 (E_RNA) where: Base-Base interactions energy: -871.439 where: short stacking energy: -347.161 Base-Backbone interact. energy: 0.930 local terms energy: -396.288002 where: bonds (distance) C4'-P energy: -76.197 bonds (distance) P-C4' energy: -87.461 flat angles C4'-P-C4' energy: -100.045 flat angles P-C4'-P energy: -48.488 tors. eta vs tors. theta energy: -84.097 Dist. restrs. and SS energy: 14.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 743 Temperature: 1.350000 Total energy: -1187.344069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.344069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.721330 (E_RNA) where: Base-Base interactions energy: -817.688 where: short stacking energy: -334.644 Base-Backbone interact. energy: -0.669 local terms energy: -377.364684 where: bonds (distance) C4'-P energy: -74.954 bonds (distance) P-C4' energy: -88.490 flat angles C4'-P-C4' energy: -91.777 flat angles P-C4'-P energy: -53.009 tors. eta vs tors. theta energy: -69.134 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 744 Temperature: 0.900000 Total energy: -1903.099675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.099675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.650117 (E_RNA) where: Base-Base interactions energy: -1313.106 where: short stacking energy: -564.311 Base-Backbone interact. energy: -4.027 local terms energy: -587.516429 where: bonds (distance) C4'-P energy: -111.452 bonds (distance) P-C4' energy: -103.603 flat angles C4'-P-C4' energy: -118.073 flat angles P-C4'-P energy: -84.770 tors. eta vs tors. theta energy: -169.618 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 744 Temperature: 0.950000 Total energy: -1883.292241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.292241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.138397 (E_RNA) where: Base-Base interactions energy: -1330.313 where: short stacking energy: -579.908 Base-Backbone interact. energy: 0.657 local terms energy: -561.482217 where: bonds (distance) C4'-P energy: -90.841 bonds (distance) P-C4' energy: -98.913 flat angles C4'-P-C4' energy: -119.170 flat angles P-C4'-P energy: -80.009 tors. eta vs tors. theta energy: -172.548 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 744 Temperature: 1.000000 Total energy: -1742.880521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.880521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.014445 (E_RNA) where: Base-Base interactions energy: -1212.800 where: short stacking energy: -524.459 Base-Backbone interact. energy: -0.404 local terms energy: -534.809965 where: bonds (distance) C4'-P energy: -96.399 bonds (distance) P-C4' energy: -108.726 flat angles C4'-P-C4' energy: -114.795 flat angles P-C4'-P energy: -60.820 tors. eta vs tors. theta energy: -154.070 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 744 Temperature: 1.050000 Total energy: -1637.676328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.676328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.034240 (E_RNA) where: Base-Base interactions energy: -1127.908 where: short stacking energy: -457.502 Base-Backbone interact. energy: -0.149 local terms energy: -513.976791 where: bonds (distance) C4'-P energy: -97.597 bonds (distance) P-C4' energy: -113.002 flat angles C4'-P-C4' energy: -104.868 flat angles P-C4'-P energy: -76.574 tors. eta vs tors. theta energy: -121.935 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 744 Temperature: 1.100000 Total energy: -1584.089130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.089130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.095854 (E_RNA) where: Base-Base interactions energy: -1116.890 where: short stacking energy: -474.678 Base-Backbone interact. energy: -2.259 local terms energy: -470.947386 where: bonds (distance) C4'-P energy: -94.637 bonds (distance) P-C4' energy: -80.452 flat angles C4'-P-C4' energy: -106.755 flat angles P-C4'-P energy: -66.245 tors. eta vs tors. theta energy: -122.859 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 744 Temperature: 1.150000 Total energy: -1595.378023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.378023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.196018 (E_RNA) where: Base-Base interactions energy: -1096.742 where: short stacking energy: -442.003 Base-Backbone interact. energy: -2.800 local terms energy: -497.654252 where: bonds (distance) C4'-P energy: -91.440 bonds (distance) P-C4' energy: -106.669 flat angles C4'-P-C4' energy: -89.008 flat angles P-C4'-P energy: -74.306 tors. eta vs tors. theta energy: -136.231 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 744 Temperature: 1.200000 Total energy: -1495.647616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.647616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.675966 (E_RNA) where: Base-Base interactions energy: -1021.270 where: short stacking energy: -437.214 Base-Backbone interact. energy: -3.249 local terms energy: -473.157007 where: bonds (distance) C4'-P energy: -94.568 bonds (distance) P-C4' energy: -87.743 flat angles C4'-P-C4' energy: -103.488 flat angles P-C4'-P energy: -63.401 tors. eta vs tors. theta energy: -123.957 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 744 Temperature: 1.250000 Total energy: -1378.830875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.830875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.710432 (E_RNA) where: Base-Base interactions energy: -960.094 where: short stacking energy: -393.696 Base-Backbone interact. energy: -0.648 local terms energy: -421.968420 where: bonds (distance) C4'-P energy: -80.807 bonds (distance) P-C4' energy: -93.539 flat angles C4'-P-C4' energy: -75.024 flat angles P-C4'-P energy: -60.868 tors. eta vs tors. theta energy: -111.731 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 744 Temperature: 1.300000 Total energy: -1301.212590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.212590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.394565 (E_RNA) where: Base-Base interactions energy: -913.246 where: short stacking energy: -354.594 Base-Backbone interact. energy: -3.520 local terms energy: -392.628328 where: bonds (distance) C4'-P energy: -69.915 bonds (distance) P-C4' energy: -70.608 flat angles C4'-P-C4' energy: -102.065 flat angles P-C4'-P energy: -48.306 tors. eta vs tors. theta energy: -101.734 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 744 Temperature: 1.350000 Total energy: -1161.001137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.001137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.062745 (E_RNA) where: Base-Base interactions energy: -817.001 where: short stacking energy: -342.279 Base-Backbone interact. energy: -0.895 local terms energy: -352.166426 where: bonds (distance) C4'-P energy: -78.712 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -85.018 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 745 Temperature: 0.900000 Total energy: -1889.430414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.430414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.646767 (E_RNA) where: Base-Base interactions energy: -1309.066 where: short stacking energy: -575.521 Base-Backbone interact. energy: -1.575 local terms energy: -580.005236 where: bonds (distance) C4'-P energy: -108.848 bonds (distance) P-C4' energy: -104.819 flat angles C4'-P-C4' energy: -118.285 flat angles P-C4'-P energy: -77.152 tors. eta vs tors. theta energy: -170.901 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 745 Temperature: 0.950000 Total energy: -1880.396642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.396642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.184991 (E_RNA) where: Base-Base interactions energy: -1334.436 where: short stacking energy: -562.888 Base-Backbone interact. energy: -3.140 local terms energy: -551.608601 where: bonds (distance) C4'-P energy: -91.185 bonds (distance) P-C4' energy: -93.242 flat angles C4'-P-C4' energy: -114.734 flat angles P-C4'-P energy: -86.817 tors. eta vs tors. theta energy: -165.630 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 745 Temperature: 1.000000 Total energy: -1768.097925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.097925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.785704 (E_RNA) where: Base-Base interactions energy: -1220.283 where: short stacking energy: -516.286 Base-Backbone interact. energy: -3.483 local terms energy: -546.020349 where: bonds (distance) C4'-P energy: -106.693 bonds (distance) P-C4' energy: -101.369 flat angles C4'-P-C4' energy: -119.437 flat angles P-C4'-P energy: -62.894 tors. eta vs tors. theta energy: -155.628 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 745 Temperature: 1.050000 Total energy: -1642.291062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.291062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.412059 (E_RNA) where: Base-Base interactions energy: -1122.696 where: short stacking energy: -449.369 Base-Backbone interact. energy: -4.068 local terms energy: -519.647771 where: bonds (distance) C4'-P energy: -92.898 bonds (distance) P-C4' energy: -100.567 flat angles C4'-P-C4' energy: -106.217 flat angles P-C4'-P energy: -80.510 tors. eta vs tors. theta energy: -139.455 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 745 Temperature: 1.100000 Total energy: -1550.478594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.478594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.171647 (E_RNA) where: Base-Base interactions energy: -1083.548 where: short stacking energy: -462.872 Base-Backbone interact. energy: -2.568 local terms energy: -477.055068 where: bonds (distance) C4'-P energy: -84.996 bonds (distance) P-C4' energy: -95.618 flat angles C4'-P-C4' energy: -104.903 flat angles P-C4'-P energy: -61.680 tors. eta vs tors. theta energy: -129.858 Dist. restrs. and SS energy: 12.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 745 Temperature: 1.150000 Total energy: -1535.828703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.828703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.149390 (E_RNA) where: Base-Base interactions energy: -1076.617 where: short stacking energy: -435.698 Base-Backbone interact. energy: -3.961 local terms energy: -467.570845 where: bonds (distance) C4'-P energy: -86.890 bonds (distance) P-C4' energy: -94.696 flat angles C4'-P-C4' energy: -102.564 flat angles P-C4'-P energy: -62.981 tors. eta vs tors. theta energy: -120.440 Dist. restrs. and SS energy: 12.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 745 Temperature: 1.200000 Total energy: -1515.531273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.531273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.379773 (E_RNA) where: Base-Base interactions energy: -1045.509 where: short stacking energy: -433.073 Base-Backbone interact. energy: -3.308 local terms energy: -468.563532 where: bonds (distance) C4'-P energy: -84.892 bonds (distance) P-C4' energy: -96.073 flat angles C4'-P-C4' energy: -95.869 flat angles P-C4'-P energy: -60.812 tors. eta vs tors. theta energy: -130.917 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 745 Temperature: 1.250000 Total energy: -1321.919394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.919394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.056994 (E_RNA) where: Base-Base interactions energy: -904.890 where: short stacking energy: -375.645 Base-Backbone interact. energy: -3.434 local terms energy: -418.732484 where: bonds (distance) C4'-P energy: -86.110 bonds (distance) P-C4' energy: -84.770 flat angles C4'-P-C4' energy: -95.433 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -98.680 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 745 Temperature: 1.300000 Total energy: -1345.893524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.893524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.536665 (E_RNA) where: Base-Base interactions energy: -913.066 where: short stacking energy: -375.012 Base-Backbone interact. energy: -0.367 local terms energy: -435.103320 where: bonds (distance) C4'-P energy: -98.949 bonds (distance) P-C4' energy: -94.221 flat angles C4'-P-C4' energy: -85.353 flat angles P-C4'-P energy: -51.426 tors. eta vs tors. theta energy: -105.154 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 745 Temperature: 1.350000 Total energy: -1176.106864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.106864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.732771 (E_RNA) where: Base-Base interactions energy: -825.014 where: short stacking energy: -335.987 Base-Backbone interact. energy: 1.596 local terms energy: -365.313907 where: bonds (distance) C4'-P energy: -78.691 bonds (distance) P-C4' energy: -70.512 flat angles C4'-P-C4' energy: -84.252 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -86.997 Dist. restrs. and SS energy: 12.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 746 Temperature: 0.900000 Total energy: -1901.159998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.159998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.487971 (E_RNA) where: Base-Base interactions energy: -1322.366 where: short stacking energy: -545.277 Base-Backbone interact. energy: -1.910 local terms energy: -578.212047 where: bonds (distance) C4'-P energy: -102.272 bonds (distance) P-C4' energy: -104.702 flat angles C4'-P-C4' energy: -125.084 flat angles P-C4'-P energy: -82.010 tors. eta vs tors. theta energy: -164.144 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 746 Temperature: 0.950000 Total energy: -1850.407111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.407111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.526841 (E_RNA) where: Base-Base interactions energy: -1305.285 where: short stacking energy: -545.982 Base-Backbone interact. energy: 1.228 local terms energy: -556.469656 where: bonds (distance) C4'-P energy: -95.871 bonds (distance) P-C4' energy: -112.212 flat angles C4'-P-C4' energy: -113.338 flat angles P-C4'-P energy: -69.496 tors. eta vs tors. theta energy: -165.553 Dist. restrs. and SS energy: 10.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 746 Temperature: 1.000000 Total energy: -1769.041188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.041188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.331519 (E_RNA) where: Base-Base interactions energy: -1242.937 where: short stacking energy: -508.658 Base-Backbone interact. energy: 2.536 local terms energy: -532.931151 where: bonds (distance) C4'-P energy: -99.318 bonds (distance) P-C4' energy: -99.262 flat angles C4'-P-C4' energy: -115.176 flat angles P-C4'-P energy: -70.875 tors. eta vs tors. theta energy: -148.300 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 746 Temperature: 1.050000 Total energy: -1661.820549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.820549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.992704 (E_RNA) where: Base-Base interactions energy: -1164.940 where: short stacking energy: -493.004 Base-Backbone interact. energy: -2.088 local terms energy: -500.965211 where: bonds (distance) C4'-P energy: -100.034 bonds (distance) P-C4' energy: -100.072 flat angles C4'-P-C4' energy: -101.765 flat angles P-C4'-P energy: -68.461 tors. eta vs tors. theta energy: -130.633 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 746 Temperature: 1.100000 Total energy: -1623.166736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.166736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.305171 (E_RNA) where: Base-Base interactions energy: -1120.442 where: short stacking energy: -448.618 Base-Backbone interact. energy: -2.369 local terms energy: -501.493830 where: bonds (distance) C4'-P energy: -102.807 bonds (distance) P-C4' energy: -94.018 flat angles C4'-P-C4' energy: -110.969 flat angles P-C4'-P energy: -63.600 tors. eta vs tors. theta energy: -130.100 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 746 Temperature: 1.150000 Total energy: -1549.131530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.131530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.522538 (E_RNA) where: Base-Base interactions energy: -1081.438 where: short stacking energy: -456.684 Base-Backbone interact. energy: -3.133 local terms energy: -471.951831 where: bonds (distance) C4'-P energy: -76.400 bonds (distance) P-C4' energy: -93.324 flat angles C4'-P-C4' energy: -114.544 flat angles P-C4'-P energy: -65.613 tors. eta vs tors. theta energy: -122.071 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 746 Temperature: 1.200000 Total energy: -1551.828146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.828146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.065365 (E_RNA) where: Base-Base interactions energy: -1094.690 where: short stacking energy: -473.640 Base-Backbone interact. energy: -0.160 local terms energy: -458.216244 where: bonds (distance) C4'-P energy: -73.302 bonds (distance) P-C4' energy: -72.178 flat angles C4'-P-C4' energy: -106.020 flat angles P-C4'-P energy: -67.575 tors. eta vs tors. theta energy: -139.142 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 746 Temperature: 1.250000 Total energy: -1369.993834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.993834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.242005 (E_RNA) where: Base-Base interactions energy: -952.772 where: short stacking energy: -360.909 Base-Backbone interact. energy: 0.482 local terms energy: -431.952596 where: bonds (distance) C4'-P energy: -79.238 bonds (distance) P-C4' energy: -78.828 flat angles C4'-P-C4' energy: -102.025 flat angles P-C4'-P energy: -64.800 tors. eta vs tors. theta energy: -107.062 Dist. restrs. and SS energy: 14.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 746 Temperature: 1.300000 Total energy: -1345.291755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.291755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.384541 (E_RNA) where: Base-Base interactions energy: -944.169 where: short stacking energy: -398.353 Base-Backbone interact. energy: 4.170 local terms energy: -407.385749 where: bonds (distance) C4'-P energy: -77.660 bonds (distance) P-C4' energy: -82.757 flat angles C4'-P-C4' energy: -97.895 flat angles P-C4'-P energy: -52.114 tors. eta vs tors. theta energy: -96.960 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 746 Temperature: 1.350000 Total energy: -1212.268825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.268825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.881297 (E_RNA) where: Base-Base interactions energy: -843.798 where: short stacking energy: -333.665 Base-Backbone interact. energy: -0.512 local terms energy: -375.571332 where: bonds (distance) C4'-P energy: -75.306 bonds (distance) P-C4' energy: -88.979 flat angles C4'-P-C4' energy: -98.081 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -70.411 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 747 Temperature: 0.900000 Total energy: -1907.053067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.053067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.141477 (E_RNA) where: Base-Base interactions energy: -1305.278 where: short stacking energy: -568.794 Base-Backbone interact. energy: -1.946 local terms energy: -601.918156 where: bonds (distance) C4'-P energy: -108.391 bonds (distance) P-C4' energy: -111.659 flat angles C4'-P-C4' energy: -123.204 flat angles P-C4'-P energy: -82.905 tors. eta vs tors. theta energy: -175.759 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 747 Temperature: 0.950000 Total energy: -1860.305413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.305413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.959891 (E_RNA) where: Base-Base interactions energy: -1301.578 where: short stacking energy: -574.325 Base-Backbone interact. energy: 0.452 local terms energy: -568.833335 where: bonds (distance) C4'-P energy: -94.330 bonds (distance) P-C4' energy: -100.759 flat angles C4'-P-C4' energy: -118.405 flat angles P-C4'-P energy: -81.844 tors. eta vs tors. theta energy: -173.495 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 747 Temperature: 1.000000 Total energy: -1775.628590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.628590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.852308 (E_RNA) where: Base-Base interactions energy: -1231.705 where: short stacking energy: -509.877 Base-Backbone interact. energy: 1.346 local terms energy: -548.493442 where: bonds (distance) C4'-P energy: -91.553 bonds (distance) P-C4' energy: -104.716 flat angles C4'-P-C4' energy: -117.189 flat angles P-C4'-P energy: -75.499 tors. eta vs tors. theta energy: -159.535 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 747 Temperature: 1.050000 Total energy: -1679.107770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.107770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.219105 (E_RNA) where: Base-Base interactions energy: -1180.540 where: short stacking energy: -471.963 Base-Backbone interact. energy: 2.538 local terms energy: -502.216420 where: bonds (distance) C4'-P energy: -91.945 bonds (distance) P-C4' energy: -90.473 flat angles C4'-P-C4' energy: -101.944 flat angles P-C4'-P energy: -77.376 tors. eta vs tors. theta energy: -140.478 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 747 Temperature: 1.100000 Total energy: -1627.818211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.818211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.015777 (E_RNA) where: Base-Base interactions energy: -1135.821 where: short stacking energy: -470.319 Base-Backbone interact. energy: -2.400 local terms energy: -494.794520 where: bonds (distance) C4'-P energy: -90.015 bonds (distance) P-C4' energy: -85.270 flat angles C4'-P-C4' energy: -111.977 flat angles P-C4'-P energy: -76.066 tors. eta vs tors. theta energy: -131.466 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 747 Temperature: 1.150000 Total energy: -1524.865811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.865811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.879399 (E_RNA) where: Base-Base interactions energy: -1052.630 where: short stacking energy: -432.412 Base-Backbone interact. energy: -1.741 local terms energy: -478.508008 where: bonds (distance) C4'-P energy: -76.352 bonds (distance) P-C4' energy: -97.155 flat angles C4'-P-C4' energy: -113.044 flat angles P-C4'-P energy: -65.761 tors. eta vs tors. theta energy: -126.195 Dist. restrs. and SS energy: 8.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 747 Temperature: 1.200000 Total energy: -1535.267719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.267719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.039804 (E_RNA) where: Base-Base interactions energy: -1067.035 where: short stacking energy: -418.654 Base-Backbone interact. energy: -1.723 local terms energy: -467.281962 where: bonds (distance) C4'-P energy: -79.528 bonds (distance) P-C4' energy: -97.645 flat angles C4'-P-C4' energy: -99.589 flat angles P-C4'-P energy: -71.664 tors. eta vs tors. theta energy: -118.855 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 747 Temperature: 1.250000 Total energy: -1351.770816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.770816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.394172 (E_RNA) where: Base-Base interactions energy: -956.360 where: short stacking energy: -383.347 Base-Backbone interact. energy: -3.856 local terms energy: -398.178409 where: bonds (distance) C4'-P energy: -66.885 bonds (distance) P-C4' energy: -91.249 flat angles C4'-P-C4' energy: -80.156 flat angles P-C4'-P energy: -63.965 tors. eta vs tors. theta energy: -95.923 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 747 Temperature: 1.300000 Total energy: -1325.325987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.325987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.081944 (E_RNA) where: Base-Base interactions energy: -926.257 where: short stacking energy: -353.243 Base-Backbone interact. energy: -1.850 local terms energy: -398.974870 where: bonds (distance) C4'-P energy: -83.279 bonds (distance) P-C4' energy: -84.834 flat angles C4'-P-C4' energy: -77.086 flat angles P-C4'-P energy: -66.645 tors. eta vs tors. theta energy: -87.132 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 747 Temperature: 1.350000 Total energy: -1243.598574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.598574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.376143 (E_RNA) where: Base-Base interactions energy: -862.328 where: short stacking energy: -350.284 Base-Backbone interact. energy: -2.409 local terms energy: -387.639131 where: bonds (distance) C4'-P energy: -78.322 bonds (distance) P-C4' energy: -83.485 flat angles C4'-P-C4' energy: -91.600 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -94.416 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 748 Temperature: 0.900000 Total energy: -1900.306678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.306678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.926482 (E_RNA) where: Base-Base interactions energy: -1290.662 where: short stacking energy: -559.523 Base-Backbone interact. energy: -4.285 local terms energy: -605.979368 where: bonds (distance) C4'-P energy: -103.324 bonds (distance) P-C4' energy: -106.704 flat angles C4'-P-C4' energy: -132.355 flat angles P-C4'-P energy: -86.861 tors. eta vs tors. theta energy: -176.736 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 748 Temperature: 0.950000 Total energy: -1859.206977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.206977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.263668 (E_RNA) where: Base-Base interactions energy: -1305.786 where: short stacking energy: -565.871 Base-Backbone interact. energy: -3.023 local terms energy: -559.454846 where: bonds (distance) C4'-P energy: -97.780 bonds (distance) P-C4' energy: -85.018 flat angles C4'-P-C4' energy: -122.918 flat angles P-C4'-P energy: -86.891 tors. eta vs tors. theta energy: -166.848 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 748 Temperature: 1.000000 Total energy: -1770.239461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.239461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.820291 (E_RNA) where: Base-Base interactions energy: -1237.748 where: short stacking energy: -503.107 Base-Backbone interact. energy: -0.333 local terms energy: -534.739273 where: bonds (distance) C4'-P energy: -93.173 bonds (distance) P-C4' energy: -96.506 flat angles C4'-P-C4' energy: -122.690 flat angles P-C4'-P energy: -69.749 tors. eta vs tors. theta energy: -152.620 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 748 Temperature: 1.050000 Total energy: -1681.074793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.074793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.175475 (E_RNA) where: Base-Base interactions energy: -1162.031 where: short stacking energy: -468.729 Base-Backbone interact. energy: -2.690 local terms energy: -518.453839 where: bonds (distance) C4'-P energy: -93.442 bonds (distance) P-C4' energy: -97.143 flat angles C4'-P-C4' energy: -104.955 flat angles P-C4'-P energy: -76.249 tors. eta vs tors. theta energy: -146.666 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 748 Temperature: 1.100000 Total energy: -1575.356543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.356543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.716044 (E_RNA) where: Base-Base interactions energy: -1076.178 where: short stacking energy: -467.401 Base-Backbone interact. energy: -1.990 local terms energy: -505.547682 where: bonds (distance) C4'-P energy: -96.967 bonds (distance) P-C4' energy: -102.086 flat angles C4'-P-C4' energy: -109.586 flat angles P-C4'-P energy: -59.509 tors. eta vs tors. theta energy: -137.399 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 748 Temperature: 1.150000 Total energy: -1561.489328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.489328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.222274 (E_RNA) where: Base-Base interactions energy: -1099.631 where: short stacking energy: -443.280 Base-Backbone interact. energy: -0.348 local terms energy: -468.243908 where: bonds (distance) C4'-P energy: -83.431 bonds (distance) P-C4' energy: -89.336 flat angles C4'-P-C4' energy: -94.783 flat angles P-C4'-P energy: -62.599 tors. eta vs tors. theta energy: -138.094 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 748 Temperature: 1.200000 Total energy: -1399.957465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.957465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.685810 (E_RNA) where: Base-Base interactions energy: -953.468 where: short stacking energy: -385.338 Base-Backbone interact. energy: -3.593 local terms energy: -450.624644 where: bonds (distance) C4'-P energy: -85.448 bonds (distance) P-C4' energy: -93.845 flat angles C4'-P-C4' energy: -97.821 flat angles P-C4'-P energy: -74.200 tors. eta vs tors. theta energy: -99.312 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 748 Temperature: 1.250000 Total energy: -1451.278040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.278040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.141940 (E_RNA) where: Base-Base interactions energy: -994.633 where: short stacking energy: -395.217 Base-Backbone interact. energy: 2.829 local terms energy: -462.338414 where: bonds (distance) C4'-P energy: -88.062 bonds (distance) P-C4' energy: -101.493 flat angles C4'-P-C4' energy: -97.260 flat angles P-C4'-P energy: -57.320 tors. eta vs tors. theta energy: -118.203 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 748 Temperature: 1.300000 Total energy: -1327.528074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.528074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.085663 (E_RNA) where: Base-Base interactions energy: -941.436 where: short stacking energy: -381.374 Base-Backbone interact. energy: 1.024 local terms energy: -390.674035 where: bonds (distance) C4'-P energy: -69.841 bonds (distance) P-C4' energy: -93.645 flat angles C4'-P-C4' energy: -88.783 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -96.907 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 748 Temperature: 1.350000 Total energy: -1194.168685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.168685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.910178 (E_RNA) where: Base-Base interactions energy: -848.670 where: short stacking energy: -314.026 Base-Backbone interact. energy: 3.493 local terms energy: -368.733256 where: bonds (distance) C4'-P energy: -78.517 bonds (distance) P-C4' energy: -81.929 flat angles C4'-P-C4' energy: -80.057 flat angles P-C4'-P energy: -51.613 tors. eta vs tors. theta energy: -76.617 Dist. restrs. and SS energy: 19.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 749 Temperature: 0.900000 Total energy: -1884.605022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.605022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.290024 (E_RNA) where: Base-Base interactions energy: -1280.811 where: short stacking energy: -542.638 Base-Backbone interact. energy: -0.211 local terms energy: -604.268593 where: bonds (distance) C4'-P energy: -115.949 bonds (distance) P-C4' energy: -111.995 flat angles C4'-P-C4' energy: -121.672 flat angles P-C4'-P energy: -85.146 tors. eta vs tors. theta energy: -169.507 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 749 Temperature: 0.950000 Total energy: -1855.781044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.781044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.343034 (E_RNA) where: Base-Base interactions energy: -1314.300 where: short stacking energy: -556.192 Base-Backbone interact. energy: -2.947 local terms energy: -548.096472 where: bonds (distance) C4'-P energy: -100.265 bonds (distance) P-C4' energy: -88.130 flat angles C4'-P-C4' energy: -117.818 flat angles P-C4'-P energy: -71.453 tors. eta vs tors. theta energy: -170.430 Dist. restrs. and SS energy: 9.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 749 Temperature: 1.000000 Total energy: -1782.798316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.798316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.082959 (E_RNA) where: Base-Base interactions energy: -1219.106 where: short stacking energy: -498.936 Base-Backbone interact. energy: -1.446 local terms energy: -564.530403 where: bonds (distance) C4'-P energy: -90.798 bonds (distance) P-C4' energy: -113.443 flat angles C4'-P-C4' energy: -117.229 flat angles P-C4'-P energy: -88.108 tors. eta vs tors. theta energy: -154.952 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 749 Temperature: 1.050000 Total energy: -1677.603300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.603300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.178778 (E_RNA) where: Base-Base interactions energy: -1159.633 where: short stacking energy: -458.765 Base-Backbone interact. energy: -2.108 local terms energy: -517.437785 where: bonds (distance) C4'-P energy: -102.317 bonds (distance) P-C4' energy: -81.250 flat angles C4'-P-C4' energy: -115.538 flat angles P-C4'-P energy: -73.394 tors. eta vs tors. theta energy: -144.938 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 749 Temperature: 1.100000 Total energy: -1608.557150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.557150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.825497 (E_RNA) where: Base-Base interactions energy: -1127.579 where: short stacking energy: -460.748 Base-Backbone interact. energy: 1.139 local terms energy: -489.385953 where: bonds (distance) C4'-P energy: -86.321 bonds (distance) P-C4' energy: -106.454 flat angles C4'-P-C4' energy: -98.594 flat angles P-C4'-P energy: -54.711 tors. eta vs tors. theta energy: -143.306 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 749 Temperature: 1.150000 Total energy: -1566.063208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.063208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.021073 (E_RNA) where: Base-Base interactions energy: -1096.073 where: short stacking energy: -440.324 Base-Backbone interact. energy: -3.074 local terms energy: -472.874271 where: bonds (distance) C4'-P energy: -108.514 bonds (distance) P-C4' energy: -93.413 flat angles C4'-P-C4' energy: -95.622 flat angles P-C4'-P energy: -52.273 tors. eta vs tors. theta energy: -123.053 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 749 Temperature: 1.200000 Total energy: -1420.841058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.841058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.539858 (E_RNA) where: Base-Base interactions energy: -976.181 where: short stacking energy: -380.780 Base-Backbone interact. energy: 3.673 local terms energy: -454.031783 where: bonds (distance) C4'-P energy: -83.775 bonds (distance) P-C4' energy: -86.836 flat angles C4'-P-C4' energy: -113.488 flat angles P-C4'-P energy: -58.352 tors. eta vs tors. theta energy: -111.580 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 749 Temperature: 1.250000 Total energy: -1464.827184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.827184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.361982 (E_RNA) where: Base-Base interactions energy: -1040.200 where: short stacking energy: -423.555 Base-Backbone interact. energy: -2.081 local terms energy: -423.080310 where: bonds (distance) C4'-P energy: -73.012 bonds (distance) P-C4' energy: -83.916 flat angles C4'-P-C4' energy: -100.942 flat angles P-C4'-P energy: -54.084 tors. eta vs tors. theta energy: -111.127 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 749 Temperature: 1.300000 Total energy: -1275.888667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.888667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.195470 (E_RNA) where: Base-Base interactions energy: -898.379 where: short stacking energy: -365.793 Base-Backbone interact. energy: -0.749 local terms energy: -385.067393 where: bonds (distance) C4'-P energy: -75.042 bonds (distance) P-C4' energy: -89.077 flat angles C4'-P-C4' energy: -89.102 flat angles P-C4'-P energy: -45.993 tors. eta vs tors. theta energy: -85.853 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 749 Temperature: 1.350000 Total energy: -1170.423799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.423799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.539677 (E_RNA) where: Base-Base interactions energy: -814.899 where: short stacking energy: -320.816 Base-Backbone interact. energy: -2.968 local terms energy: -370.672770 where: bonds (distance) C4'-P energy: -81.911 bonds (distance) P-C4' energy: -82.021 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -62.270 tors. eta vs tors. theta energy: -75.525 Dist. restrs. and SS energy: 18.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 750 Temperature: 0.900000 Total energy: -1913.674375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.674375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.659465 (E_RNA) where: Base-Base interactions energy: -1309.580 where: short stacking energy: -568.337 Base-Backbone interact. energy: -4.225 local terms energy: -600.853973 where: bonds (distance) C4'-P energy: -112.035 bonds (distance) P-C4' energy: -110.255 flat angles C4'-P-C4' energy: -128.598 flat angles P-C4'-P energy: -78.328 tors. eta vs tors. theta energy: -171.637 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 750 Temperature: 0.950000 Total energy: -1868.683505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.683505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.968376 (E_RNA) where: Base-Base interactions energy: -1314.689 where: short stacking energy: -565.041 Base-Backbone interact. energy: 1.110 local terms energy: -564.389206 where: bonds (distance) C4'-P energy: -102.502 bonds (distance) P-C4' energy: -102.413 flat angles C4'-P-C4' energy: -117.168 flat angles P-C4'-P energy: -72.329 tors. eta vs tors. theta energy: -169.977 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 750 Temperature: 1.000000 Total energy: -1767.102086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.102086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.311215 (E_RNA) where: Base-Base interactions energy: -1228.022 where: short stacking energy: -512.994 Base-Backbone interact. energy: 0.484 local terms energy: -543.772636 where: bonds (distance) C4'-P energy: -105.026 bonds (distance) P-C4' energy: -88.952 flat angles C4'-P-C4' energy: -109.770 flat angles P-C4'-P energy: -84.821 tors. eta vs tors. theta energy: -155.204 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 750 Temperature: 1.050000 Total energy: -1694.547706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.547706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.359933 (E_RNA) where: Base-Base interactions energy: -1181.320 where: short stacking energy: -474.693 Base-Backbone interact. energy: 0.377 local terms energy: -515.417173 where: bonds (distance) C4'-P energy: -98.879 bonds (distance) P-C4' energy: -95.653 flat angles C4'-P-C4' energy: -106.560 flat angles P-C4'-P energy: -76.283 tors. eta vs tors. theta energy: -138.042 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 750 Temperature: 1.100000 Total energy: -1568.545257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.545257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.085845 (E_RNA) where: Base-Base interactions energy: -1092.039 where: short stacking energy: -446.529 Base-Backbone interact. energy: -3.729 local terms energy: -479.317281 where: bonds (distance) C4'-P energy: -91.928 bonds (distance) P-C4' energy: -89.729 flat angles C4'-P-C4' energy: -102.669 flat angles P-C4'-P energy: -56.531 tors. eta vs tors. theta energy: -138.461 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 750 Temperature: 1.150000 Total energy: -1556.648672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.648672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.422316 (E_RNA) where: Base-Base interactions energy: -1088.532 where: short stacking energy: -456.069 Base-Backbone interact. energy: -0.122 local terms energy: -474.767840 where: bonds (distance) C4'-P energy: -84.442 bonds (distance) P-C4' energy: -90.810 flat angles C4'-P-C4' energy: -103.923 flat angles P-C4'-P energy: -66.655 tors. eta vs tors. theta energy: -128.938 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 750 Temperature: 1.200000 Total energy: -1469.905722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.905722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.550609 (E_RNA) where: Base-Base interactions energy: -1016.433 where: short stacking energy: -407.783 Base-Backbone interact. energy: -2.678 local terms energy: -453.438997 where: bonds (distance) C4'-P energy: -98.827 bonds (distance) P-C4' energy: -95.592 flat angles C4'-P-C4' energy: -85.915 flat angles P-C4'-P energy: -59.666 tors. eta vs tors. theta energy: -113.439 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 750 Temperature: 1.250000 Total energy: -1346.427601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.427601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.027783 (E_RNA) where: Base-Base interactions energy: -945.325 where: short stacking energy: -371.077 Base-Backbone interact. energy: -1.182 local terms energy: -404.520723 where: bonds (distance) C4'-P energy: -73.203 bonds (distance) P-C4' energy: -102.400 flat angles C4'-P-C4' energy: -88.406 flat angles P-C4'-P energy: -59.033 tors. eta vs tors. theta energy: -81.478 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 750 Temperature: 1.300000 Total energy: -1326.656246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.656246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.518480 (E_RNA) where: Base-Base interactions energy: -901.679 where: short stacking energy: -362.588 Base-Backbone interact. energy: -2.743 local terms energy: -425.096918 where: bonds (distance) C4'-P energy: -85.231 bonds (distance) P-C4' energy: -100.476 flat angles C4'-P-C4' energy: -87.921 flat angles P-C4'-P energy: -58.081 tors. eta vs tors. theta energy: -93.387 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 750 Temperature: 1.350000 Total energy: -1129.973228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.973228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.126485 (E_RNA) where: Base-Base interactions energy: -795.825 where: short stacking energy: -316.457 Base-Backbone interact. energy: 7.060 local terms energy: -353.361349 where: bonds (distance) C4'-P energy: -78.248 bonds (distance) P-C4' energy: -82.637 flat angles C4'-P-C4' energy: -91.248 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 751 Temperature: 0.900000 Total energy: -1880.891286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.891286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.159275 (E_RNA) where: Base-Base interactions energy: -1288.563 where: short stacking energy: -555.578 Base-Backbone interact. energy: -3.212 local terms energy: -590.383472 where: bonds (distance) C4'-P energy: -108.310 bonds (distance) P-C4' energy: -116.276 flat angles C4'-P-C4' energy: -122.113 flat angles P-C4'-P energy: -69.837 tors. eta vs tors. theta energy: -173.847 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 751 Temperature: 0.950000 Total energy: -1860.613460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.613460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.366219 (E_RNA) where: Base-Base interactions energy: -1282.866 where: short stacking energy: -547.731 Base-Backbone interact. energy: -0.295 local terms energy: -587.205267 where: bonds (distance) C4'-P energy: -103.703 bonds (distance) P-C4' energy: -96.486 flat angles C4'-P-C4' energy: -129.142 flat angles P-C4'-P energy: -85.514 tors. eta vs tors. theta energy: -172.360 Dist. restrs. and SS energy: 9.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 751 Temperature: 1.000000 Total energy: -1770.287799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.287799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.518404 (E_RNA) where: Base-Base interactions energy: -1241.791 where: short stacking energy: -537.168 Base-Backbone interact. energy: 0.282 local terms energy: -534.009212 where: bonds (distance) C4'-P energy: -91.477 bonds (distance) P-C4' energy: -95.144 flat angles C4'-P-C4' energy: -111.992 flat angles P-C4'-P energy: -79.303 tors. eta vs tors. theta energy: -156.092 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 751 Temperature: 1.050000 Total energy: -1699.187681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.187681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.174902 (E_RNA) where: Base-Base interactions energy: -1194.833 where: short stacking energy: -500.630 Base-Backbone interact. energy: -0.967 local terms energy: -504.374877 where: bonds (distance) C4'-P energy: -85.589 bonds (distance) P-C4' energy: -99.801 flat angles C4'-P-C4' energy: -102.199 flat angles P-C4'-P energy: -70.015 tors. eta vs tors. theta energy: -146.771 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 751 Temperature: 1.100000 Total energy: -1569.236398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.236398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.594621 (E_RNA) where: Base-Base interactions energy: -1080.304 where: short stacking energy: -465.748 Base-Backbone interact. energy: -1.526 local terms energy: -496.765099 where: bonds (distance) C4'-P energy: -92.111 bonds (distance) P-C4' energy: -88.488 flat angles C4'-P-C4' energy: -107.776 flat angles P-C4'-P energy: -76.729 tors. eta vs tors. theta energy: -131.661 Dist. restrs. and SS energy: 9.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 751 Temperature: 1.150000 Total energy: -1567.155579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.155579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.724728 (E_RNA) where: Base-Base interactions energy: -1116.688 where: short stacking energy: -422.762 Base-Backbone interact. energy: 0.341 local terms energy: -457.378245 where: bonds (distance) C4'-P energy: -83.208 bonds (distance) P-C4' energy: -93.873 flat angles C4'-P-C4' energy: -89.549 flat angles P-C4'-P energy: -60.894 tors. eta vs tors. theta energy: -129.853 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 751 Temperature: 1.200000 Total energy: -1455.482501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.482501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.796358 (E_RNA) where: Base-Base interactions energy: -1033.636 where: short stacking energy: -414.363 Base-Backbone interact. energy: 6.950 local terms energy: -432.110067 where: bonds (distance) C4'-P energy: -96.689 bonds (distance) P-C4' energy: -82.457 flat angles C4'-P-C4' energy: -94.679 flat angles P-C4'-P energy: -56.349 tors. eta vs tors. theta energy: -101.936 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 751 Temperature: 1.250000 Total energy: -1327.035900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.035900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.476939 (E_RNA) where: Base-Base interactions energy: -930.701 where: short stacking energy: -385.664 Base-Backbone interact. energy: 0.557 local terms energy: -400.333451 where: bonds (distance) C4'-P energy: -74.885 bonds (distance) P-C4' energy: -93.161 flat angles C4'-P-C4' energy: -99.520 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -89.866 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 751 Temperature: 1.300000 Total energy: -1320.436313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.436313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.357267 (E_RNA) where: Base-Base interactions energy: -906.185 where: short stacking energy: -379.984 Base-Backbone interact. energy: -1.610 local terms energy: -422.562799 where: bonds (distance) C4'-P energy: -84.000 bonds (distance) P-C4' energy: -98.014 flat angles C4'-P-C4' energy: -88.165 flat angles P-C4'-P energy: -59.333 tors. eta vs tors. theta energy: -93.051 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 751 Temperature: 1.350000 Total energy: -1196.030184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.030184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.704717 (E_RNA) where: Base-Base interactions energy: -824.303 where: short stacking energy: -330.592 Base-Backbone interact. energy: -2.060 local terms energy: -380.341436 where: bonds (distance) C4'-P energy: -83.648 bonds (distance) P-C4' energy: -84.068 flat angles C4'-P-C4' energy: -88.593 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -80.912 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 752 Temperature: 0.900000 Total energy: -1863.810977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.810977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.953756 (E_RNA) where: Base-Base interactions energy: -1286.753 where: short stacking energy: -541.441 Base-Backbone interact. energy: -4.227 local terms energy: -574.973255 where: bonds (distance) C4'-P energy: -98.222 bonds (distance) P-C4' energy: -110.515 flat angles C4'-P-C4' energy: -126.557 flat angles P-C4'-P energy: -74.147 tors. eta vs tors. theta energy: -165.532 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 752 Temperature: 0.950000 Total energy: -1864.793843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.793843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.925256 (E_RNA) where: Base-Base interactions energy: -1281.324 where: short stacking energy: -549.803 Base-Backbone interact. energy: 0.215 local terms energy: -590.816556 where: bonds (distance) C4'-P energy: -99.852 bonds (distance) P-C4' energy: -110.972 flat angles C4'-P-C4' energy: -123.917 flat angles P-C4'-P energy: -87.946 tors. eta vs tors. theta energy: -168.130 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 752 Temperature: 1.000000 Total energy: -1732.738897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.738897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.312331 (E_RNA) where: Base-Base interactions energy: -1211.589 where: short stacking energy: -485.909 Base-Backbone interact. energy: -0.346 local terms energy: -523.377737 where: bonds (distance) C4'-P energy: -97.680 bonds (distance) P-C4' energy: -96.223 flat angles C4'-P-C4' energy: -119.324 flat angles P-C4'-P energy: -73.028 tors. eta vs tors. theta energy: -137.122 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 752 Temperature: 1.050000 Total energy: -1698.665137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.665137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.442549 (E_RNA) where: Base-Base interactions energy: -1198.818 where: short stacking energy: -511.661 Base-Backbone interact. energy: -3.680 local terms energy: -497.945415 where: bonds (distance) C4'-P energy: -90.073 bonds (distance) P-C4' energy: -81.322 flat angles C4'-P-C4' energy: -104.315 flat angles P-C4'-P energy: -70.817 tors. eta vs tors. theta energy: -151.418 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 752 Temperature: 1.100000 Total energy: -1587.055089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.055089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.500572 (E_RNA) where: Base-Base interactions energy: -1116.625 where: short stacking energy: -457.048 Base-Backbone interact. energy: 1.748 local terms energy: -478.623758 where: bonds (distance) C4'-P energy: -89.474 bonds (distance) P-C4' energy: -102.324 flat angles C4'-P-C4' energy: -95.747 flat angles P-C4'-P energy: -59.747 tors. eta vs tors. theta energy: -131.331 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 752 Temperature: 1.150000 Total energy: -1501.911591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.911591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.999760 (E_RNA) where: Base-Base interactions energy: -1039.761 where: short stacking energy: -440.366 Base-Backbone interact. energy: 0.111 local terms energy: -472.349807 where: bonds (distance) C4'-P energy: -84.655 bonds (distance) P-C4' energy: -93.154 flat angles C4'-P-C4' energy: -111.992 flat angles P-C4'-P energy: -66.965 tors. eta vs tors. theta energy: -115.583 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 752 Temperature: 1.200000 Total energy: -1451.423213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.423213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.454628 (E_RNA) where: Base-Base interactions energy: -1027.060 where: short stacking energy: -428.691 Base-Backbone interact. energy: -0.597 local terms energy: -425.797807 where: bonds (distance) C4'-P energy: -80.747 bonds (distance) P-C4' energy: -70.800 flat angles C4'-P-C4' energy: -93.696 flat angles P-C4'-P energy: -66.718 tors. eta vs tors. theta energy: -113.837 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 752 Temperature: 1.250000 Total energy: -1334.823420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.823420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.595644 (E_RNA) where: Base-Base interactions energy: -945.775 where: short stacking energy: -392.914 Base-Backbone interact. energy: -0.487 local terms energy: -394.333791 where: bonds (distance) C4'-P energy: -71.582 bonds (distance) P-C4' energy: -86.620 flat angles C4'-P-C4' energy: -86.869 flat angles P-C4'-P energy: -50.887 tors. eta vs tors. theta energy: -98.376 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 752 Temperature: 1.300000 Total energy: -1279.021067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.021067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.244533 (E_RNA) where: Base-Base interactions energy: -865.869 where: short stacking energy: -339.526 Base-Backbone interact. energy: -2.683 local terms energy: -416.692373 where: bonds (distance) C4'-P energy: -102.596 bonds (distance) P-C4' energy: -79.737 flat angles C4'-P-C4' energy: -90.276 flat angles P-C4'-P energy: -62.471 tors. eta vs tors. theta energy: -81.614 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 752 Temperature: 1.350000 Total energy: -1255.718869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.718869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.747423 (E_RNA) where: Base-Base interactions energy: -859.143 where: short stacking energy: -337.548 Base-Backbone interact. energy: -1.503 local terms energy: -406.101358 where: bonds (distance) C4'-P energy: -78.758 bonds (distance) P-C4' energy: -87.599 flat angles C4'-P-C4' energy: -92.043 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -95.480 Dist. restrs. and SS energy: 11.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 753 Temperature: 0.900000 Total energy: -1842.961049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.961049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.293796 (E_RNA) where: Base-Base interactions energy: -1299.811 where: short stacking energy: -555.058 Base-Backbone interact. energy: -2.241 local terms energy: -542.241257 where: bonds (distance) C4'-P energy: -78.536 bonds (distance) P-C4' energy: -100.739 flat angles C4'-P-C4' energy: -120.221 flat angles P-C4'-P energy: -77.753 tors. eta vs tors. theta energy: -164.993 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 753 Temperature: 0.950000 Total energy: -1827.619788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.619788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.922038 (E_RNA) where: Base-Base interactions energy: -1274.071 where: short stacking energy: -532.992 Base-Backbone interact. energy: -0.466 local terms energy: -559.384569 where: bonds (distance) C4'-P energy: -97.316 bonds (distance) P-C4' energy: -107.842 flat angles C4'-P-C4' energy: -115.647 flat angles P-C4'-P energy: -73.506 tors. eta vs tors. theta energy: -165.074 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 753 Temperature: 1.000000 Total energy: -1755.021848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.021848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.870417 (E_RNA) where: Base-Base interactions energy: -1218.843 where: short stacking energy: -493.104 Base-Backbone interact. energy: 2.550 local terms energy: -540.577747 where: bonds (distance) C4'-P energy: -99.486 bonds (distance) P-C4' energy: -104.777 flat angles C4'-P-C4' energy: -116.296 flat angles P-C4'-P energy: -81.498 tors. eta vs tors. theta energy: -138.522 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 753 Temperature: 1.050000 Total energy: -1739.744172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.744172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.555281 (E_RNA) where: Base-Base interactions energy: -1221.667 where: short stacking energy: -522.617 Base-Backbone interact. energy: -2.551 local terms energy: -516.337066 where: bonds (distance) C4'-P energy: -99.101 bonds (distance) P-C4' energy: -84.127 flat angles C4'-P-C4' energy: -102.862 flat angles P-C4'-P energy: -77.146 tors. eta vs tors. theta energy: -153.101 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 753 Temperature: 1.100000 Total energy: -1613.845841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.845841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.780417 (E_RNA) where: Base-Base interactions energy: -1107.010 where: short stacking energy: -455.150 Base-Backbone interact. energy: -1.780 local terms energy: -510.990384 where: bonds (distance) C4'-P energy: -100.919 bonds (distance) P-C4' energy: -99.023 flat angles C4'-P-C4' energy: -108.195 flat angles P-C4'-P energy: -69.499 tors. eta vs tors. theta energy: -133.353 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 753 Temperature: 1.150000 Total energy: -1516.802945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.802945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.491741 (E_RNA) where: Base-Base interactions energy: -1041.259 where: short stacking energy: -431.392 Base-Backbone interact. energy: -3.338 local terms energy: -480.895077 where: bonds (distance) C4'-P energy: -81.755 bonds (distance) P-C4' energy: -101.988 flat angles C4'-P-C4' energy: -103.544 flat angles P-C4'-P energy: -77.009 tors. eta vs tors. theta energy: -116.599 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 753 Temperature: 1.200000 Total energy: -1453.074475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.074475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.399025 (E_RNA) where: Base-Base interactions energy: -1005.967 where: short stacking energy: -415.353 Base-Backbone interact. energy: -2.832 local terms energy: -445.600410 where: bonds (distance) C4'-P energy: -66.089 bonds (distance) P-C4' energy: -88.903 flat angles C4'-P-C4' energy: -103.959 flat angles P-C4'-P energy: -59.344 tors. eta vs tors. theta energy: -127.307 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 753 Temperature: 1.250000 Total energy: -1332.527745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.527745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.353213 (E_RNA) where: Base-Base interactions energy: -915.054 where: short stacking energy: -379.601 Base-Backbone interact. energy: 0.980 local terms energy: -426.279715 where: bonds (distance) C4'-P energy: -81.901 bonds (distance) P-C4' energy: -83.000 flat angles C4'-P-C4' energy: -96.974 flat angles P-C4'-P energy: -56.143 tors. eta vs tors. theta energy: -108.263 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 753 Temperature: 1.300000 Total energy: -1362.072907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.072907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.924132 (E_RNA) where: Base-Base interactions energy: -938.882 where: short stacking energy: -371.839 Base-Backbone interact. energy: 0.238 local terms energy: -426.280146 where: bonds (distance) C4'-P energy: -86.508 bonds (distance) P-C4' energy: -81.256 flat angles C4'-P-C4' energy: -103.970 flat angles P-C4'-P energy: -59.068 tors. eta vs tors. theta energy: -95.478 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 753 Temperature: 1.350000 Total energy: -1236.193424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.193424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.200569 (E_RNA) where: Base-Base interactions energy: -839.458 where: short stacking energy: -350.227 Base-Backbone interact. energy: 4.658 local terms energy: -406.400687 where: bonds (distance) C4'-P energy: -80.859 bonds (distance) P-C4' energy: -87.733 flat angles C4'-P-C4' energy: -93.639 flat angles P-C4'-P energy: -61.195 tors. eta vs tors. theta energy: -82.975 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 754 Temperature: 0.900000 Total energy: -1860.237172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.237172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.445472 (E_RNA) where: Base-Base interactions energy: -1261.981 where: short stacking energy: -553.667 Base-Backbone interact. energy: -1.099 local terms energy: -598.365682 where: bonds (distance) C4'-P energy: -99.526 bonds (distance) P-C4' energy: -118.884 flat angles C4'-P-C4' energy: -124.341 flat angles P-C4'-P energy: -89.503 tors. eta vs tors. theta energy: -166.112 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 754 Temperature: 0.950000 Total energy: -1839.367812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.367812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.561644 (E_RNA) where: Base-Base interactions energy: -1284.038 where: short stacking energy: -538.910 Base-Backbone interact. energy: -0.046 local terms energy: -561.477762 where: bonds (distance) C4'-P energy: -107.207 bonds (distance) P-C4' energy: -97.204 flat angles C4'-P-C4' energy: -117.528 flat angles P-C4'-P energy: -75.076 tors. eta vs tors. theta energy: -164.463 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 754 Temperature: 1.000000 Total energy: -1745.678730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.678730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.988977 (E_RNA) where: Base-Base interactions energy: -1205.795 where: short stacking energy: -519.750 Base-Backbone interact. energy: -1.640 local terms energy: -539.553821 where: bonds (distance) C4'-P energy: -89.856 bonds (distance) P-C4' energy: -99.299 flat angles C4'-P-C4' energy: -121.297 flat angles P-C4'-P energy: -72.162 tors. eta vs tors. theta energy: -156.939 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 754 Temperature: 1.050000 Total energy: -1681.350513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.350513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.634710 (E_RNA) where: Base-Base interactions energy: -1169.557 where: short stacking energy: -497.493 Base-Backbone interact. energy: -3.732 local terms energy: -514.346153 where: bonds (distance) C4'-P energy: -82.947 bonds (distance) P-C4' energy: -93.996 flat angles C4'-P-C4' energy: -113.213 flat angles P-C4'-P energy: -73.791 tors. eta vs tors. theta energy: -150.398 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 754 Temperature: 1.100000 Total energy: -1618.385357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.385357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.714864 (E_RNA) where: Base-Base interactions energy: -1130.406 where: short stacking energy: -471.255 Base-Backbone interact. energy: -0.092 local terms energy: -493.216799 where: bonds (distance) C4'-P energy: -97.121 bonds (distance) P-C4' energy: -89.566 flat angles C4'-P-C4' energy: -105.529 flat angles P-C4'-P energy: -73.866 tors. eta vs tors. theta energy: -127.135 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 754 Temperature: 1.150000 Total energy: -1535.464389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.464389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.572829 (E_RNA) where: Base-Base interactions energy: -1037.250 where: short stacking energy: -441.011 Base-Backbone interact. energy: -0.408 local terms energy: -507.914907 where: bonds (distance) C4'-P energy: -100.112 bonds (distance) P-C4' energy: -98.114 flat angles C4'-P-C4' energy: -112.786 flat angles P-C4'-P energy: -65.775 tors. eta vs tors. theta energy: -131.128 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 754 Temperature: 1.200000 Total energy: -1475.020970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.020970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.627637 (E_RNA) where: Base-Base interactions energy: -1015.471 where: short stacking energy: -420.033 Base-Backbone interact. energy: -3.455 local terms energy: -459.700742 where: bonds (distance) C4'-P energy: -94.930 bonds (distance) P-C4' energy: -85.242 flat angles C4'-P-C4' energy: -98.517 flat angles P-C4'-P energy: -66.927 tors. eta vs tors. theta energy: -114.086 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 754 Temperature: 1.250000 Total energy: -1315.926898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.926898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.686258 (E_RNA) where: Base-Base interactions energy: -889.470 where: short stacking energy: -375.182 Base-Backbone interact. energy: -2.543 local terms energy: -434.672919 where: bonds (distance) C4'-P energy: -86.746 bonds (distance) P-C4' energy: -82.132 flat angles C4'-P-C4' energy: -106.217 flat angles P-C4'-P energy: -55.843 tors. eta vs tors. theta energy: -103.735 Dist. restrs. and SS energy: 10.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 754 Temperature: 1.300000 Total energy: -1240.929214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.929214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.916920 (E_RNA) where: Base-Base interactions energy: -878.671 where: short stacking energy: -361.245 Base-Backbone interact. energy: 3.909 local terms energy: -373.154546 where: bonds (distance) C4'-P energy: -79.143 bonds (distance) P-C4' energy: -74.402 flat angles C4'-P-C4' energy: -82.727 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -86.994 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 754 Temperature: 1.350000 Total energy: -1262.807611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.807611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.264234 (E_RNA) where: Base-Base interactions energy: -876.446 where: short stacking energy: -339.132 Base-Backbone interact. energy: -2.225 local terms energy: -391.593217 where: bonds (distance) C4'-P energy: -69.478 bonds (distance) P-C4' energy: -92.026 flat angles C4'-P-C4' energy: -83.110 flat angles P-C4'-P energy: -54.236 tors. eta vs tors. theta energy: -92.743 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 755 Temperature: 0.900000 Total energy: -1874.896013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.896013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.983093 (E_RNA) where: Base-Base interactions energy: -1290.489 where: short stacking energy: -544.493 Base-Backbone interact. energy: -1.262 local terms energy: -584.232490 where: bonds (distance) C4'-P energy: -101.263 bonds (distance) P-C4' energy: -99.057 flat angles C4'-P-C4' energy: -129.841 flat angles P-C4'-P energy: -87.122 tors. eta vs tors. theta energy: -166.949 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 755 Temperature: 0.950000 Total energy: -1837.748404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.748404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.927432 (E_RNA) where: Base-Base interactions energy: -1277.901 where: short stacking energy: -536.352 Base-Backbone interact. energy: -3.568 local terms energy: -564.458644 where: bonds (distance) C4'-P energy: -91.129 bonds (distance) P-C4' energy: -110.112 flat angles C4'-P-C4' energy: -115.509 flat angles P-C4'-P energy: -82.327 tors. eta vs tors. theta energy: -165.381 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 755 Temperature: 1.000000 Total energy: -1748.520355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.520355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.494499 (E_RNA) where: Base-Base interactions energy: -1215.256 where: short stacking energy: -517.617 Base-Backbone interact. energy: -3.062 local terms energy: -532.176832 where: bonds (distance) C4'-P energy: -98.048 bonds (distance) P-C4' energy: -98.984 flat angles C4'-P-C4' energy: -106.348 flat angles P-C4'-P energy: -75.899 tors. eta vs tors. theta energy: -152.897 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 755 Temperature: 1.050000 Total energy: -1673.763959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.763959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.118555 (E_RNA) where: Base-Base interactions energy: -1163.091 where: short stacking energy: -508.355 Base-Backbone interact. energy: 2.661 local terms energy: -514.688620 where: bonds (distance) C4'-P energy: -96.288 bonds (distance) P-C4' energy: -91.279 flat angles C4'-P-C4' energy: -112.005 flat angles P-C4'-P energy: -58.847 tors. eta vs tors. theta energy: -156.270 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 755 Temperature: 1.100000 Total energy: -1600.462602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.462602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.415485 (E_RNA) where: Base-Base interactions energy: -1136.275 where: short stacking energy: -479.813 Base-Backbone interact. energy: 0.166 local terms energy: -468.306185 where: bonds (distance) C4'-P energy: -97.741 bonds (distance) P-C4' energy: -79.869 flat angles C4'-P-C4' energy: -102.342 flat angles P-C4'-P energy: -65.555 tors. eta vs tors. theta energy: -122.799 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 755 Temperature: 1.150000 Total energy: -1509.584107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.584107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.151387 (E_RNA) where: Base-Base interactions energy: -1043.840 where: short stacking energy: -447.354 Base-Backbone interact. energy: 1.412 local terms energy: -472.722699 where: bonds (distance) C4'-P energy: -82.122 bonds (distance) P-C4' energy: -87.377 flat angles C4'-P-C4' energy: -102.742 flat angles P-C4'-P energy: -62.160 tors. eta vs tors. theta energy: -138.321 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 755 Temperature: 1.200000 Total energy: -1472.243689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.243689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.413789 (E_RNA) where: Base-Base interactions energy: -1009.236 where: short stacking energy: -431.292 Base-Backbone interact. energy: 1.565 local terms energy: -466.743637 where: bonds (distance) C4'-P energy: -79.212 bonds (distance) P-C4' energy: -89.433 flat angles C4'-P-C4' energy: -99.982 flat angles P-C4'-P energy: -64.486 tors. eta vs tors. theta energy: -133.630 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 755 Temperature: 1.250000 Total energy: -1315.966091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.966091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.508725 (E_RNA) where: Base-Base interactions energy: -899.539 where: short stacking energy: -378.920 Base-Backbone interact. energy: -1.544 local terms energy: -427.425630 where: bonds (distance) C4'-P energy: -65.623 bonds (distance) P-C4' energy: -93.312 flat angles C4'-P-C4' energy: -111.538 flat angles P-C4'-P energy: -60.577 tors. eta vs tors. theta energy: -96.375 Dist. restrs. and SS energy: 12.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 755 Temperature: 1.300000 Total energy: -1218.361467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.361467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.087508 (E_RNA) where: Base-Base interactions energy: -872.072 where: short stacking energy: -318.303 Base-Backbone interact. energy: -1.073 local terms energy: -353.942937 where: bonds (distance) C4'-P energy: -78.403 bonds (distance) P-C4' energy: -79.957 flat angles C4'-P-C4' energy: -82.215 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 755 Temperature: 1.350000 Total energy: -1256.268722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.268722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.604892 (E_RNA) where: Base-Base interactions energy: -865.336 where: short stacking energy: -344.485 Base-Backbone interact. energy: -2.482 local terms energy: -392.787004 where: bonds (distance) C4'-P energy: -98.445 bonds (distance) P-C4' energy: -75.373 flat angles C4'-P-C4' energy: -87.699 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -93.027 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 756 Temperature: 0.900000 Total energy: -1887.469622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.469622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.368253 (E_RNA) where: Base-Base interactions energy: -1306.991 where: short stacking energy: -556.246 Base-Backbone interact. energy: -2.733 local terms energy: -578.644366 where: bonds (distance) C4'-P energy: -101.589 bonds (distance) P-C4' energy: -113.649 flat angles C4'-P-C4' energy: -122.947 flat angles P-C4'-P energy: -85.014 tors. eta vs tors. theta energy: -155.445 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 756 Temperature: 0.950000 Total energy: -1853.679274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.679274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.370113 (E_RNA) where: Base-Base interactions energy: -1314.490 where: short stacking energy: -559.578 Base-Backbone interact. energy: 1.682 local terms energy: -549.562778 where: bonds (distance) C4'-P energy: -93.727 bonds (distance) P-C4' energy: -84.188 flat angles C4'-P-C4' energy: -120.804 flat angles P-C4'-P energy: -89.429 tors. eta vs tors. theta energy: -161.415 Dist. restrs. and SS energy: 8.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 756 Temperature: 1.000000 Total energy: -1720.543144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.543144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.371782 (E_RNA) where: Base-Base interactions energy: -1210.225 where: short stacking energy: -507.398 Base-Backbone interact. energy: 0.289 local terms energy: -512.435588 where: bonds (distance) C4'-P energy: -95.115 bonds (distance) P-C4' energy: -94.181 flat angles C4'-P-C4' energy: -93.987 flat angles P-C4'-P energy: -83.391 tors. eta vs tors. theta energy: -145.761 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 756 Temperature: 1.050000 Total energy: -1671.196727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.196727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.634376 (E_RNA) where: Base-Base interactions energy: -1173.409 where: short stacking energy: -490.501 Base-Backbone interact. energy: 1.517 local terms energy: -501.742551 where: bonds (distance) C4'-P energy: -93.359 bonds (distance) P-C4' energy: -86.782 flat angles C4'-P-C4' energy: -111.785 flat angles P-C4'-P energy: -69.845 tors. eta vs tors. theta energy: -139.971 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 756 Temperature: 1.100000 Total energy: -1591.455517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.455517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.293618 (E_RNA) where: Base-Base interactions energy: -1096.235 where: short stacking energy: -458.495 Base-Backbone interact. energy: 1.538 local terms energy: -503.596315 where: bonds (distance) C4'-P energy: -109.249 bonds (distance) P-C4' energy: -88.878 flat angles C4'-P-C4' energy: -107.255 flat angles P-C4'-P energy: -69.874 tors. eta vs tors. theta energy: -128.341 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 756 Temperature: 1.150000 Total energy: -1513.962623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.962623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.883843 (E_RNA) where: Base-Base interactions energy: -1054.433 where: short stacking energy: -437.158 Base-Backbone interact. energy: -0.379 local terms energy: -467.071940 where: bonds (distance) C4'-P energy: -81.879 bonds (distance) P-C4' energy: -98.118 flat angles C4'-P-C4' energy: -106.993 flat angles P-C4'-P energy: -54.387 tors. eta vs tors. theta energy: -125.695 Dist. restrs. and SS energy: 7.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 756 Temperature: 1.200000 Total energy: -1463.350075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.350075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.907313 (E_RNA) where: Base-Base interactions energy: -985.293 where: short stacking energy: -410.069 Base-Backbone interact. energy: -2.287 local terms energy: -477.327264 where: bonds (distance) C4'-P energy: -91.251 bonds (distance) P-C4' energy: -88.637 flat angles C4'-P-C4' energy: -96.704 flat angles P-C4'-P energy: -69.253 tors. eta vs tors. theta energy: -131.482 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 756 Temperature: 1.250000 Total energy: -1324.166434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.166434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.800720 (E_RNA) where: Base-Base interactions energy: -921.451 where: short stacking energy: -364.630 Base-Backbone interact. energy: -2.029 local terms energy: -411.321639 where: bonds (distance) C4'-P energy: -70.944 bonds (distance) P-C4' energy: -82.072 flat angles C4'-P-C4' energy: -96.006 flat angles P-C4'-P energy: -60.622 tors. eta vs tors. theta energy: -101.677 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 756 Temperature: 1.300000 Total energy: -1309.371400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.371400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.824228 (E_RNA) where: Base-Base interactions energy: -912.085 where: short stacking energy: -357.224 Base-Backbone interact. energy: -3.134 local terms energy: -405.604865 where: bonds (distance) C4'-P energy: -73.907 bonds (distance) P-C4' energy: -86.646 flat angles C4'-P-C4' energy: -98.613 flat angles P-C4'-P energy: -60.706 tors. eta vs tors. theta energy: -85.733 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 756 Temperature: 1.350000 Total energy: -1212.764158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.764158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.383914 (E_RNA) where: Base-Base interactions energy: -857.221 where: short stacking energy: -360.150 Base-Backbone interact. energy: -1.125 local terms energy: -364.037802 where: bonds (distance) C4'-P energy: -64.648 bonds (distance) P-C4' energy: -75.563 flat angles C4'-P-C4' energy: -83.548 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -98.365 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 757 Temperature: 0.900000 Total energy: -1854.402892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.402892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.576085 (E_RNA) where: Base-Base interactions energy: -1282.317 where: short stacking energy: -542.731 Base-Backbone interact. energy: 6.722 local terms energy: -579.981705 where: bonds (distance) C4'-P energy: -103.283 bonds (distance) P-C4' energy: -120.988 flat angles C4'-P-C4' energy: -119.356 flat angles P-C4'-P energy: -75.837 tors. eta vs tors. theta energy: -160.518 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 757 Temperature: 0.950000 Total energy: -1884.676924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.676924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.469523 (E_RNA) where: Base-Base interactions energy: -1324.248 where: short stacking energy: -565.247 Base-Backbone interact. energy: -2.113 local terms energy: -566.108786 where: bonds (distance) C4'-P energy: -92.059 bonds (distance) P-C4' energy: -102.893 flat angles C4'-P-C4' energy: -121.773 flat angles P-C4'-P energy: -76.575 tors. eta vs tors. theta energy: -172.809 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 757 Temperature: 1.000000 Total energy: -1723.951510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.951510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.268952 (E_RNA) where: Base-Base interactions energy: -1205.367 where: short stacking energy: -497.266 Base-Backbone interact. energy: -1.089 local terms energy: -518.813580 where: bonds (distance) C4'-P energy: -100.606 bonds (distance) P-C4' energy: -83.436 flat angles C4'-P-C4' energy: -118.172 flat angles P-C4'-P energy: -70.333 tors. eta vs tors. theta energy: -146.267 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 757 Temperature: 1.050000 Total energy: -1718.851581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.851581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.773002 (E_RNA) where: Base-Base interactions energy: -1194.896 where: short stacking energy: -500.889 Base-Backbone interact. energy: 2.732 local terms energy: -527.609130 where: bonds (distance) C4'-P energy: -85.857 bonds (distance) P-C4' energy: -96.876 flat angles C4'-P-C4' energy: -112.938 flat angles P-C4'-P energy: -74.714 tors. eta vs tors. theta energy: -157.224 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 757 Temperature: 1.100000 Total energy: -1606.577118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.577118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.950976 (E_RNA) where: Base-Base interactions energy: -1114.003 where: short stacking energy: -467.370 Base-Backbone interact. energy: -1.285 local terms energy: -497.662925 where: bonds (distance) C4'-P energy: -95.889 bonds (distance) P-C4' energy: -82.913 flat angles C4'-P-C4' energy: -113.623 flat angles P-C4'-P energy: -72.252 tors. eta vs tors. theta energy: -132.987 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 757 Temperature: 1.150000 Total energy: -1518.945625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.945625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.286831 (E_RNA) where: Base-Base interactions energy: -1057.441 where: short stacking energy: -426.492 Base-Backbone interact. energy: 0.202 local terms energy: -468.047591 where: bonds (distance) C4'-P energy: -92.153 bonds (distance) P-C4' energy: -101.021 flat angles C4'-P-C4' energy: -98.374 flat angles P-C4'-P energy: -51.634 tors. eta vs tors. theta energy: -124.865 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 757 Temperature: 1.200000 Total energy: -1481.274675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.274675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.263123 (E_RNA) where: Base-Base interactions energy: -1026.469 where: short stacking energy: -448.470 Base-Backbone interact. energy: -2.378 local terms energy: -454.416424 where: bonds (distance) C4'-P energy: -82.504 bonds (distance) P-C4' energy: -79.153 flat angles C4'-P-C4' energy: -100.304 flat angles P-C4'-P energy: -64.246 tors. eta vs tors. theta energy: -128.209 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 757 Temperature: 1.250000 Total energy: -1334.773335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.773335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.897085 (E_RNA) where: Base-Base interactions energy: -925.929 where: short stacking energy: -361.034 Base-Backbone interact. energy: 2.571 local terms energy: -416.539192 where: bonds (distance) C4'-P energy: -87.732 bonds (distance) P-C4' energy: -87.689 flat angles C4'-P-C4' energy: -97.234 flat angles P-C4'-P energy: -54.269 tors. eta vs tors. theta energy: -89.615 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 757 Temperature: 1.300000 Total energy: -1297.556416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.556416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.717597 (E_RNA) where: Base-Base interactions energy: -904.990 where: short stacking energy: -376.693 Base-Backbone interact. energy: 1.925 local terms energy: -407.653064 where: bonds (distance) C4'-P energy: -89.513 bonds (distance) P-C4' energy: -75.610 flat angles C4'-P-C4' energy: -87.555 flat angles P-C4'-P energy: -52.931 tors. eta vs tors. theta energy: -102.045 Dist. restrs. and SS energy: 13.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 757 Temperature: 1.350000 Total energy: -1153.007984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.007984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.362521 (E_RNA) where: Base-Base interactions energy: -803.910 where: short stacking energy: -333.592 Base-Backbone interact. energy: 0.520 local terms energy: -362.972075 where: bonds (distance) C4'-P energy: -69.273 bonds (distance) P-C4' energy: -74.308 flat angles C4'-P-C4' energy: -96.537 flat angles P-C4'-P energy: -53.577 tors. eta vs tors. theta energy: -69.278 Dist. restrs. and SS energy: 13.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 758 Temperature: 0.900000 Total energy: -1882.979513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.979513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.673403 (E_RNA) where: Base-Base interactions energy: -1311.950 where: short stacking energy: -559.455 Base-Backbone interact. energy: 1.118 local terms energy: -573.841607 where: bonds (distance) C4'-P energy: -104.374 bonds (distance) P-C4' energy: -101.854 flat angles C4'-P-C4' energy: -111.367 flat angles P-C4'-P energy: -84.534 tors. eta vs tors. theta energy: -171.713 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 758 Temperature: 0.950000 Total energy: -1882.870289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.870289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.901674 (E_RNA) where: Base-Base interactions energy: -1319.801 where: short stacking energy: -558.456 Base-Backbone interact. energy: -1.696 local terms energy: -568.405285 where: bonds (distance) C4'-P energy: -93.898 bonds (distance) P-C4' energy: -107.863 flat angles C4'-P-C4' energy: -114.517 flat angles P-C4'-P energy: -82.732 tors. eta vs tors. theta energy: -169.395 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 758 Temperature: 1.000000 Total energy: -1742.697154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.697154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.930758 (E_RNA) where: Base-Base interactions energy: -1217.153 where: short stacking energy: -494.466 Base-Backbone interact. energy: 0.535 local terms energy: -529.312163 where: bonds (distance) C4'-P energy: -95.302 bonds (distance) P-C4' energy: -101.859 flat angles C4'-P-C4' energy: -116.762 flat angles P-C4'-P energy: -65.879 tors. eta vs tors. theta energy: -149.510 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 758 Temperature: 1.050000 Total energy: -1704.566282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.566282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.197510 (E_RNA) where: Base-Base interactions energy: -1198.619 where: short stacking energy: -502.223 Base-Backbone interact. energy: -2.917 local terms energy: -503.661018 where: bonds (distance) C4'-P energy: -85.827 bonds (distance) P-C4' energy: -90.344 flat angles C4'-P-C4' energy: -108.656 flat angles P-C4'-P energy: -65.647 tors. eta vs tors. theta energy: -153.186 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 758 Temperature: 1.100000 Total energy: -1584.084713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.084713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.243631 (E_RNA) where: Base-Base interactions energy: -1102.753 where: short stacking energy: -470.915 Base-Backbone interact. energy: -2.969 local terms energy: -484.521359 where: bonds (distance) C4'-P energy: -71.372 bonds (distance) P-C4' energy: -94.347 flat angles C4'-P-C4' energy: -115.481 flat angles P-C4'-P energy: -65.049 tors. eta vs tors. theta energy: -138.272 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 758 Temperature: 1.150000 Total energy: -1528.669597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.669597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.395147 (E_RNA) where: Base-Base interactions energy: -1063.905 where: short stacking energy: -457.896 Base-Backbone interact. energy: 2.725 local terms energy: -474.214641 where: bonds (distance) C4'-P energy: -85.502 bonds (distance) P-C4' energy: -74.123 flat angles C4'-P-C4' energy: -107.076 flat angles P-C4'-P energy: -70.080 tors. eta vs tors. theta energy: -137.434 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 758 Temperature: 1.200000 Total energy: -1454.758670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.758670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.876432 (E_RNA) where: Base-Base interactions energy: -1013.774 where: short stacking energy: -399.213 Base-Backbone interact. energy: -0.982 local terms energy: -441.120833 where: bonds (distance) C4'-P energy: -82.702 bonds (distance) P-C4' energy: -75.622 flat angles C4'-P-C4' energy: -108.138 flat angles P-C4'-P energy: -65.598 tors. eta vs tors. theta energy: -109.061 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 758 Temperature: 1.250000 Total energy: -1368.438195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.438195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.258658 (E_RNA) where: Base-Base interactions energy: -969.095 where: short stacking energy: -370.729 Base-Backbone interact. energy: 0.657 local terms energy: -404.820785 where: bonds (distance) C4'-P energy: -72.163 bonds (distance) P-C4' energy: -103.760 flat angles C4'-P-C4' energy: -80.268 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -95.243 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 758 Temperature: 1.300000 Total energy: -1353.879024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.879024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.346754 (E_RNA) where: Base-Base interactions energy: -932.001 where: short stacking energy: -395.882 Base-Backbone interact. energy: 1.598 local terms energy: -430.943920 where: bonds (distance) C4'-P energy: -81.967 bonds (distance) P-C4' energy: -92.155 flat angles C4'-P-C4' energy: -111.086 flat angles P-C4'-P energy: -50.949 tors. eta vs tors. theta energy: -94.787 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 758 Temperature: 1.350000 Total energy: -1143.011222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.011222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.480302 (E_RNA) where: Base-Base interactions energy: -790.221 where: short stacking energy: -317.797 Base-Backbone interact. energy: -2.676 local terms energy: -360.582786 where: bonds (distance) C4'-P energy: -74.712 bonds (distance) P-C4' energy: -94.845 flat angles C4'-P-C4' energy: -85.461 flat angles P-C4'-P energy: -42.682 tors. eta vs tors. theta energy: -62.883 Dist. restrs. and SS energy: 10.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 759 Temperature: 0.900000 Total energy: -1879.676738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.676738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.711724 (E_RNA) where: Base-Base interactions energy: -1291.866 where: short stacking energy: -552.075 Base-Backbone interact. energy: -0.920 local terms energy: -588.926070 where: bonds (distance) C4'-P energy: -103.014 bonds (distance) P-C4' energy: -103.431 flat angles C4'-P-C4' energy: -126.190 flat angles P-C4'-P energy: -90.391 tors. eta vs tors. theta energy: -165.901 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 759 Temperature: 0.950000 Total energy: -1876.805216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.805216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.721531 (E_RNA) where: Base-Base interactions energy: -1303.467 where: short stacking energy: -570.772 Base-Backbone interact. energy: -2.943 local terms energy: -577.311795 where: bonds (distance) C4'-P energy: -99.514 bonds (distance) P-C4' energy: -101.801 flat angles C4'-P-C4' energy: -124.576 flat angles P-C4'-P energy: -74.514 tors. eta vs tors. theta energy: -176.906 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 759 Temperature: 1.000000 Total energy: -1721.226621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.226621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.899087 (E_RNA) where: Base-Base interactions energy: -1180.481 where: short stacking energy: -512.043 Base-Backbone interact. energy: 2.797 local terms energy: -548.214802 where: bonds (distance) C4'-P energy: -89.347 bonds (distance) P-C4' energy: -113.287 flat angles C4'-P-C4' energy: -114.109 flat angles P-C4'-P energy: -78.727 tors. eta vs tors. theta energy: -152.744 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 759 Temperature: 1.050000 Total energy: -1706.901847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.901847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.803680 (E_RNA) where: Base-Base interactions energy: -1186.820 where: short stacking energy: -499.644 Base-Backbone interact. energy: -0.560 local terms energy: -520.423561 where: bonds (distance) C4'-P energy: -100.909 bonds (distance) P-C4' energy: -96.874 flat angles C4'-P-C4' energy: -107.439 flat angles P-C4'-P energy: -70.007 tors. eta vs tors. theta energy: -145.194 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 759 Temperature: 1.100000 Total energy: -1566.599132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.599132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.065474 (E_RNA) where: Base-Base interactions energy: -1089.231 where: short stacking energy: -448.244 Base-Backbone interact. energy: 2.665 local terms energy: -488.498556 where: bonds (distance) C4'-P energy: -86.134 bonds (distance) P-C4' energy: -106.236 flat angles C4'-P-C4' energy: -110.931 flat angles P-C4'-P energy: -57.589 tors. eta vs tors. theta energy: -127.608 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 759 Temperature: 1.150000 Total energy: -1563.300106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.300106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.961057 (E_RNA) where: Base-Base interactions energy: -1089.567 where: short stacking energy: -443.806 Base-Backbone interact. energy: -0.355 local terms energy: -480.038829 where: bonds (distance) C4'-P energy: -89.869 bonds (distance) P-C4' energy: -91.045 flat angles C4'-P-C4' energy: -103.090 flat angles P-C4'-P energy: -71.257 tors. eta vs tors. theta energy: -124.778 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 759 Temperature: 1.200000 Total energy: -1461.792025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.792025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.840533 (E_RNA) where: Base-Base interactions energy: -1023.251 where: short stacking energy: -426.825 Base-Backbone interact. energy: -1.003 local terms energy: -439.586868 where: bonds (distance) C4'-P energy: -86.616 bonds (distance) P-C4' energy: -89.783 flat angles C4'-P-C4' energy: -88.548 flat angles P-C4'-P energy: -57.306 tors. eta vs tors. theta energy: -117.334 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 759 Temperature: 1.250000 Total energy: -1339.229544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.229544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.710436 (E_RNA) where: Base-Base interactions energy: -931.309 where: short stacking energy: -375.000 Base-Backbone interact. energy: 7.804 local terms energy: -428.205334 where: bonds (distance) C4'-P energy: -81.820 bonds (distance) P-C4' energy: -92.342 flat angles C4'-P-C4' energy: -96.538 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -107.987 Dist. restrs. and SS energy: 12.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 759 Temperature: 1.300000 Total energy: -1375.819530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.819530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.021241 (E_RNA) where: Base-Base interactions energy: -978.042 where: short stacking energy: -382.988 Base-Backbone interact. energy: -3.494 local terms energy: -398.485784 where: bonds (distance) C4'-P energy: -70.926 bonds (distance) P-C4' energy: -94.753 flat angles C4'-P-C4' energy: -87.842 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -99.530 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 759 Temperature: 1.350000 Total energy: -1153.923987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.923987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.721441 (E_RNA) where: Base-Base interactions energy: -793.504 where: short stacking energy: -308.094 Base-Backbone interact. energy: -2.003 local terms energy: -373.213972 where: bonds (distance) C4'-P energy: -74.327 bonds (distance) P-C4' energy: -82.643 flat angles C4'-P-C4' energy: -84.635 flat angles P-C4'-P energy: -60.439 tors. eta vs tors. theta energy: -71.170 Dist. restrs. and SS energy: 14.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 760 Temperature: 0.900000 Total energy: -1906.524386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.524386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.723544 (E_RNA) where: Base-Base interactions energy: -1342.240 where: short stacking energy: -580.243 Base-Backbone interact. energy: -3.541 local terms energy: -567.943239 where: bonds (distance) C4'-P energy: -83.639 bonds (distance) P-C4' energy: -103.803 flat angles C4'-P-C4' energy: -124.375 flat angles P-C4'-P energy: -82.812 tors. eta vs tors. theta energy: -173.314 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 760 Temperature: 0.950000 Total energy: -1820.696807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.696807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.075627 (E_RNA) where: Base-Base interactions energy: -1278.108 where: short stacking energy: -540.378 Base-Backbone interact. energy: 2.867 local terms energy: -546.834885 where: bonds (distance) C4'-P energy: -97.792 bonds (distance) P-C4' energy: -89.713 flat angles C4'-P-C4' energy: -114.625 flat angles P-C4'-P energy: -78.195 tors. eta vs tors. theta energy: -166.510 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 760 Temperature: 1.000000 Total energy: -1765.240927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.240927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.793065 (E_RNA) where: Base-Base interactions energy: -1201.930 where: short stacking energy: -496.272 Base-Backbone interact. energy: -0.844 local terms energy: -565.018566 where: bonds (distance) C4'-P energy: -94.438 bonds (distance) P-C4' energy: -102.914 flat angles C4'-P-C4' energy: -126.730 flat angles P-C4'-P energy: -82.514 tors. eta vs tors. theta energy: -158.423 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 760 Temperature: 1.050000 Total energy: -1711.612007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.612007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.192750 (E_RNA) where: Base-Base interactions energy: -1185.067 where: short stacking energy: -501.207 Base-Backbone interact. energy: -0.747 local terms energy: -527.379122 where: bonds (distance) C4'-P energy: -101.131 bonds (distance) P-C4' energy: -97.661 flat angles C4'-P-C4' energy: -113.847 flat angles P-C4'-P energy: -62.101 tors. eta vs tors. theta energy: -152.639 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 760 Temperature: 1.100000 Total energy: -1596.805497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.805497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.076510 (E_RNA) where: Base-Base interactions energy: -1118.985 where: short stacking energy: -473.823 Base-Backbone interact. energy: -2.318 local terms energy: -480.772943 where: bonds (distance) C4'-P energy: -87.579 bonds (distance) P-C4' energy: -95.298 flat angles C4'-P-C4' energy: -96.809 flat angles P-C4'-P energy: -59.784 tors. eta vs tors. theta energy: -141.303 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 760 Temperature: 1.150000 Total energy: -1526.845789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.845789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.845551 (E_RNA) where: Base-Base interactions energy: -1078.604 where: short stacking energy: -445.169 Base-Backbone interact. energy: -2.588 local terms energy: -453.653573 where: bonds (distance) C4'-P energy: -85.762 bonds (distance) P-C4' energy: -91.735 flat angles C4'-P-C4' energy: -96.434 flat angles P-C4'-P energy: -60.347 tors. eta vs tors. theta energy: -119.375 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 760 Temperature: 1.200000 Total energy: -1493.002631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.002631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.765220 (E_RNA) where: Base-Base interactions energy: -1044.569 where: short stacking energy: -438.447 Base-Backbone interact. energy: 6.946 local terms energy: -457.141888 where: bonds (distance) C4'-P energy: -82.203 bonds (distance) P-C4' energy: -95.220 flat angles C4'-P-C4' energy: -95.867 flat angles P-C4'-P energy: -63.905 tors. eta vs tors. theta energy: -119.947 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 760 Temperature: 1.250000 Total energy: -1317.071790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.071790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.755628 (E_RNA) where: Base-Base interactions energy: -911.227 where: short stacking energy: -388.901 Base-Backbone interact. energy: 3.923 local terms energy: -416.451608 where: bonds (distance) C4'-P energy: -78.256 bonds (distance) P-C4' energy: -89.535 flat angles C4'-P-C4' energy: -88.336 flat angles P-C4'-P energy: -63.961 tors. eta vs tors. theta energy: -96.364 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 760 Temperature: 1.300000 Total energy: -1323.788636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.788636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.591420 (E_RNA) where: Base-Base interactions energy: -928.065 where: short stacking energy: -364.630 Base-Backbone interact. energy: -0.812 local terms energy: -400.714687 where: bonds (distance) C4'-P energy: -70.677 bonds (distance) P-C4' energy: -70.086 flat angles C4'-P-C4' energy: -96.057 flat angles P-C4'-P energy: -64.793 tors. eta vs tors. theta energy: -99.101 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 760 Temperature: 1.350000 Total energy: -1136.747345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.747345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.609838 (E_RNA) where: Base-Base interactions energy: -784.565 where: short stacking energy: -285.603 Base-Backbone interact. energy: 0.823 local terms energy: -363.868631 where: bonds (distance) C4'-P energy: -95.848 bonds (distance) P-C4' energy: -74.505 flat angles C4'-P-C4' energy: -73.756 flat angles P-C4'-P energy: -52.835 tors. eta vs tors. theta energy: -66.924 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 761 Temperature: 0.900000 Total energy: -1884.998398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.998398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.019739 (E_RNA) where: Base-Base interactions energy: -1276.091 where: short stacking energy: -561.683 Base-Backbone interact. energy: -0.947 local terms energy: -615.981693 where: bonds (distance) C4'-P energy: -108.087 bonds (distance) P-C4' energy: -113.945 flat angles C4'-P-C4' energy: -131.918 flat angles P-C4'-P energy: -83.991 tors. eta vs tors. theta energy: -178.040 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 761 Temperature: 0.950000 Total energy: -1829.089219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.089219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.156963 (E_RNA) where: Base-Base interactions energy: -1267.195 where: short stacking energy: -538.833 Base-Backbone interact. energy: -2.725 local terms energy: -561.236706 where: bonds (distance) C4'-P energy: -101.726 bonds (distance) P-C4' energy: -93.998 flat angles C4'-P-C4' energy: -116.940 flat angles P-C4'-P energy: -82.939 tors. eta vs tors. theta energy: -165.633 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 761 Temperature: 1.000000 Total energy: -1766.714329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.714329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.732806 (E_RNA) where: Base-Base interactions energy: -1222.970 where: short stacking energy: -507.463 Base-Backbone interact. energy: -1.752 local terms energy: -546.010566 where: bonds (distance) C4'-P energy: -95.895 bonds (distance) P-C4' energy: -92.745 flat angles C4'-P-C4' energy: -121.249 flat angles P-C4'-P energy: -75.101 tors. eta vs tors. theta energy: -161.021 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 761 Temperature: 1.050000 Total energy: -1715.004849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.004849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.728850 (E_RNA) where: Base-Base interactions energy: -1207.920 where: short stacking energy: -519.936 Base-Backbone interact. energy: -2.429 local terms energy: -506.379472 where: bonds (distance) C4'-P energy: -97.260 bonds (distance) P-C4' energy: -84.990 flat angles C4'-P-C4' energy: -107.207 flat angles P-C4'-P energy: -58.876 tors. eta vs tors. theta energy: -158.047 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 761 Temperature: 1.100000 Total energy: -1628.646231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.646231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.781849 (E_RNA) where: Base-Base interactions energy: -1140.650 where: short stacking energy: -460.884 Base-Backbone interact. energy: 0.341 local terms energy: -493.473186 where: bonds (distance) C4'-P energy: -100.729 bonds (distance) P-C4' energy: -92.759 flat angles C4'-P-C4' energy: -95.777 flat angles P-C4'-P energy: -69.160 tors. eta vs tors. theta energy: -135.048 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 761 Temperature: 1.150000 Total energy: -1509.687517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.687517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.483079 (E_RNA) where: Base-Base interactions energy: -1062.000 where: short stacking energy: -447.264 Base-Backbone interact. energy: -1.793 local terms energy: -459.690477 where: bonds (distance) C4'-P energy: -80.158 bonds (distance) P-C4' energy: -86.496 flat angles C4'-P-C4' energy: -104.254 flat angles P-C4'-P energy: -57.863 tors. eta vs tors. theta energy: -130.919 Dist. restrs. and SS energy: 13.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 761 Temperature: 1.200000 Total energy: -1488.499839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.499839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.706372 (E_RNA) where: Base-Base interactions energy: -1052.243 where: short stacking energy: -454.697 Base-Backbone interact. energy: 0.082 local terms energy: -439.545438 where: bonds (distance) C4'-P energy: -90.814 bonds (distance) P-C4' energy: -73.200 flat angles C4'-P-C4' energy: -99.000 flat angles P-C4'-P energy: -54.332 tors. eta vs tors. theta energy: -122.199 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 761 Temperature: 1.250000 Total energy: -1429.160035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.160035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.655295 (E_RNA) where: Base-Base interactions energy: -995.446 where: short stacking energy: -405.327 Base-Backbone interact. energy: -2.763 local terms energy: -437.446210 where: bonds (distance) C4'-P energy: -105.009 bonds (distance) P-C4' energy: -73.204 flat angles C4'-P-C4' energy: -92.170 flat angles P-C4'-P energy: -57.290 tors. eta vs tors. theta energy: -109.774 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 761 Temperature: 1.300000 Total energy: -1295.440070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.440070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.457104 (E_RNA) where: Base-Base interactions energy: -893.134 where: short stacking energy: -376.501 Base-Backbone interact. energy: 1.953 local terms energy: -412.275715 where: bonds (distance) C4'-P energy: -86.089 bonds (distance) P-C4' energy: -89.474 flat angles C4'-P-C4' energy: -80.546 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -106.605 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 761 Temperature: 1.350000 Total energy: -1116.732462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.732462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.364890 (E_RNA) where: Base-Base interactions energy: -763.336 where: short stacking energy: -292.469 Base-Backbone interact. energy: 2.077 local terms energy: -370.105826 where: bonds (distance) C4'-P energy: -75.135 bonds (distance) P-C4' energy: -98.835 flat angles C4'-P-C4' energy: -77.904 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -67.563 Dist. restrs. and SS energy: 14.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 762 Temperature: 0.900000 Total energy: -1878.950278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.950278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.003940 (E_RNA) where: Base-Base interactions energy: -1293.529 where: short stacking energy: -565.314 Base-Backbone interact. energy: -0.348 local terms energy: -586.126522 where: bonds (distance) C4'-P energy: -94.983 bonds (distance) P-C4' energy: -115.391 flat angles C4'-P-C4' energy: -127.065 flat angles P-C4'-P energy: -78.320 tors. eta vs tors. theta energy: -170.367 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 762 Temperature: 0.950000 Total energy: -1874.851754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.851754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.372192 (E_RNA) where: Base-Base interactions energy: -1306.903 where: short stacking energy: -556.752 Base-Backbone interact. energy: -2.134 local terms energy: -573.335965 where: bonds (distance) C4'-P energy: -102.667 bonds (distance) P-C4' energy: -95.196 flat angles C4'-P-C4' energy: -117.118 flat angles P-C4'-P energy: -86.517 tors. eta vs tors. theta energy: -171.838 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 762 Temperature: 1.000000 Total energy: -1756.145260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.145260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.819062 (E_RNA) where: Base-Base interactions energy: -1193.782 where: short stacking energy: -504.429 Base-Backbone interact. energy: 0.262 local terms energy: -564.298169 where: bonds (distance) C4'-P energy: -105.976 bonds (distance) P-C4' energy: -103.558 flat angles C4'-P-C4' energy: -117.419 flat angles P-C4'-P energy: -81.110 tors. eta vs tors. theta energy: -156.235 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 762 Temperature: 1.050000 Total energy: -1696.531847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.531847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.789550 (E_RNA) where: Base-Base interactions energy: -1186.522 where: short stacking energy: -503.924 Base-Backbone interact. energy: -2.584 local terms energy: -510.683423 where: bonds (distance) C4'-P energy: -90.548 bonds (distance) P-C4' energy: -83.512 flat angles C4'-P-C4' energy: -120.369 flat angles P-C4'-P energy: -65.985 tors. eta vs tors. theta energy: -150.269 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 762 Temperature: 1.100000 Total energy: -1625.019391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.019391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.919967 (E_RNA) where: Base-Base interactions energy: -1157.366 where: short stacking energy: -481.025 Base-Backbone interact. energy: -1.640 local terms energy: -470.913818 where: bonds (distance) C4'-P energy: -77.472 bonds (distance) P-C4' energy: -90.148 flat angles C4'-P-C4' energy: -106.506 flat angles P-C4'-P energy: -72.846 tors. eta vs tors. theta energy: -123.942 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 762 Temperature: 1.150000 Total energy: -1497.911345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.911345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.651019 (E_RNA) where: Base-Base interactions energy: -1030.526 where: short stacking energy: -408.571 Base-Backbone interact. energy: -3.429 local terms energy: -471.695596 where: bonds (distance) C4'-P energy: -100.956 bonds (distance) P-C4' energy: -85.479 flat angles C4'-P-C4' energy: -106.579 flat angles P-C4'-P energy: -63.007 tors. eta vs tors. theta energy: -115.675 Dist. restrs. and SS energy: 7.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 762 Temperature: 1.200000 Total energy: -1440.559634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.559634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.914580 (E_RNA) where: Base-Base interactions energy: -988.597 where: short stacking energy: -401.582 Base-Backbone interact. energy: -4.535 local terms energy: -449.782765 where: bonds (distance) C4'-P energy: -88.120 bonds (distance) P-C4' energy: -91.338 flat angles C4'-P-C4' energy: -95.089 flat angles P-C4'-P energy: -67.417 tors. eta vs tors. theta energy: -107.819 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 762 Temperature: 1.250000 Total energy: -1399.900229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.900229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.611253 (E_RNA) where: Base-Base interactions energy: -976.502 where: short stacking energy: -390.463 Base-Backbone interact. energy: 2.024 local terms energy: -432.134157 where: bonds (distance) C4'-P energy: -87.835 bonds (distance) P-C4' energy: -70.164 flat angles C4'-P-C4' energy: -93.517 flat angles P-C4'-P energy: -73.535 tors. eta vs tors. theta energy: -107.083 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 762 Temperature: 1.300000 Total energy: -1273.573995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.573995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.512863 (E_RNA) where: Base-Base interactions energy: -864.344 where: short stacking energy: -342.151 Base-Backbone interact. energy: 1.587 local terms energy: -418.756142 where: bonds (distance) C4'-P energy: -75.187 bonds (distance) P-C4' energy: -83.854 flat angles C4'-P-C4' energy: -97.953 flat angles P-C4'-P energy: -74.824 tors. eta vs tors. theta energy: -86.939 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 762 Temperature: 1.350000 Total energy: -1120.073783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.073783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.489603 (E_RNA) where: Base-Base interactions energy: -800.247 where: short stacking energy: -311.571 Base-Backbone interact. energy: 2.328 local terms energy: -332.570513 where: bonds (distance) C4'-P energy: -60.076 bonds (distance) P-C4' energy: -83.318 flat angles C4'-P-C4' energy: -81.420 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -64.181 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 763 Temperature: 0.900000 Total energy: -1860.916426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.916426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.693959 (E_RNA) where: Base-Base interactions energy: -1283.787 where: short stacking energy: -539.409 Base-Backbone interact. energy: -1.467 local terms energy: -576.439678 where: bonds (distance) C4'-P energy: -105.891 bonds (distance) P-C4' energy: -101.880 flat angles C4'-P-C4' energy: -126.433 flat angles P-C4'-P energy: -76.972 tors. eta vs tors. theta energy: -165.265 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 763 Temperature: 0.950000 Total energy: -1877.646377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.646377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.504950 (E_RNA) where: Base-Base interactions energy: -1317.375 where: short stacking energy: -564.862 Base-Backbone interact. energy: -1.774 local terms energy: -565.356002 where: bonds (distance) C4'-P energy: -92.243 bonds (distance) P-C4' energy: -100.087 flat angles C4'-P-C4' energy: -119.252 flat angles P-C4'-P energy: -79.848 tors. eta vs tors. theta energy: -173.926 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 763 Temperature: 1.000000 Total energy: -1722.485787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.485787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.336301 (E_RNA) where: Base-Base interactions energy: -1193.811 where: short stacking energy: -494.481 Base-Backbone interact. energy: -1.340 local terms energy: -528.185639 where: bonds (distance) C4'-P energy: -94.303 bonds (distance) P-C4' energy: -90.143 flat angles C4'-P-C4' energy: -119.434 flat angles P-C4'-P energy: -86.108 tors. eta vs tors. theta energy: -138.198 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 763 Temperature: 1.050000 Total energy: -1687.089620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.089620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.765367 (E_RNA) where: Base-Base interactions energy: -1174.210 where: short stacking energy: -478.694 Base-Backbone interact. energy: 1.525 local terms energy: -516.080361 where: bonds (distance) C4'-P energy: -85.321 bonds (distance) P-C4' energy: -107.064 flat angles C4'-P-C4' energy: -110.671 flat angles P-C4'-P energy: -74.746 tors. eta vs tors. theta energy: -138.278 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 763 Temperature: 1.100000 Total energy: -1574.815290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.815290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.061092 (E_RNA) where: Base-Base interactions energy: -1104.854 where: short stacking energy: -456.953 Base-Backbone interact. energy: -1.329 local terms energy: -474.877386 where: bonds (distance) C4'-P energy: -94.506 bonds (distance) P-C4' energy: -90.269 flat angles C4'-P-C4' energy: -93.828 flat angles P-C4'-P energy: -57.636 tors. eta vs tors. theta energy: -138.639 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 763 Temperature: 1.150000 Total energy: -1505.989868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.989868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.064717 (E_RNA) where: Base-Base interactions energy: -1055.840 where: short stacking energy: -430.692 Base-Backbone interact. energy: -0.291 local terms energy: -456.934210 where: bonds (distance) C4'-P energy: -93.512 bonds (distance) P-C4' energy: -91.494 flat angles C4'-P-C4' energy: -98.084 flat angles P-C4'-P energy: -55.506 tors. eta vs tors. theta energy: -118.339 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 763 Temperature: 1.200000 Total energy: -1430.524452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.524452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.409275 (E_RNA) where: Base-Base interactions energy: -979.837 where: short stacking energy: -398.942 Base-Backbone interact. energy: -0.619 local terms energy: -451.952801 where: bonds (distance) C4'-P energy: -95.440 bonds (distance) P-C4' energy: -92.441 flat angles C4'-P-C4' energy: -99.626 flat angles P-C4'-P energy: -51.881 tors. eta vs tors. theta energy: -112.564 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 763 Temperature: 1.250000 Total energy: -1389.005155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.005155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.811786 (E_RNA) where: Base-Base interactions energy: -956.004 where: short stacking energy: -397.707 Base-Backbone interact. energy: 7.104 local terms energy: -449.912095 where: bonds (distance) C4'-P energy: -84.016 bonds (distance) P-C4' energy: -86.660 flat angles C4'-P-C4' energy: -99.829 flat angles P-C4'-P energy: -75.128 tors. eta vs tors. theta energy: -104.279 Dist. restrs. and SS energy: 9.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 763 Temperature: 1.300000 Total energy: -1260.919484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.919484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.873751 (E_RNA) where: Base-Base interactions energy: -835.016 where: short stacking energy: -339.278 Base-Backbone interact. energy: -2.005 local terms energy: -431.852788 where: bonds (distance) C4'-P energy: -87.667 bonds (distance) P-C4' energy: -90.239 flat angles C4'-P-C4' energy: -97.398 flat angles P-C4'-P energy: -54.058 tors. eta vs tors. theta energy: -102.491 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 763 Temperature: 1.350000 Total energy: -1144.738877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.738877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.501499 (E_RNA) where: Base-Base interactions energy: -792.602 where: short stacking energy: -312.608 Base-Backbone interact. energy: 1.791 local terms energy: -362.690290 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -96.311 flat angles C4'-P-C4' energy: -83.786 flat angles P-C4'-P energy: -56.201 tors. eta vs tors. theta energy: -69.228 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 764 Temperature: 0.900000 Total energy: -1882.552937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.552937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.185902 (E_RNA) where: Base-Base interactions energy: -1306.723 where: short stacking energy: -563.812 Base-Backbone interact. energy: -1.683 local terms energy: -580.779210 where: bonds (distance) C4'-P energy: -98.012 bonds (distance) P-C4' energy: -109.986 flat angles C4'-P-C4' energy: -121.801 flat angles P-C4'-P energy: -83.034 tors. eta vs tors. theta energy: -167.947 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 764 Temperature: 0.950000 Total energy: -1819.380739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.380739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.011941 (E_RNA) where: Base-Base interactions energy: -1254.366 where: short stacking energy: -539.520 Base-Backbone interact. energy: -0.681 local terms energy: -565.964655 where: bonds (distance) C4'-P energy: -92.453 bonds (distance) P-C4' energy: -102.134 flat angles C4'-P-C4' energy: -116.076 flat angles P-C4'-P energy: -89.445 tors. eta vs tors. theta energy: -165.857 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 764 Temperature: 1.000000 Total energy: -1743.676743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.676743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.933925 (E_RNA) where: Base-Base interactions energy: -1208.588 where: short stacking energy: -504.733 Base-Backbone interact. energy: -2.502 local terms energy: -533.843458 where: bonds (distance) C4'-P energy: -92.244 bonds (distance) P-C4' energy: -111.238 flat angles C4'-P-C4' energy: -106.885 flat angles P-C4'-P energy: -74.518 tors. eta vs tors. theta energy: -148.958 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 764 Temperature: 1.050000 Total energy: -1680.876842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.876842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.242394 (E_RNA) where: Base-Base interactions energy: -1152.658 where: short stacking energy: -495.396 Base-Backbone interact. energy: -1.932 local terms energy: -530.652490 where: bonds (distance) C4'-P energy: -96.999 bonds (distance) P-C4' energy: -107.404 flat angles C4'-P-C4' energy: -108.952 flat angles P-C4'-P energy: -73.239 tors. eta vs tors. theta energy: -144.058 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 764 Temperature: 1.100000 Total energy: -1616.167432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.167432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.914940 (E_RNA) where: Base-Base interactions energy: -1108.552 where: short stacking energy: -465.281 Base-Backbone interact. energy: 1.460 local terms energy: -514.822338 where: bonds (distance) C4'-P energy: -91.267 bonds (distance) P-C4' energy: -113.339 flat angles C4'-P-C4' energy: -110.288 flat angles P-C4'-P energy: -69.434 tors. eta vs tors. theta energy: -130.495 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 764 Temperature: 1.150000 Total energy: -1481.955316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.955316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.596730 (E_RNA) where: Base-Base interactions energy: -1019.770 where: short stacking energy: -425.074 Base-Backbone interact. energy: 0.682 local terms energy: -470.509284 where: bonds (distance) C4'-P energy: -94.875 bonds (distance) P-C4' energy: -92.063 flat angles C4'-P-C4' energy: -96.005 flat angles P-C4'-P energy: -76.014 tors. eta vs tors. theta energy: -111.554 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 764 Temperature: 1.200000 Total energy: -1429.790559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.790559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.785504 (E_RNA) where: Base-Base interactions energy: -992.916 where: short stacking energy: -399.491 Base-Backbone interact. energy: -0.826 local terms energy: -441.044028 where: bonds (distance) C4'-P energy: -88.217 bonds (distance) P-C4' energy: -74.582 flat angles C4'-P-C4' energy: -95.748 flat angles P-C4'-P energy: -63.382 tors. eta vs tors. theta energy: -119.114 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 764 Temperature: 1.250000 Total energy: -1379.631659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.631659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.192716 (E_RNA) where: Base-Base interactions energy: -957.432 where: short stacking energy: -383.045 Base-Backbone interact. energy: -2.837 local terms energy: -420.923951 where: bonds (distance) C4'-P energy: -77.734 bonds (distance) P-C4' energy: -80.663 flat angles C4'-P-C4' energy: -92.034 flat angles P-C4'-P energy: -69.772 tors. eta vs tors. theta energy: -100.721 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 764 Temperature: 1.300000 Total energy: -1274.059314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.059314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.677927 (E_RNA) where: Base-Base interactions energy: -884.895 where: short stacking energy: -348.963 Base-Backbone interact. energy: -3.709 local terms energy: -398.074143 where: bonds (distance) C4'-P energy: -68.314 bonds (distance) P-C4' energy: -85.459 flat angles C4'-P-C4' energy: -92.102 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -98.352 Dist. restrs. and SS energy: 12.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 764 Temperature: 1.350000 Total energy: -1149.194179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.194179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.037230 (E_RNA) where: Base-Base interactions energy: -794.572 where: short stacking energy: -317.681 Base-Backbone interact. energy: -2.183 local terms energy: -361.281535 where: bonds (distance) C4'-P energy: -79.173 bonds (distance) P-C4' energy: -98.424 flat angles C4'-P-C4' energy: -82.568 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 765 Temperature: 0.900000 Total energy: -1907.951546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.951546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.574621 (E_RNA) where: Base-Base interactions energy: -1337.241 where: short stacking energy: -588.649 Base-Backbone interact. energy: 3.763 local terms energy: -581.096894 where: bonds (distance) C4'-P energy: -101.166 bonds (distance) P-C4' energy: -110.077 flat angles C4'-P-C4' energy: -119.331 flat angles P-C4'-P energy: -76.967 tors. eta vs tors. theta energy: -173.556 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 765 Temperature: 0.950000 Total energy: -1845.550037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.550037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.472380 (E_RNA) where: Base-Base interactions energy: -1273.833 where: short stacking energy: -553.341 Base-Backbone interact. energy: -1.557 local terms energy: -571.082258 where: bonds (distance) C4'-P energy: -104.482 bonds (distance) P-C4' energy: -108.145 flat angles C4'-P-C4' energy: -120.968 flat angles P-C4'-P energy: -66.666 tors. eta vs tors. theta energy: -170.821 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 765 Temperature: 1.000000 Total energy: -1766.656753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.656753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.265096 (E_RNA) where: Base-Base interactions energy: -1224.555 where: short stacking energy: -520.874 Base-Backbone interact. energy: -1.769 local terms energy: -541.940531 where: bonds (distance) C4'-P energy: -97.959 bonds (distance) P-C4' energy: -97.474 flat angles C4'-P-C4' energy: -108.402 flat angles P-C4'-P energy: -75.904 tors. eta vs tors. theta energy: -162.202 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 765 Temperature: 1.050000 Total energy: -1662.785066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.785066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.402578 (E_RNA) where: Base-Base interactions energy: -1159.147 where: short stacking energy: -481.844 Base-Backbone interact. energy: -1.066 local terms energy: -512.188910 where: bonds (distance) C4'-P energy: -109.295 bonds (distance) P-C4' energy: -85.000 flat angles C4'-P-C4' energy: -110.303 flat angles P-C4'-P energy: -65.051 tors. eta vs tors. theta energy: -142.540 Dist. restrs. and SS energy: 9.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 765 Temperature: 1.100000 Total energy: -1677.433801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.433801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.728865 (E_RNA) where: Base-Base interactions energy: -1190.015 where: short stacking energy: -493.730 Base-Backbone interact. energy: -0.207 local terms energy: -490.506986 where: bonds (distance) C4'-P energy: -86.116 bonds (distance) P-C4' energy: -85.778 flat angles C4'-P-C4' energy: -100.219 flat angles P-C4'-P energy: -66.033 tors. eta vs tors. theta energy: -152.362 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 765 Temperature: 1.150000 Total energy: -1479.116657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.116657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.485618 (E_RNA) where: Base-Base interactions energy: -1014.220 where: short stacking energy: -422.087 Base-Backbone interact. energy: -3.621 local terms energy: -467.644772 where: bonds (distance) C4'-P energy: -98.667 bonds (distance) P-C4' energy: -80.126 flat angles C4'-P-C4' energy: -105.565 flat angles P-C4'-P energy: -65.309 tors. eta vs tors. theta energy: -117.977 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 765 Temperature: 1.200000 Total energy: -1439.341478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.341478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.697525 (E_RNA) where: Base-Base interactions energy: -995.948 where: short stacking energy: -417.782 Base-Backbone interact. energy: -0.610 local terms energy: -455.140196 where: bonds (distance) C4'-P energy: -97.762 bonds (distance) P-C4' energy: -83.588 flat angles C4'-P-C4' energy: -98.964 flat angles P-C4'-P energy: -57.314 tors. eta vs tors. theta energy: -117.511 Dist. restrs. and SS energy: 12.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 765 Temperature: 1.250000 Total energy: -1394.837421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.837421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.437851 (E_RNA) where: Base-Base interactions energy: -983.481 where: short stacking energy: -393.967 Base-Backbone interact. energy: -0.609 local terms energy: -413.347236 where: bonds (distance) C4'-P energy: -84.472 bonds (distance) P-C4' energy: -80.920 flat angles C4'-P-C4' energy: -86.033 flat angles P-C4'-P energy: -60.409 tors. eta vs tors. theta energy: -101.514 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 765 Temperature: 1.300000 Total energy: -1257.681385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.681385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.494190 (E_RNA) where: Base-Base interactions energy: -856.679 where: short stacking energy: -347.958 Base-Backbone interact. energy: 2.753 local terms energy: -414.568823 where: bonds (distance) C4'-P energy: -86.233 bonds (distance) P-C4' energy: -83.467 flat angles C4'-P-C4' energy: -102.690 flat angles P-C4'-P energy: -60.212 tors. eta vs tors. theta energy: -81.968 Dist. restrs. and SS energy: 10.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 765 Temperature: 1.350000 Total energy: -1143.929960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.929960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.044450 (E_RNA) where: Base-Base interactions energy: -800.399 where: short stacking energy: -306.951 Base-Backbone interact. energy: -2.338 local terms energy: -352.307492 where: bonds (distance) C4'-P energy: -77.995 bonds (distance) P-C4' energy: -74.277 flat angles C4'-P-C4' energy: -88.088 flat angles P-C4'-P energy: -53.571 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: 11.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 766 Temperature: 0.900000 Total energy: -1897.508756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.508756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.526683 (E_RNA) where: Base-Base interactions energy: -1309.658 where: short stacking energy: -575.213 Base-Backbone interact. energy: -0.363 local terms energy: -594.505061 where: bonds (distance) C4'-P energy: -96.299 bonds (distance) P-C4' energy: -107.391 flat angles C4'-P-C4' energy: -122.583 flat angles P-C4'-P energy: -89.282 tors. eta vs tors. theta energy: -178.950 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 766 Temperature: 0.950000 Total energy: -1839.823850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.823850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.005955 (E_RNA) where: Base-Base interactions energy: -1294.177 where: short stacking energy: -559.181 Base-Backbone interact. energy: -0.460 local terms energy: -546.369043 where: bonds (distance) C4'-P energy: -81.157 bonds (distance) P-C4' energy: -93.036 flat angles C4'-P-C4' energy: -120.956 flat angles P-C4'-P energy: -81.493 tors. eta vs tors. theta energy: -169.727 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 766 Temperature: 1.000000 Total energy: -1762.905831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.905831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.994484 (E_RNA) where: Base-Base interactions energy: -1230.351 where: short stacking energy: -540.413 Base-Backbone interact. energy: -2.085 local terms energy: -532.557923 where: bonds (distance) C4'-P energy: -90.754 bonds (distance) P-C4' energy: -91.982 flat angles C4'-P-C4' energy: -116.123 flat angles P-C4'-P energy: -73.663 tors. eta vs tors. theta energy: -160.036 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 766 Temperature: 1.050000 Total energy: -1681.240796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.240796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.133749 (E_RNA) where: Base-Base interactions energy: -1163.124 where: short stacking energy: -453.677 Base-Backbone interact. energy: -2.019 local terms energy: -524.990384 where: bonds (distance) C4'-P energy: -107.607 bonds (distance) P-C4' energy: -108.076 flat angles C4'-P-C4' energy: -104.868 flat angles P-C4'-P energy: -68.470 tors. eta vs tors. theta energy: -135.970 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 766 Temperature: 1.100000 Total energy: -1678.722189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.722189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.510467 (E_RNA) where: Base-Base interactions energy: -1168.462 where: short stacking energy: -481.206 Base-Backbone interact. energy: 5.718 local terms energy: -518.766200 where: bonds (distance) C4'-P energy: -105.863 bonds (distance) P-C4' energy: -93.309 flat angles C4'-P-C4' energy: -99.113 flat angles P-C4'-P energy: -73.986 tors. eta vs tors. theta energy: -146.495 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 766 Temperature: 1.150000 Total energy: -1495.397146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.397146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.013014 (E_RNA) where: Base-Base interactions energy: -1020.149 where: short stacking energy: -418.856 Base-Backbone interact. energy: -1.905 local terms energy: -477.958822 where: bonds (distance) C4'-P energy: -88.816 bonds (distance) P-C4' energy: -97.907 flat angles C4'-P-C4' energy: -109.848 flat angles P-C4'-P energy: -66.381 tors. eta vs tors. theta energy: -115.007 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 766 Temperature: 1.200000 Total energy: -1460.533622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.533622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.759659 (E_RNA) where: Base-Base interactions energy: -1020.052 where: short stacking energy: -405.934 Base-Backbone interact. energy: -2.865 local terms energy: -442.843221 where: bonds (distance) C4'-P energy: -87.339 bonds (distance) P-C4' energy: -72.715 flat angles C4'-P-C4' energy: -97.727 flat angles P-C4'-P energy: -73.981 tors. eta vs tors. theta energy: -111.083 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 766 Temperature: 1.250000 Total energy: -1400.070984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.070984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.739276 (E_RNA) where: Base-Base interactions energy: -987.685 where: short stacking energy: -400.569 Base-Backbone interact. energy: -1.125 local terms energy: -412.929508 where: bonds (distance) C4'-P energy: -80.934 bonds (distance) P-C4' energy: -83.791 flat angles C4'-P-C4' energy: -88.174 flat angles P-C4'-P energy: -48.640 tors. eta vs tors. theta energy: -111.390 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 766 Temperature: 1.300000 Total energy: -1252.938163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.938163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.451458 (E_RNA) where: Base-Base interactions energy: -876.453 where: short stacking energy: -347.607 Base-Backbone interact. energy: -3.496 local terms energy: -391.502150 where: bonds (distance) C4'-P energy: -86.973 bonds (distance) P-C4' energy: -83.143 flat angles C4'-P-C4' energy: -84.135 flat angles P-C4'-P energy: -54.100 tors. eta vs tors. theta energy: -83.152 Dist. restrs. and SS energy: 18.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 766 Temperature: 1.350000 Total energy: -1131.007657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.007657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.621998 (E_RNA) where: Base-Base interactions energy: -780.056 where: short stacking energy: -305.905 Base-Backbone interact. energy: 0.434 local terms energy: -361.000325 where: bonds (distance) C4'-P energy: -80.549 bonds (distance) P-C4' energy: -86.172 flat angles C4'-P-C4' energy: -93.876 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 767 Temperature: 0.900000 Total energy: -1884.600319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.600319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.091984 (E_RNA) where: Base-Base interactions energy: -1324.598 where: short stacking energy: -558.785 Base-Backbone interact. energy: -2.087 local terms energy: -564.406799 where: bonds (distance) C4'-P energy: -101.035 bonds (distance) P-C4' energy: -92.946 flat angles C4'-P-C4' energy: -129.184 flat angles P-C4'-P energy: -74.476 tors. eta vs tors. theta energy: -166.766 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 767 Temperature: 0.950000 Total energy: -1832.908724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.908724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.836075 (E_RNA) where: Base-Base interactions energy: -1245.992 where: short stacking energy: -530.862 Base-Backbone interact. energy: -2.250 local terms energy: -585.594585 where: bonds (distance) C4'-P energy: -100.581 bonds (distance) P-C4' energy: -108.060 flat angles C4'-P-C4' energy: -126.852 flat angles P-C4'-P energy: -79.597 tors. eta vs tors. theta energy: -170.506 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 767 Temperature: 1.000000 Total energy: -1775.507410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.507410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.837956 (E_RNA) where: Base-Base interactions energy: -1235.863 where: short stacking energy: -509.789 Base-Backbone interact. energy: 0.289 local terms energy: -541.263733 where: bonds (distance) C4'-P energy: -97.241 bonds (distance) P-C4' energy: -84.975 flat angles C4'-P-C4' energy: -117.794 flat angles P-C4'-P energy: -80.779 tors. eta vs tors. theta energy: -160.475 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 767 Temperature: 1.050000 Total energy: -1735.672911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.672911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.758401 (E_RNA) where: Base-Base interactions energy: -1205.012 where: short stacking energy: -497.744 Base-Backbone interact. energy: -0.350 local terms energy: -532.396378 where: bonds (distance) C4'-P energy: -90.463 bonds (distance) P-C4' energy: -100.725 flat angles C4'-P-C4' energy: -103.292 flat angles P-C4'-P energy: -71.718 tors. eta vs tors. theta energy: -166.198 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 767 Temperature: 1.100000 Total energy: -1562.401921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.401921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.982634 (E_RNA) where: Base-Base interactions energy: -1097.561 where: short stacking energy: -446.233 Base-Backbone interact. energy: -1.757 local terms energy: -468.663979 where: bonds (distance) C4'-P energy: -99.102 bonds (distance) P-C4' energy: -83.535 flat angles C4'-P-C4' energy: -99.843 flat angles P-C4'-P energy: -66.924 tors. eta vs tors. theta energy: -119.260 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 767 Temperature: 1.150000 Total energy: -1495.283846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.283846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.715210 (E_RNA) where: Base-Base interactions energy: -1032.757 where: short stacking energy: -427.279 Base-Backbone interact. energy: -2.659 local terms energy: -466.298611 where: bonds (distance) C4'-P energy: -95.180 bonds (distance) P-C4' energy: -90.375 flat angles C4'-P-C4' energy: -104.033 flat angles P-C4'-P energy: -59.754 tors. eta vs tors. theta energy: -116.957 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 767 Temperature: 1.200000 Total energy: -1439.005705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.005705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.271807 (E_RNA) where: Base-Base interactions energy: -1025.868 where: short stacking energy: -407.196 Base-Backbone interact. energy: 1.708 local terms energy: -420.112109 where: bonds (distance) C4'-P energy: -80.167 bonds (distance) P-C4' energy: -74.067 flat angles C4'-P-C4' energy: -98.584 flat angles P-C4'-P energy: -61.084 tors. eta vs tors. theta energy: -106.210 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 767 Temperature: 1.250000 Total energy: -1431.067564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.067564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.042078 (E_RNA) where: Base-Base interactions energy: -1015.863 where: short stacking energy: -413.810 Base-Backbone interact. energy: 2.076 local terms energy: -419.254870 where: bonds (distance) C4'-P energy: -71.903 bonds (distance) P-C4' energy: -72.812 flat angles C4'-P-C4' energy: -93.867 flat angles P-C4'-P energy: -68.429 tors. eta vs tors. theta energy: -112.244 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 767 Temperature: 1.300000 Total energy: -1187.940230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.940230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.915277 (E_RNA) where: Base-Base interactions energy: -809.480 where: short stacking energy: -314.901 Base-Backbone interact. energy: -1.142 local terms energy: -386.292710 where: bonds (distance) C4'-P energy: -66.088 bonds (distance) P-C4' energy: -86.393 flat angles C4'-P-C4' energy: -87.256 flat angles P-C4'-P energy: -56.745 tors. eta vs tors. theta energy: -89.811 Dist. restrs. and SS energy: 8.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 767 Temperature: 1.350000 Total energy: -1134.441615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.441615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.617305 (E_RNA) where: Base-Base interactions energy: -774.444 where: short stacking energy: -280.907 Base-Backbone interact. energy: 8.146 local terms energy: -378.319824 where: bonds (distance) C4'-P energy: -88.729 bonds (distance) P-C4' energy: -84.198 flat angles C4'-P-C4' energy: -96.769 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -66.176 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 768 Temperature: 0.900000 Total energy: -1888.198954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.198954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.628985 (E_RNA) where: Base-Base interactions energy: -1317.725 where: short stacking energy: -551.603 Base-Backbone interact. energy: -2.126 local terms energy: -574.777805 where: bonds (distance) C4'-P energy: -101.753 bonds (distance) P-C4' energy: -110.883 flat angles C4'-P-C4' energy: -117.500 flat angles P-C4'-P energy: -83.269 tors. eta vs tors. theta energy: -161.373 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 768 Temperature: 0.950000 Total energy: -1848.482169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.482169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.554331 (E_RNA) where: Base-Base interactions energy: -1275.183 where: short stacking energy: -561.973 Base-Backbone interact. energy: -0.710 local terms energy: -574.660881 where: bonds (distance) C4'-P energy: -102.124 bonds (distance) P-C4' energy: -102.609 flat angles C4'-P-C4' energy: -125.901 flat angles P-C4'-P energy: -72.350 tors. eta vs tors. theta energy: -171.676 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 768 Temperature: 1.000000 Total energy: -1781.424948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.424948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.370473 (E_RNA) where: Base-Base interactions energy: -1238.462 where: short stacking energy: -517.710 Base-Backbone interact. energy: 0.399 local terms energy: -545.307158 where: bonds (distance) C4'-P energy: -104.874 bonds (distance) P-C4' energy: -91.292 flat angles C4'-P-C4' energy: -113.547 flat angles P-C4'-P energy: -73.631 tors. eta vs tors. theta energy: -161.964 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 768 Temperature: 1.050000 Total energy: -1727.470704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.470704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.572942 (E_RNA) where: Base-Base interactions energy: -1210.800 where: short stacking energy: -506.981 Base-Backbone interact. energy: -1.290 local terms energy: -516.483377 where: bonds (distance) C4'-P energy: -88.713 bonds (distance) P-C4' energy: -95.057 flat angles C4'-P-C4' energy: -118.614 flat angles P-C4'-P energy: -65.301 tors. eta vs tors. theta energy: -148.799 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 768 Temperature: 1.100000 Total energy: -1548.329551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.329551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.511613 (E_RNA) where: Base-Base interactions energy: -1064.024 where: short stacking energy: -425.445 Base-Backbone interact. energy: -1.256 local terms energy: -488.231964 where: bonds (distance) C4'-P energy: -93.542 bonds (distance) P-C4' energy: -100.856 flat angles C4'-P-C4' energy: -103.612 flat angles P-C4'-P energy: -73.219 tors. eta vs tors. theta energy: -117.002 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 768 Temperature: 1.150000 Total energy: -1512.076282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.076282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.814199 (E_RNA) where: Base-Base interactions energy: -1049.400 where: short stacking energy: -442.316 Base-Backbone interact. energy: -2.032 local terms energy: -470.382664 where: bonds (distance) C4'-P energy: -88.853 bonds (distance) P-C4' energy: -91.627 flat angles C4'-P-C4' energy: -106.453 flat angles P-C4'-P energy: -61.641 tors. eta vs tors. theta energy: -121.808 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 768 Temperature: 1.200000 Total energy: -1469.388213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.388213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.446385 (E_RNA) where: Base-Base interactions energy: -1002.306 where: short stacking energy: -415.531 Base-Backbone interact. energy: -2.993 local terms energy: -465.147809 where: bonds (distance) C4'-P energy: -90.766 bonds (distance) P-C4' energy: -91.804 flat angles C4'-P-C4' energy: -93.428 flat angles P-C4'-P energy: -65.212 tors. eta vs tors. theta energy: -123.937 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 768 Temperature: 1.250000 Total energy: -1440.180651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.180651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.614754 (E_RNA) where: Base-Base interactions energy: -1014.001 where: short stacking energy: -407.074 Base-Backbone interact. energy: 1.808 local terms energy: -430.421783 where: bonds (distance) C4'-P energy: -87.377 bonds (distance) P-C4' energy: -97.422 flat angles C4'-P-C4' energy: -94.193 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -103.501 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 768 Temperature: 1.300000 Total energy: -1189.015968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.015968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.750271 (E_RNA) where: Base-Base interactions energy: -833.848 where: short stacking energy: -327.147 Base-Backbone interact. energy: -0.888 local terms energy: -365.013721 where: bonds (distance) C4'-P energy: -65.031 bonds (distance) P-C4' energy: -69.203 flat angles C4'-P-C4' energy: -93.598 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -85.659 Dist. restrs. and SS energy: 10.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 768 Temperature: 1.350000 Total energy: -1208.899936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.899936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.963679 (E_RNA) where: Base-Base interactions energy: -815.213 where: short stacking energy: -338.002 Base-Backbone interact. energy: -4.106 local terms energy: -398.645509 where: bonds (distance) C4'-P energy: -92.253 bonds (distance) P-C4' energy: -95.234 flat angles C4'-P-C4' energy: -79.630 flat angles P-C4'-P energy: -55.552 tors. eta vs tors. theta energy: -75.976 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 769 Temperature: 0.900000 Total energy: -1860.941529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.941529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.732109 (E_RNA) where: Base-Base interactions energy: -1292.955 where: short stacking energy: -554.777 Base-Backbone interact. energy: -2.774 local terms energy: -572.003052 where: bonds (distance) C4'-P energy: -94.806 bonds (distance) P-C4' energy: -109.216 flat angles C4'-P-C4' energy: -117.872 flat angles P-C4'-P energy: -83.593 tors. eta vs tors. theta energy: -166.517 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 769 Temperature: 0.950000 Total energy: -1867.407924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.407924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.103792 (E_RNA) where: Base-Base interactions energy: -1263.118 where: short stacking energy: -566.564 Base-Backbone interact. energy: -2.984 local terms energy: -603.001521 where: bonds (distance) C4'-P energy: -104.571 bonds (distance) P-C4' energy: -112.305 flat angles C4'-P-C4' energy: -121.966 flat angles P-C4'-P energy: -89.929 tors. eta vs tors. theta energy: -174.231 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 769 Temperature: 1.000000 Total energy: -1783.580840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.580840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.399782 (E_RNA) where: Base-Base interactions energy: -1249.696 where: short stacking energy: -521.606 Base-Backbone interact. energy: 0.189 local terms energy: -536.893078 where: bonds (distance) C4'-P energy: -99.149 bonds (distance) P-C4' energy: -98.746 flat angles C4'-P-C4' energy: -114.995 flat angles P-C4'-P energy: -71.667 tors. eta vs tors. theta energy: -152.336 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 769 Temperature: 1.050000 Total energy: -1738.944525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.944525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.272947 (E_RNA) where: Base-Base interactions energy: -1191.103 where: short stacking energy: -496.450 Base-Backbone interact. energy: -2.634 local terms energy: -546.536070 where: bonds (distance) C4'-P energy: -90.327 bonds (distance) P-C4' energy: -108.732 flat angles C4'-P-C4' energy: -112.155 flat angles P-C4'-P energy: -76.075 tors. eta vs tors. theta energy: -159.247 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 769 Temperature: 1.100000 Total energy: -1542.811619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.811619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.754575 (E_RNA) where: Base-Base interactions energy: -1079.749 where: short stacking energy: -447.340 Base-Backbone interact. energy: -1.470 local terms energy: -466.535709 where: bonds (distance) C4'-P energy: -83.381 bonds (distance) P-C4' energy: -97.013 flat angles C4'-P-C4' energy: -104.452 flat angles P-C4'-P energy: -55.096 tors. eta vs tors. theta energy: -126.593 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 769 Temperature: 1.150000 Total energy: -1539.160979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.160979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.406111 (E_RNA) where: Base-Base interactions energy: -1064.381 where: short stacking energy: -445.541 Base-Backbone interact. energy: -3.148 local terms energy: -478.876981 where: bonds (distance) C4'-P energy: -88.796 bonds (distance) P-C4' energy: -94.105 flat angles C4'-P-C4' energy: -96.459 flat angles P-C4'-P energy: -66.079 tors. eta vs tors. theta energy: -133.439 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 769 Temperature: 1.200000 Total energy: -1471.719734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.719734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.901560 (E_RNA) where: Base-Base interactions energy: -1008.857 where: short stacking energy: -415.275 Base-Backbone interact. energy: -0.682 local terms energy: -463.363269 where: bonds (distance) C4'-P energy: -105.828 bonds (distance) P-C4' energy: -102.688 flat angles C4'-P-C4' energy: -78.542 flat angles P-C4'-P energy: -59.289 tors. eta vs tors. theta energy: -117.017 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 769 Temperature: 1.250000 Total energy: -1407.551608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.551608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.000348 (E_RNA) where: Base-Base interactions energy: -982.193 where: short stacking energy: -406.671 Base-Backbone interact. energy: 1.367 local terms energy: -430.174048 where: bonds (distance) C4'-P energy: -82.722 bonds (distance) P-C4' energy: -85.685 flat angles C4'-P-C4' energy: -92.626 flat angles P-C4'-P energy: -67.970 tors. eta vs tors. theta energy: -101.172 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 769 Temperature: 1.300000 Total energy: -1201.568642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.568642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.450787 (E_RNA) where: Base-Base interactions energy: -833.794 where: short stacking energy: -305.016 Base-Backbone interact. energy: -1.447 local terms energy: -379.208949 where: bonds (distance) C4'-P energy: -83.254 bonds (distance) P-C4' energy: -76.271 flat angles C4'-P-C4' energy: -92.881 flat angles P-C4'-P energy: -43.347 tors. eta vs tors. theta energy: -83.457 Dist. restrs. and SS energy: 12.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 769 Temperature: 1.350000 Total energy: -1238.775720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.775720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.966652 (E_RNA) where: Base-Base interactions energy: -854.300 where: short stacking energy: -316.649 Base-Backbone interact. energy: -3.294 local terms energy: -388.372807 where: bonds (distance) C4'-P energy: -75.628 bonds (distance) P-C4' energy: -66.468 flat angles C4'-P-C4' energy: -102.709 flat angles P-C4'-P energy: -65.626 tors. eta vs tors. theta energy: -77.942 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 770 Temperature: 0.900000 Total energy: -1900.431597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.431597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.247135 (E_RNA) where: Base-Base interactions energy: -1321.861 where: short stacking energy: -562.484 Base-Backbone interact. energy: 1.579 local terms energy: -586.965615 where: bonds (distance) C4'-P energy: -115.149 bonds (distance) P-C4' energy: -101.477 flat angles C4'-P-C4' energy: -121.175 flat angles P-C4'-P energy: -81.448 tors. eta vs tors. theta energy: -167.717 Dist. restrs. and SS energy: 6.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 770 Temperature: 0.950000 Total energy: -1820.137767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.137767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.416187 (E_RNA) where: Base-Base interactions energy: -1257.332 where: short stacking energy: -555.792 Base-Backbone interact. energy: -1.599 local terms energy: -562.485452 where: bonds (distance) C4'-P energy: -92.983 bonds (distance) P-C4' energy: -104.838 flat angles C4'-P-C4' energy: -121.043 flat angles P-C4'-P energy: -71.632 tors. eta vs tors. theta energy: -171.989 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 770 Temperature: 1.000000 Total energy: -1774.446660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.446660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.081253 (E_RNA) where: Base-Base interactions energy: -1235.677 where: short stacking energy: -523.804 Base-Backbone interact. energy: 1.132 local terms energy: -541.535545 where: bonds (distance) C4'-P energy: -94.612 bonds (distance) P-C4' energy: -99.468 flat angles C4'-P-C4' energy: -115.630 flat angles P-C4'-P energy: -72.648 tors. eta vs tors. theta energy: -159.177 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 770 Temperature: 1.050000 Total energy: -1723.500711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.500711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.203506 (E_RNA) where: Base-Base interactions energy: -1196.680 where: short stacking energy: -518.813 Base-Backbone interact. energy: -2.890 local terms energy: -525.632854 where: bonds (distance) C4'-P energy: -85.187 bonds (distance) P-C4' energy: -90.432 flat angles C4'-P-C4' energy: -116.104 flat angles P-C4'-P energy: -81.096 tors. eta vs tors. theta energy: -152.815 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 770 Temperature: 1.100000 Total energy: -1588.368789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.368789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.916302 (E_RNA) where: Base-Base interactions energy: -1115.496 where: short stacking energy: -470.979 Base-Backbone interact. energy: -0.266 local terms energy: -477.154381 where: bonds (distance) C4'-P energy: -103.828 bonds (distance) P-C4' energy: -84.051 flat angles C4'-P-C4' energy: -112.975 flat angles P-C4'-P energy: -50.545 tors. eta vs tors. theta energy: -125.755 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 770 Temperature: 1.150000 Total energy: -1524.536076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.536076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.112480 (E_RNA) where: Base-Base interactions energy: -1067.364 where: short stacking energy: -444.326 Base-Backbone interact. energy: -1.247 local terms energy: -466.501151 where: bonds (distance) C4'-P energy: -80.506 bonds (distance) P-C4' energy: -85.931 flat angles C4'-P-C4' energy: -108.288 flat angles P-C4'-P energy: -76.450 tors. eta vs tors. theta energy: -115.326 Dist. restrs. and SS energy: 10.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 770 Temperature: 1.200000 Total energy: -1473.952047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.952047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.230145 (E_RNA) where: Base-Base interactions energy: -1007.997 where: short stacking energy: -418.957 Base-Backbone interact. energy: 2.502 local terms energy: -471.734679 where: bonds (distance) C4'-P energy: -91.390 bonds (distance) P-C4' energy: -89.110 flat angles C4'-P-C4' energy: -114.159 flat angles P-C4'-P energy: -66.773 tors. eta vs tors. theta energy: -110.302 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 770 Temperature: 1.250000 Total energy: -1352.076968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.076968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.877299 (E_RNA) where: Base-Base interactions energy: -941.914 where: short stacking energy: -378.669 Base-Backbone interact. energy: -1.301 local terms energy: -420.662279 where: bonds (distance) C4'-P energy: -75.681 bonds (distance) P-C4' energy: -94.941 flat angles C4'-P-C4' energy: -99.096 flat angles P-C4'-P energy: -60.733 tors. eta vs tors. theta energy: -90.211 Dist. restrs. and SS energy: 11.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 770 Temperature: 1.300000 Total energy: -1338.704920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.704920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.989120 (E_RNA) where: Base-Base interactions energy: -952.620 where: short stacking energy: -366.013 Base-Backbone interact. energy: -1.885 local terms energy: -390.483346 where: bonds (distance) C4'-P energy: -76.729 bonds (distance) P-C4' energy: -72.461 flat angles C4'-P-C4' energy: -93.426 flat angles P-C4'-P energy: -63.530 tors. eta vs tors. theta energy: -84.337 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 770 Temperature: 1.350000 Total energy: -1152.484854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.484854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.220677 (E_RNA) where: Base-Base interactions energy: -791.888 where: short stacking energy: -307.437 Base-Backbone interact. energy: 0.178 local terms energy: -375.510102 where: bonds (distance) C4'-P energy: -86.139 bonds (distance) P-C4' energy: -88.846 flat angles C4'-P-C4' energy: -85.722 flat angles P-C4'-P energy: -57.717 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: 14.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 771 Temperature: 0.900000 Total energy: -1890.223245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.223245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.682214 (E_RNA) where: Base-Base interactions energy: -1304.503 where: short stacking energy: -550.026 Base-Backbone interact. energy: -0.294 local terms energy: -591.885136 where: bonds (distance) C4'-P energy: -111.814 bonds (distance) P-C4' energy: -111.979 flat angles C4'-P-C4' energy: -120.129 flat angles P-C4'-P energy: -78.510 tors. eta vs tors. theta energy: -169.453 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 771 Temperature: 0.950000 Total energy: -1806.548336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.548336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.590289 (E_RNA) where: Base-Base interactions energy: -1242.811 where: short stacking energy: -529.098 Base-Backbone interact. energy: -2.558 local terms energy: -562.221083 where: bonds (distance) C4'-P energy: -104.361 bonds (distance) P-C4' energy: -99.194 flat angles C4'-P-C4' energy: -113.588 flat angles P-C4'-P energy: -88.627 tors. eta vs tors. theta energy: -156.451 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 771 Temperature: 1.000000 Total energy: -1772.189411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.189411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.613274 (E_RNA) where: Base-Base interactions energy: -1233.085 where: short stacking energy: -511.751 Base-Backbone interact. energy: 1.780 local terms energy: -541.307675 where: bonds (distance) C4'-P energy: -89.575 bonds (distance) P-C4' energy: -107.500 flat angles C4'-P-C4' energy: -116.290 flat angles P-C4'-P energy: -67.379 tors. eta vs tors. theta energy: -160.564 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 771 Temperature: 1.050000 Total energy: -1726.634680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.634680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.103737 (E_RNA) where: Base-Base interactions energy: -1206.579 where: short stacking energy: -516.607 Base-Backbone interact. energy: 1.648 local terms energy: -523.172180 where: bonds (distance) C4'-P energy: -99.935 bonds (distance) P-C4' energy: -92.569 flat angles C4'-P-C4' energy: -102.167 flat angles P-C4'-P energy: -78.859 tors. eta vs tors. theta energy: -149.642 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 771 Temperature: 1.100000 Total energy: -1563.019075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.019075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.518063 (E_RNA) where: Base-Base interactions energy: -1095.985 where: short stacking energy: -453.959 Base-Backbone interact. energy: -2.110 local terms energy: -471.422801 where: bonds (distance) C4'-P energy: -78.017 bonds (distance) P-C4' energy: -90.810 flat angles C4'-P-C4' energy: -111.246 flat angles P-C4'-P energy: -53.423 tors. eta vs tors. theta energy: -137.926 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 771 Temperature: 1.150000 Total energy: -1486.329821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.329821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.873212 (E_RNA) where: Base-Base interactions energy: -1013.538 where: short stacking energy: -413.659 Base-Backbone interact. energy: -2.531 local terms energy: -476.804673 where: bonds (distance) C4'-P energy: -92.234 bonds (distance) P-C4' energy: -95.867 flat angles C4'-P-C4' energy: -101.596 flat angles P-C4'-P energy: -67.786 tors. eta vs tors. theta energy: -119.321 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 771 Temperature: 1.200000 Total energy: -1445.798950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.798950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.333192 (E_RNA) where: Base-Base interactions energy: -1022.595 where: short stacking energy: -402.704 Base-Backbone interact. energy: -2.153 local terms energy: -425.584838 where: bonds (distance) C4'-P energy: -81.483 bonds (distance) P-C4' energy: -95.560 flat angles C4'-P-C4' energy: -94.993 flat angles P-C4'-P energy: -47.519 tors. eta vs tors. theta energy: -106.030 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 771 Temperature: 1.250000 Total energy: -1382.642527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.642527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.869233 (E_RNA) where: Base-Base interactions energy: -968.809 where: short stacking energy: -380.055 Base-Backbone interact. energy: -0.362 local terms energy: -416.698914 where: bonds (distance) C4'-P energy: -86.615 bonds (distance) P-C4' energy: -85.333 flat angles C4'-P-C4' energy: -94.280 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -97.826 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 771 Temperature: 1.300000 Total energy: -1256.543846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.543846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.990804 (E_RNA) where: Base-Base interactions energy: -864.943 where: short stacking energy: -345.510 Base-Backbone interact. energy: -2.736 local terms energy: -394.311522 where: bonds (distance) C4'-P energy: -72.406 bonds (distance) P-C4' energy: -95.826 flat angles C4'-P-C4' energy: -81.215 flat angles P-C4'-P energy: -54.899 tors. eta vs tors. theta energy: -89.966 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 771 Temperature: 1.350000 Total energy: -1213.606485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.606485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.555986 (E_RNA) where: Base-Base interactions energy: -824.756 where: short stacking energy: -330.001 Base-Backbone interact. energy: -0.120 local terms energy: -401.679677 where: bonds (distance) C4'-P energy: -91.089 bonds (distance) P-C4' energy: -87.179 flat angles C4'-P-C4' energy: -83.082 flat angles P-C4'-P energy: -59.051 tors. eta vs tors. theta energy: -81.279 Dist. restrs. and SS energy: 12.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 772 Temperature: 0.900000 Total energy: -1918.333353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.333353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.391837 (E_RNA) where: Base-Base interactions energy: -1341.322 where: short stacking energy: -571.959 Base-Backbone interact. energy: -2.248 local terms energy: -581.822247 where: bonds (distance) C4'-P energy: -103.114 bonds (distance) P-C4' energy: -102.945 flat angles C4'-P-C4' energy: -114.654 flat angles P-C4'-P energy: -75.071 tors. eta vs tors. theta energy: -186.038 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 772 Temperature: 0.950000 Total energy: -1819.617322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.617322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.362916 (E_RNA) where: Base-Base interactions energy: -1242.268 where: short stacking energy: -539.737 Base-Backbone interact. energy: 0.557 local terms energy: -578.651284 where: bonds (distance) C4'-P energy: -100.911 bonds (distance) P-C4' energy: -106.586 flat angles C4'-P-C4' energy: -117.876 flat angles P-C4'-P energy: -82.540 tors. eta vs tors. theta energy: -170.738 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 772 Temperature: 1.000000 Total energy: -1813.568851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.568851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.105954 (E_RNA) where: Base-Base interactions energy: -1250.065 where: short stacking energy: -532.083 Base-Backbone interact. energy: -1.507 local terms energy: -563.533959 where: bonds (distance) C4'-P energy: -97.140 bonds (distance) P-C4' energy: -103.011 flat angles C4'-P-C4' energy: -124.336 flat angles P-C4'-P energy: -81.194 tors. eta vs tors. theta energy: -157.853 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 772 Temperature: 1.050000 Total energy: -1699.942694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.942694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.782120 (E_RNA) where: Base-Base interactions energy: -1201.466 where: short stacking energy: -495.257 Base-Backbone interact. energy: 0.999 local terms energy: -501.314591 where: bonds (distance) C4'-P energy: -92.655 bonds (distance) P-C4' energy: -92.373 flat angles C4'-P-C4' energy: -111.985 flat angles P-C4'-P energy: -71.224 tors. eta vs tors. theta energy: -133.077 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 772 Temperature: 1.100000 Total energy: -1605.592476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.592476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.143293 (E_RNA) where: Base-Base interactions energy: -1141.115 where: short stacking energy: -466.109 Base-Backbone interact. energy: -1.694 local terms energy: -467.333561 where: bonds (distance) C4'-P energy: -90.365 bonds (distance) P-C4' energy: -77.037 flat angles C4'-P-C4' energy: -94.830 flat angles P-C4'-P energy: -65.293 tors. eta vs tors. theta energy: -139.809 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 772 Temperature: 1.150000 Total energy: -1550.209391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.209391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.219716 (E_RNA) where: Base-Base interactions energy: -1073.954 where: short stacking energy: -443.920 Base-Backbone interact. energy: -0.010 local terms energy: -484.255256 where: bonds (distance) C4'-P energy: -92.672 bonds (distance) P-C4' energy: -81.155 flat angles C4'-P-C4' energy: -109.441 flat angles P-C4'-P energy: -72.437 tors. eta vs tors. theta energy: -128.550 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 772 Temperature: 1.200000 Total energy: -1486.511456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.511456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.334222 (E_RNA) where: Base-Base interactions energy: -1038.267 where: short stacking energy: -422.439 Base-Backbone interact. energy: -3.164 local terms energy: -447.903184 where: bonds (distance) C4'-P energy: -84.674 bonds (distance) P-C4' energy: -91.014 flat angles C4'-P-C4' energy: -110.409 flat angles P-C4'-P energy: -59.688 tors. eta vs tors. theta energy: -102.119 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 772 Temperature: 1.250000 Total energy: -1350.428543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.428543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.962262 (E_RNA) where: Base-Base interactions energy: -942.134 where: short stacking energy: -390.309 Base-Backbone interact. energy: 7.652 local terms energy: -421.481011 where: bonds (distance) C4'-P energy: -85.008 bonds (distance) P-C4' energy: -102.988 flat angles C4'-P-C4' energy: -88.506 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -98.177 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 772 Temperature: 1.300000 Total energy: -1270.172837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.172837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.911094 (E_RNA) where: Base-Base interactions energy: -883.050 where: short stacking energy: -352.184 Base-Backbone interact. energy: 1.396 local terms energy: -395.256504 where: bonds (distance) C4'-P energy: -92.575 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -95.726 flat angles P-C4'-P energy: -62.394 tors. eta vs tors. theta energy: -89.061 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 772 Temperature: 1.350000 Total energy: -1240.807369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.807369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.725778 (E_RNA) where: Base-Base interactions energy: -863.305 where: short stacking energy: -365.591 Base-Backbone interact. energy: 3.245 local terms energy: -391.665632 where: bonds (distance) C4'-P energy: -90.289 bonds (distance) P-C4' energy: -82.543 flat angles C4'-P-C4' energy: -84.708 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -82.044 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 773 Temperature: 0.900000 Total energy: -1900.959499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.959499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.110793 (E_RNA) where: Base-Base interactions energy: -1315.591 where: short stacking energy: -567.767 Base-Backbone interact. energy: -1.120 local terms energy: -590.399702 where: bonds (distance) C4'-P energy: -104.280 bonds (distance) P-C4' energy: -110.093 flat angles C4'-P-C4' energy: -118.701 flat angles P-C4'-P energy: -80.556 tors. eta vs tors. theta energy: -176.770 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 773 Temperature: 0.950000 Total energy: -1824.594136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.594136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.252137 (E_RNA) where: Base-Base interactions energy: -1252.443 where: short stacking energy: -522.371 Base-Backbone interact. energy: -1.628 local terms energy: -571.181308 where: bonds (distance) C4'-P energy: -91.332 bonds (distance) P-C4' energy: -106.819 flat angles C4'-P-C4' energy: -128.231 flat angles P-C4'-P energy: -91.854 tors. eta vs tors. theta energy: -152.946 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 773 Temperature: 1.000000 Total energy: -1759.388591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.388591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.463851 (E_RNA) where: Base-Base interactions energy: -1250.886 where: short stacking energy: -516.558 Base-Backbone interact. energy: -0.707 local terms energy: -509.870987 where: bonds (distance) C4'-P energy: -81.167 bonds (distance) P-C4' energy: -84.926 flat angles C4'-P-C4' energy: -119.709 flat angles P-C4'-P energy: -72.927 tors. eta vs tors. theta energy: -151.141 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 773 Temperature: 1.050000 Total energy: -1655.736569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.736569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.233314 (E_RNA) where: Base-Base interactions energy: -1184.268 where: short stacking energy: -491.954 Base-Backbone interact. energy: -1.729 local terms energy: -471.236302 where: bonds (distance) C4'-P energy: -89.044 bonds (distance) P-C4' energy: -87.665 flat angles C4'-P-C4' energy: -102.873 flat angles P-C4'-P energy: -59.099 tors. eta vs tors. theta energy: -132.555 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 773 Temperature: 1.100000 Total energy: -1606.480532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.480532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.770895 (E_RNA) where: Base-Base interactions energy: -1128.519 where: short stacking energy: -461.502 Base-Backbone interact. energy: 2.273 local terms energy: -487.524645 where: bonds (distance) C4'-P energy: -87.822 bonds (distance) P-C4' energy: -98.144 flat angles C4'-P-C4' energy: -97.078 flat angles P-C4'-P energy: -75.357 tors. eta vs tors. theta energy: -129.124 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 773 Temperature: 1.150000 Total energy: -1516.886601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.886601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.633631 (E_RNA) where: Base-Base interactions energy: -1060.418 where: short stacking energy: -429.542 Base-Backbone interact. energy: 4.424 local terms energy: -470.639413 where: bonds (distance) C4'-P energy: -87.737 bonds (distance) P-C4' energy: -98.362 flat angles C4'-P-C4' energy: -98.036 flat angles P-C4'-P energy: -65.539 tors. eta vs tors. theta energy: -120.966 Dist. restrs. and SS energy: 9.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 773 Temperature: 1.200000 Total energy: -1458.887614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.887614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.300083 (E_RNA) where: Base-Base interactions energy: -1021.965 where: short stacking energy: -406.800 Base-Backbone interact. energy: 0.439 local terms energy: -438.773537 where: bonds (distance) C4'-P energy: -70.346 bonds (distance) P-C4' energy: -80.379 flat angles C4'-P-C4' energy: -101.933 flat angles P-C4'-P energy: -61.190 tors. eta vs tors. theta energy: -124.926 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 773 Temperature: 1.250000 Total energy: -1353.730924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.730924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.607769 (E_RNA) where: Base-Base interactions energy: -933.480 where: short stacking energy: -385.239 Base-Backbone interact. energy: -2.447 local terms energy: -426.680716 where: bonds (distance) C4'-P energy: -79.127 bonds (distance) P-C4' energy: -88.311 flat angles C4'-P-C4' energy: -96.147 flat angles P-C4'-P energy: -59.447 tors. eta vs tors. theta energy: -103.649 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 773 Temperature: 1.300000 Total energy: -1253.391505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.391505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.396521 (E_RNA) where: Base-Base interactions energy: -871.722 where: short stacking energy: -359.925 Base-Backbone interact. energy: 2.382 local terms energy: -394.057129 where: bonds (distance) C4'-P energy: -82.891 bonds (distance) P-C4' energy: -97.699 flat angles C4'-P-C4' energy: -79.861 flat angles P-C4'-P energy: -54.589 tors. eta vs tors. theta energy: -79.018 Dist. restrs. and SS energy: 10.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 773 Temperature: 1.350000 Total energy: -1204.787670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.787670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.516839 (E_RNA) where: Base-Base interactions energy: -838.754 where: short stacking energy: -325.975 Base-Backbone interact. energy: 0.987 local terms energy: -373.749917 where: bonds (distance) C4'-P energy: -71.072 bonds (distance) P-C4' energy: -69.466 flat angles C4'-P-C4' energy: -96.755 flat angles P-C4'-P energy: -54.196 tors. eta vs tors. theta energy: -82.260 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 774 Temperature: 0.900000 Total energy: -1896.428546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.428546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.699024 (E_RNA) where: Base-Base interactions energy: -1322.514 where: short stacking energy: -555.101 Base-Backbone interact. energy: -3.272 local terms energy: -576.913147 where: bonds (distance) C4'-P energy: -106.074 bonds (distance) P-C4' energy: -99.734 flat angles C4'-P-C4' energy: -118.536 flat angles P-C4'-P energy: -88.759 tors. eta vs tors. theta energy: -163.811 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 774 Temperature: 0.950000 Total energy: -1812.362668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.362668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.048341 (E_RNA) where: Base-Base interactions energy: -1264.576 where: short stacking energy: -558.631 Base-Backbone interact. energy: -2.273 local terms energy: -548.199552 where: bonds (distance) C4'-P energy: -92.972 bonds (distance) P-C4' energy: -99.190 flat angles C4'-P-C4' energy: -103.385 flat angles P-C4'-P energy: -79.789 tors. eta vs tors. theta energy: -172.863 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 774 Temperature: 1.000000 Total energy: -1776.981410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.981410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.010689 (E_RNA) where: Base-Base interactions energy: -1245.980 where: short stacking energy: -513.290 Base-Backbone interact. energy: -2.997 local terms energy: -531.033383 where: bonds (distance) C4'-P energy: -96.431 bonds (distance) P-C4' energy: -88.847 flat angles C4'-P-C4' energy: -107.823 flat angles P-C4'-P energy: -78.254 tors. eta vs tors. theta energy: -159.678 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 774 Temperature: 1.050000 Total energy: -1716.895930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.895930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.497361 (E_RNA) where: Base-Base interactions energy: -1193.785 where: short stacking energy: -489.776 Base-Backbone interact. energy: -0.922 local terms energy: -523.790339 where: bonds (distance) C4'-P energy: -91.714 bonds (distance) P-C4' energy: -91.452 flat angles C4'-P-C4' energy: -115.293 flat angles P-C4'-P energy: -79.269 tors. eta vs tors. theta energy: -146.063 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 774 Temperature: 1.100000 Total energy: -1625.972121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.972121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.281799 (E_RNA) where: Base-Base interactions energy: -1155.245 where: short stacking energy: -461.056 Base-Backbone interact. energy: 1.847 local terms energy: -476.884510 where: bonds (distance) C4'-P energy: -84.510 bonds (distance) P-C4' energy: -86.766 flat angles C4'-P-C4' energy: -107.279 flat angles P-C4'-P energy: -64.174 tors. eta vs tors. theta energy: -134.156 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 774 Temperature: 1.150000 Total energy: -1534.085005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.085005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.391629 (E_RNA) where: Base-Base interactions energy: -1065.319 where: short stacking energy: -439.827 Base-Backbone interact. energy: -0.899 local terms energy: -475.173778 where: bonds (distance) C4'-P energy: -93.724 bonds (distance) P-C4' energy: -91.662 flat angles C4'-P-C4' energy: -105.077 flat angles P-C4'-P energy: -58.143 tors. eta vs tors. theta energy: -126.568 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 774 Temperature: 1.200000 Total energy: -1446.954322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.954322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.441231 (E_RNA) where: Base-Base interactions energy: -1004.050 where: short stacking energy: -396.420 Base-Backbone interact. energy: -2.698 local terms energy: -445.692743 where: bonds (distance) C4'-P energy: -72.974 bonds (distance) P-C4' energy: -97.155 flat angles C4'-P-C4' energy: -99.521 flat angles P-C4'-P energy: -68.967 tors. eta vs tors. theta energy: -107.075 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 774 Temperature: 1.250000 Total energy: -1377.408206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.408206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.477439 (E_RNA) where: Base-Base interactions energy: -972.688 where: short stacking energy: -383.166 Base-Backbone interact. energy: 4.749 local terms energy: -411.538019 where: bonds (distance) C4'-P energy: -87.979 bonds (distance) P-C4' energy: -72.032 flat angles C4'-P-C4' energy: -91.874 flat angles P-C4'-P energy: -66.312 tors. eta vs tors. theta energy: -93.340 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 774 Temperature: 1.300000 Total energy: -1231.344750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.344750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.422564 (E_RNA) where: Base-Base interactions energy: -850.653 where: short stacking energy: -340.822 Base-Backbone interact. energy: 0.786 local terms energy: -388.556033 where: bonds (distance) C4'-P energy: -73.742 bonds (distance) P-C4' energy: -101.864 flat angles C4'-P-C4' energy: -75.310 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -85.122 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 774 Temperature: 1.350000 Total energy: -1210.039430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.039430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.990645 (E_RNA) where: Base-Base interactions energy: -864.562 where: short stacking energy: -337.956 Base-Backbone interact. energy: -0.313 local terms energy: -354.115782 where: bonds (distance) C4'-P energy: -80.495 bonds (distance) P-C4' energy: -68.923 flat angles C4'-P-C4' energy: -76.779 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -80.079 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 775 Temperature: 0.900000 Total energy: -1912.093875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.093875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.594900 (E_RNA) where: Base-Base interactions energy: -1336.338 where: short stacking energy: -582.837 Base-Backbone interact. energy: -2.080 local terms energy: -580.177238 where: bonds (distance) C4'-P energy: -92.367 bonds (distance) P-C4' energy: -114.274 flat angles C4'-P-C4' energy: -119.297 flat angles P-C4'-P energy: -82.547 tors. eta vs tors. theta energy: -171.692 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 775 Temperature: 0.950000 Total energy: -1809.064956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.064956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.280535 (E_RNA) where: Base-Base interactions energy: -1251.306 where: short stacking energy: -542.582 Base-Backbone interact. energy: 1.151 local terms energy: -560.125683 where: bonds (distance) C4'-P energy: -99.139 bonds (distance) P-C4' energy: -95.959 flat angles C4'-P-C4' energy: -121.360 flat angles P-C4'-P energy: -75.531 tors. eta vs tors. theta energy: -168.137 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 775 Temperature: 1.000000 Total energy: -1769.363381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.363381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.338689 (E_RNA) where: Base-Base interactions energy: -1236.349 where: short stacking energy: -525.130 Base-Backbone interact. energy: -1.108 local terms energy: -532.881192 where: bonds (distance) C4'-P energy: -83.475 bonds (distance) P-C4' energy: -105.900 flat angles C4'-P-C4' energy: -117.549 flat angles P-C4'-P energy: -67.318 tors. eta vs tors. theta energy: -158.639 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 775 Temperature: 1.050000 Total energy: -1667.480391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.480391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.356072 (E_RNA) where: Base-Base interactions energy: -1162.361 where: short stacking energy: -478.912 Base-Backbone interact. energy: -1.260 local terms energy: -505.735399 where: bonds (distance) C4'-P energy: -85.608 bonds (distance) P-C4' energy: -89.579 flat angles C4'-P-C4' energy: -114.392 flat angles P-C4'-P energy: -78.665 tors. eta vs tors. theta energy: -137.491 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 775 Temperature: 1.100000 Total energy: -1615.186928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.186928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.354180 (E_RNA) where: Base-Base interactions energy: -1134.468 where: short stacking energy: -470.112 Base-Backbone interact. energy: -0.317 local terms energy: -487.569718 where: bonds (distance) C4'-P energy: -85.136 bonds (distance) P-C4' energy: -111.799 flat angles C4'-P-C4' energy: -98.359 flat angles P-C4'-P energy: -57.674 tors. eta vs tors. theta energy: -134.602 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 775 Temperature: 1.150000 Total energy: -1567.422024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.422024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.417739 (E_RNA) where: Base-Base interactions energy: -1086.039 where: short stacking energy: -449.503 Base-Backbone interact. energy: -3.428 local terms energy: -484.950948 where: bonds (distance) C4'-P energy: -95.774 bonds (distance) P-C4' energy: -86.339 flat angles C4'-P-C4' energy: -100.138 flat angles P-C4'-P energy: -58.260 tors. eta vs tors. theta energy: -144.440 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 775 Temperature: 1.200000 Total energy: -1453.871145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.871145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.532492 (E_RNA) where: Base-Base interactions energy: -1030.201 where: short stacking energy: -406.265 Base-Backbone interact. energy: -3.230 local terms energy: -424.101590 where: bonds (distance) C4'-P energy: -77.173 bonds (distance) P-C4' energy: -94.132 flat angles C4'-P-C4' energy: -95.065 flat angles P-C4'-P energy: -51.651 tors. eta vs tors. theta energy: -106.080 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 775 Temperature: 1.250000 Total energy: -1382.397680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.397680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.091599 (E_RNA) where: Base-Base interactions energy: -966.291 where: short stacking energy: -368.489 Base-Backbone interact. energy: 0.412 local terms energy: -418.212796 where: bonds (distance) C4'-P energy: -92.210 bonds (distance) P-C4' energy: -74.858 flat angles C4'-P-C4' energy: -101.088 flat angles P-C4'-P energy: -58.179 tors. eta vs tors. theta energy: -91.877 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 775 Temperature: 1.300000 Total energy: -1242.044909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.044909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.478558 (E_RNA) where: Base-Base interactions energy: -836.002 where: short stacking energy: -338.394 Base-Backbone interact. energy: 1.598 local terms energy: -415.074278 where: bonds (distance) C4'-P energy: -85.729 bonds (distance) P-C4' energy: -92.294 flat angles C4'-P-C4' energy: -88.111 flat angles P-C4'-P energy: -69.227 tors. eta vs tors. theta energy: -79.713 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 775 Temperature: 1.350000 Total energy: -1226.972639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.972639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.940713 (E_RNA) where: Base-Base interactions energy: -876.174 where: short stacking energy: -335.029 Base-Backbone interact. energy: -4.367 local terms energy: -353.399553 where: bonds (distance) C4'-P energy: -76.954 bonds (distance) P-C4' energy: -72.559 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -87.491 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 776 Temperature: 0.900000 Total energy: -1853.584359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.584359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.996138 (E_RNA) where: Base-Base interactions energy: -1267.623 where: short stacking energy: -565.578 Base-Backbone interact. energy: -3.038 local terms energy: -584.335226 where: bonds (distance) C4'-P energy: -104.933 bonds (distance) P-C4' energy: -105.222 flat angles C4'-P-C4' energy: -118.661 flat angles P-C4'-P energy: -82.835 tors. eta vs tors. theta energy: -172.684 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 776 Temperature: 0.950000 Total energy: -1851.541011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.541011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.248002 (E_RNA) where: Base-Base interactions energy: -1289.453 where: short stacking energy: -548.546 Base-Backbone interact. energy: -2.044 local terms energy: -566.751043 where: bonds (distance) C4'-P energy: -106.763 bonds (distance) P-C4' energy: -94.200 flat angles C4'-P-C4' energy: -118.555 flat angles P-C4'-P energy: -75.703 tors. eta vs tors. theta energy: -171.530 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 776 Temperature: 1.000000 Total energy: -1731.114086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.114086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.500673 (E_RNA) where: Base-Base interactions energy: -1212.240 where: short stacking energy: -489.222 Base-Backbone interact. energy: -2.176 local terms energy: -518.084493 where: bonds (distance) C4'-P energy: -103.411 bonds (distance) P-C4' energy: -91.207 flat angles C4'-P-C4' energy: -107.113 flat angles P-C4'-P energy: -70.394 tors. eta vs tors. theta energy: -145.960 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 776 Temperature: 1.050000 Total energy: -1731.001699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.001699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.284911 (E_RNA) where: Base-Base interactions energy: -1205.315 where: short stacking energy: -480.298 Base-Backbone interact. energy: 8.149 local terms energy: -535.119588 where: bonds (distance) C4'-P energy: -102.547 bonds (distance) P-C4' energy: -97.091 flat angles C4'-P-C4' energy: -111.583 flat angles P-C4'-P energy: -75.502 tors. eta vs tors. theta energy: -148.396 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 776 Temperature: 1.100000 Total energy: -1617.321038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.321038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.752401 (E_RNA) where: Base-Base interactions energy: -1098.497 where: short stacking energy: -464.835 Base-Backbone interact. energy: -1.720 local terms energy: -522.535983 where: bonds (distance) C4'-P energy: -94.972 bonds (distance) P-C4' energy: -106.222 flat angles C4'-P-C4' energy: -104.455 flat angles P-C4'-P energy: -68.949 tors. eta vs tors. theta energy: -147.939 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 776 Temperature: 1.150000 Total energy: -1532.678339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.678339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.978960 (E_RNA) where: Base-Base interactions energy: -1042.494 where: short stacking energy: -427.594 Base-Backbone interact. energy: 1.401 local terms energy: -495.885844 where: bonds (distance) C4'-P energy: -87.302 bonds (distance) P-C4' energy: -110.054 flat angles C4'-P-C4' energy: -105.853 flat angles P-C4'-P energy: -71.836 tors. eta vs tors. theta energy: -120.841 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 776 Temperature: 1.200000 Total energy: -1446.869039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.869039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.107483 (E_RNA) where: Base-Base interactions energy: -1003.801 where: short stacking energy: -407.729 Base-Backbone interact. energy: -1.369 local terms energy: -445.937425 where: bonds (distance) C4'-P energy: -84.793 bonds (distance) P-C4' energy: -95.374 flat angles C4'-P-C4' energy: -92.862 flat angles P-C4'-P energy: -70.354 tors. eta vs tors. theta energy: -102.555 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 776 Temperature: 1.250000 Total energy: -1391.391204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.391204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.294048 (E_RNA) where: Base-Base interactions energy: -980.631 where: short stacking energy: -386.374 Base-Backbone interact. energy: -2.996 local terms energy: -409.667191 where: bonds (distance) C4'-P energy: -85.023 bonds (distance) P-C4' energy: -80.511 flat angles C4'-P-C4' energy: -96.491 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -97.885 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 776 Temperature: 1.300000 Total energy: -1277.946660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.946660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.353592 (E_RNA) where: Base-Base interactions energy: -907.422 where: short stacking energy: -379.546 Base-Backbone interact. energy: -0.975 local terms energy: -380.957031 where: bonds (distance) C4'-P energy: -70.196 bonds (distance) P-C4' energy: -85.012 flat angles C4'-P-C4' energy: -82.907 flat angles P-C4'-P energy: -51.640 tors. eta vs tors. theta energy: -91.201 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 776 Temperature: 1.350000 Total energy: -1242.520845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.520845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.986334 (E_RNA) where: Base-Base interactions energy: -857.351 where: short stacking energy: -355.696 Base-Backbone interact. energy: -2.512 local terms energy: -396.123683 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -91.080 flat angles C4'-P-C4' energy: -102.031 flat angles P-C4'-P energy: -55.723 tors. eta vs tors. theta energy: -86.575 Dist. restrs. and SS energy: 13.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 777 Temperature: 0.900000 Total energy: -1850.713384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.713384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.630379 (E_RNA) where: Base-Base interactions energy: -1275.949 where: short stacking energy: -559.279 Base-Backbone interact. energy: -1.234 local terms energy: -575.447900 where: bonds (distance) C4'-P energy: -92.241 bonds (distance) P-C4' energy: -113.050 flat angles C4'-P-C4' energy: -126.899 flat angles P-C4'-P energy: -72.285 tors. eta vs tors. theta energy: -170.972 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 777 Temperature: 0.950000 Total energy: -1881.541939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.541939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.257985 (E_RNA) where: Base-Base interactions energy: -1312.064 where: short stacking energy: -569.474 Base-Backbone interact. energy: -2.702 local terms energy: -573.491859 where: bonds (distance) C4'-P energy: -96.609 bonds (distance) P-C4' energy: -97.011 flat angles C4'-P-C4' energy: -126.216 flat angles P-C4'-P energy: -84.688 tors. eta vs tors. theta energy: -168.967 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 777 Temperature: 1.000000 Total energy: -1732.077859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.077859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.778264 (E_RNA) where: Base-Base interactions energy: -1209.834 where: short stacking energy: -499.932 Base-Backbone interact. energy: -1.145 local terms energy: -523.799965 where: bonds (distance) C4'-P energy: -102.698 bonds (distance) P-C4' energy: -102.922 flat angles C4'-P-C4' energy: -98.943 flat angles P-C4'-P energy: -70.905 tors. eta vs tors. theta energy: -148.332 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 777 Temperature: 1.050000 Total energy: -1717.009622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.009622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.952014 (E_RNA) where: Base-Base interactions energy: -1206.485 where: short stacking energy: -521.243 Base-Backbone interact. energy: 6.080 local terms energy: -517.546276 where: bonds (distance) C4'-P energy: -95.059 bonds (distance) P-C4' energy: -81.773 flat angles C4'-P-C4' energy: -111.631 flat angles P-C4'-P energy: -77.807 tors. eta vs tors. theta energy: -151.276 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 777 Temperature: 1.100000 Total energy: -1607.053872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.053872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.861975 (E_RNA) where: Base-Base interactions energy: -1104.335 where: short stacking energy: -462.214 Base-Backbone interact. energy: -0.392 local terms energy: -512.135115 where: bonds (distance) C4'-P energy: -98.673 bonds (distance) P-C4' energy: -94.017 flat angles C4'-P-C4' energy: -115.862 flat angles P-C4'-P energy: -67.599 tors. eta vs tors. theta energy: -135.984 Dist. restrs. and SS energy: 9.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 777 Temperature: 1.150000 Total energy: -1523.150466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.150466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.329566 (E_RNA) where: Base-Base interactions energy: -1064.304 where: short stacking energy: -427.664 Base-Backbone interact. energy: -1.453 local terms energy: -461.572287 where: bonds (distance) C4'-P energy: -89.531 bonds (distance) P-C4' energy: -84.066 flat angles C4'-P-C4' energy: -103.059 flat angles P-C4'-P energy: -64.645 tors. eta vs tors. theta energy: -120.271 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 777 Temperature: 1.200000 Total energy: -1465.463677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.463677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.018358 (E_RNA) where: Base-Base interactions energy: -1039.141 where: short stacking energy: -416.284 Base-Backbone interact. energy: -2.477 local terms energy: -425.399716 where: bonds (distance) C4'-P energy: -75.759 bonds (distance) P-C4' energy: -81.402 flat angles C4'-P-C4' energy: -95.844 flat angles P-C4'-P energy: -67.460 tors. eta vs tors. theta energy: -104.935 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 777 Temperature: 1.250000 Total energy: -1298.252290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.252290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.376125 (E_RNA) where: Base-Base interactions energy: -924.352 where: short stacking energy: -373.342 Base-Backbone interact. energy: 2.078 local terms energy: -385.101957 where: bonds (distance) C4'-P energy: -67.998 bonds (distance) P-C4' energy: -79.346 flat angles C4'-P-C4' energy: -103.575 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -94.069 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 777 Temperature: 1.300000 Total energy: -1306.943725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.943725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.433015 (E_RNA) where: Base-Base interactions energy: -942.749 where: short stacking energy: -366.869 Base-Backbone interact. energy: -0.222 local terms energy: -365.462275 where: bonds (distance) C4'-P energy: -70.998 bonds (distance) P-C4' energy: -70.701 flat angles C4'-P-C4' energy: -81.594 flat angles P-C4'-P energy: -57.126 tors. eta vs tors. theta energy: -85.043 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 777 Temperature: 1.350000 Total energy: -1208.374749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.374749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.020670 (E_RNA) where: Base-Base interactions energy: -866.837 where: short stacking energy: -342.362 Base-Backbone interact. energy: 6.917 local terms energy: -361.100772 where: bonds (distance) C4'-P energy: -76.491 bonds (distance) P-C4' energy: -88.894 flat angles C4'-P-C4' energy: -76.462 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -85.856 Dist. restrs. and SS energy: 12.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 778 Temperature: 0.900000 Total energy: -1912.500876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.500876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.562934 (E_RNA) where: Base-Base interactions energy: -1346.187 where: short stacking energy: -597.468 Base-Backbone interact. energy: -2.031 local terms energy: -571.344755 where: bonds (distance) C4'-P energy: -103.880 bonds (distance) P-C4' energy: -98.651 flat angles C4'-P-C4' energy: -116.207 flat angles P-C4'-P energy: -75.500 tors. eta vs tors. theta energy: -177.107 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 778 Temperature: 0.950000 Total energy: -1805.075913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.075913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.143939 (E_RNA) where: Base-Base interactions energy: -1245.766 where: short stacking energy: -531.353 Base-Backbone interact. energy: -1.384 local terms energy: -559.994141 where: bonds (distance) C4'-P energy: -98.283 bonds (distance) P-C4' energy: -91.245 flat angles C4'-P-C4' energy: -120.911 flat angles P-C4'-P energy: -89.943 tors. eta vs tors. theta energy: -159.612 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 778 Temperature: 1.000000 Total energy: -1768.250823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.250823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.959381 (E_RNA) where: Base-Base interactions energy: -1191.044 where: short stacking energy: -504.701 Base-Backbone interact. energy: -2.434 local terms energy: -576.481429 where: bonds (distance) C4'-P energy: -105.648 bonds (distance) P-C4' energy: -115.411 flat angles C4'-P-C4' energy: -115.837 flat angles P-C4'-P energy: -82.211 tors. eta vs tors. theta energy: -157.374 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 778 Temperature: 1.050000 Total energy: -1703.844397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.844397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.794754 (E_RNA) where: Base-Base interactions energy: -1193.237 where: short stacking energy: -504.454 Base-Backbone interact. energy: 1.310 local terms energy: -513.867184 where: bonds (distance) C4'-P energy: -85.625 bonds (distance) P-C4' energy: -101.960 flat angles C4'-P-C4' energy: -111.044 flat angles P-C4'-P energy: -64.262 tors. eta vs tors. theta energy: -150.975 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 778 Temperature: 1.100000 Total energy: -1573.240729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.240729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.227432 (E_RNA) where: Base-Base interactions energy: -1093.835 where: short stacking energy: -454.185 Base-Backbone interact. energy: -1.305 local terms energy: -487.087244 where: bonds (distance) C4'-P energy: -76.388 bonds (distance) P-C4' energy: -100.752 flat angles C4'-P-C4' energy: -101.919 flat angles P-C4'-P energy: -59.031 tors. eta vs tors. theta energy: -148.996 Dist. restrs. and SS energy: 8.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 778 Temperature: 1.150000 Total energy: -1568.880440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.880440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.600239 (E_RNA) where: Base-Base interactions energy: -1087.207 where: short stacking energy: -450.015 Base-Backbone interact. energy: 1.114 local terms energy: -487.507184 where: bonds (distance) C4'-P energy: -96.516 bonds (distance) P-C4' energy: -87.753 flat angles C4'-P-C4' energy: -117.488 flat angles P-C4'-P energy: -69.490 tors. eta vs tors. theta energy: -116.260 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 778 Temperature: 1.200000 Total energy: -1473.668568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.668568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.270580 (E_RNA) where: Base-Base interactions energy: -1009.170 where: short stacking energy: -421.494 Base-Backbone interact. energy: -0.878 local terms energy: -465.222722 where: bonds (distance) C4'-P energy: -86.646 bonds (distance) P-C4' energy: -93.039 flat angles C4'-P-C4' energy: -100.024 flat angles P-C4'-P energy: -66.478 tors. eta vs tors. theta energy: -119.036 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 778 Temperature: 1.250000 Total energy: -1326.633466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.633466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.439853 (E_RNA) where: Base-Base interactions energy: -922.740 where: short stacking energy: -377.256 Base-Backbone interact. energy: -0.366 local terms energy: -415.333782 where: bonds (distance) C4'-P energy: -82.373 bonds (distance) P-C4' energy: -86.056 flat angles C4'-P-C4' energy: -97.483 flat angles P-C4'-P energy: -51.298 tors. eta vs tors. theta energy: -98.123 Dist. restrs. and SS energy: 11.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 778 Temperature: 1.300000 Total energy: -1299.511994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.511994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.583982 (E_RNA) where: Base-Base interactions energy: -908.975 where: short stacking energy: -359.557 Base-Backbone interact. energy: 2.023 local terms energy: -397.632418 where: bonds (distance) C4'-P energy: -65.767 bonds (distance) P-C4' energy: -88.820 flat angles C4'-P-C4' energy: -94.475 flat angles P-C4'-P energy: -52.117 tors. eta vs tors. theta energy: -96.453 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 778 Temperature: 1.350000 Total energy: -1214.427307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.427307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.766166 (E_RNA) where: Base-Base interactions energy: -832.943 where: short stacking energy: -339.899 Base-Backbone interact. energy: -0.406 local terms energy: -398.417461 where: bonds (distance) C4'-P energy: -64.837 bonds (distance) P-C4' energy: -98.375 flat angles C4'-P-C4' energy: -99.517 flat angles P-C4'-P energy: -53.193 tors. eta vs tors. theta energy: -82.495 Dist. restrs. and SS energy: 17.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 779 Temperature: 0.900000 Total energy: -1936.122220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.122220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.085699 (E_RNA) where: Base-Base interactions energy: -1350.422 where: short stacking energy: -586.442 Base-Backbone interact. energy: -2.457 local terms energy: -591.206399 where: bonds (distance) C4'-P energy: -99.750 bonds (distance) P-C4' energy: -97.587 flat angles C4'-P-C4' energy: -126.249 flat angles P-C4'-P energy: -87.397 tors. eta vs tors. theta energy: -180.224 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 779 Temperature: 0.950000 Total energy: -1805.069822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.069822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.520174 (E_RNA) where: Base-Base interactions energy: -1232.452 where: short stacking energy: -533.392 Base-Backbone interact. energy: -0.679 local terms energy: -573.388703 where: bonds (distance) C4'-P energy: -105.509 bonds (distance) P-C4' energy: -110.361 flat angles C4'-P-C4' energy: -119.645 flat angles P-C4'-P energy: -77.664 tors. eta vs tors. theta energy: -160.210 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 779 Temperature: 1.000000 Total energy: -1778.840086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.840086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.232349 (E_RNA) where: Base-Base interactions energy: -1237.725 where: short stacking energy: -541.757 Base-Backbone interact. energy: -1.553 local terms energy: -540.953886 where: bonds (distance) C4'-P energy: -88.872 bonds (distance) P-C4' energy: -106.562 flat angles C4'-P-C4' energy: -112.276 flat angles P-C4'-P energy: -84.806 tors. eta vs tors. theta energy: -148.438 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 779 Temperature: 1.050000 Total energy: -1728.928473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.928473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.821317 (E_RNA) where: Base-Base interactions energy: -1225.555 where: short stacking energy: -526.659 Base-Backbone interact. energy: 1.592 local terms energy: -506.858356 where: bonds (distance) C4'-P energy: -81.694 bonds (distance) P-C4' energy: -106.083 flat angles C4'-P-C4' energy: -99.059 flat angles P-C4'-P energy: -71.424 tors. eta vs tors. theta energy: -148.599 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 779 Temperature: 1.100000 Total energy: -1564.703154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.703154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.549458 (E_RNA) where: Base-Base interactions energy: -1083.163 where: short stacking energy: -454.541 Base-Backbone interact. energy: 0.339 local terms energy: -486.725315 where: bonds (distance) C4'-P energy: -98.513 bonds (distance) P-C4' energy: -86.464 flat angles C4'-P-C4' energy: -100.676 flat angles P-C4'-P energy: -61.563 tors. eta vs tors. theta energy: -139.510 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 779 Temperature: 1.150000 Total energy: -1554.005134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.005134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.658812 (E_RNA) where: Base-Base interactions energy: -1101.379 where: short stacking energy: -454.486 Base-Backbone interact. energy: 2.312 local terms energy: -460.591698 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -94.589 flat angles C4'-P-C4' energy: -106.609 flat angles P-C4'-P energy: -64.847 tors. eta vs tors. theta energy: -124.754 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 779 Temperature: 1.200000 Total energy: -1486.290615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.290615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.570783 (E_RNA) where: Base-Base interactions energy: -1031.746 where: short stacking energy: -420.607 Base-Backbone interact. energy: 8.477 local terms energy: -464.301142 where: bonds (distance) C4'-P energy: -102.011 bonds (distance) P-C4' energy: -84.730 flat angles C4'-P-C4' energy: -98.624 flat angles P-C4'-P energy: -64.989 tors. eta vs tors. theta energy: -113.948 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 779 Temperature: 1.250000 Total energy: -1371.294104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.294104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.321449 (E_RNA) where: Base-Base interactions energy: -955.962 where: short stacking energy: -369.483 Base-Backbone interact. energy: -0.569 local terms energy: -415.791214 where: bonds (distance) C4'-P energy: -92.561 bonds (distance) P-C4' energy: -92.346 flat angles C4'-P-C4' energy: -80.496 flat angles P-C4'-P energy: -67.395 tors. eta vs tors. theta energy: -82.993 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 779 Temperature: 1.300000 Total energy: -1234.064108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.064108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.672573 (E_RNA) where: Base-Base interactions energy: -883.904 where: short stacking energy: -333.244 Base-Backbone interact. energy: -3.108 local terms energy: -354.660339 where: bonds (distance) C4'-P energy: -61.844 bonds (distance) P-C4' energy: -76.332 flat angles C4'-P-C4' energy: -82.489 flat angles P-C4'-P energy: -54.063 tors. eta vs tors. theta energy: -79.933 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 779 Temperature: 1.350000 Total energy: -1259.553863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.553863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.815792 (E_RNA) where: Base-Base interactions energy: -856.431 where: short stacking energy: -330.069 Base-Backbone interact. energy: 0.717 local terms energy: -410.101467 where: bonds (distance) C4'-P energy: -103.093 bonds (distance) P-C4' energy: -70.026 flat angles C4'-P-C4' energy: -100.352 flat angles P-C4'-P energy: -51.751 tors. eta vs tors. theta energy: -84.880 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 780 Temperature: 0.900000 Total energy: -1906.448720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.448720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.686636 (E_RNA) where: Base-Base interactions energy: -1326.047 where: short stacking energy: -574.966 Base-Backbone interact. energy: -1.554 local terms energy: -586.086039 where: bonds (distance) C4'-P energy: -104.025 bonds (distance) P-C4' energy: -108.240 flat angles C4'-P-C4' energy: -121.947 flat angles P-C4'-P energy: -83.981 tors. eta vs tors. theta energy: -167.893 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 780 Temperature: 0.950000 Total energy: -1793.599887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.599887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.511876 (E_RNA) where: Base-Base interactions energy: -1235.419 where: short stacking energy: -522.681 Base-Backbone interact. energy: -3.231 local terms energy: -556.861607 where: bonds (distance) C4'-P energy: -103.696 bonds (distance) P-C4' energy: -101.674 flat angles C4'-P-C4' energy: -115.588 flat angles P-C4'-P energy: -83.990 tors. eta vs tors. theta energy: -151.914 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 780 Temperature: 1.000000 Total energy: -1808.047521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.047521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.511405 (E_RNA) where: Base-Base interactions energy: -1255.400 where: short stacking energy: -528.616 Base-Backbone interact. energy: -2.271 local terms energy: -551.840967 where: bonds (distance) C4'-P energy: -87.535 bonds (distance) P-C4' energy: -104.651 flat angles C4'-P-C4' energy: -118.974 flat angles P-C4'-P energy: -88.004 tors. eta vs tors. theta energy: -152.677 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 780 Temperature: 1.050000 Total energy: -1721.316294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.316294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.124428 (E_RNA) where: Base-Base interactions energy: -1175.535 where: short stacking energy: -498.506 Base-Backbone interact. energy: 4.681 local terms energy: -552.269997 where: bonds (distance) C4'-P energy: -102.503 bonds (distance) P-C4' energy: -109.572 flat angles C4'-P-C4' energy: -113.894 flat angles P-C4'-P energy: -77.080 tors. eta vs tors. theta energy: -149.221 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 780 Temperature: 1.100000 Total energy: -1549.920637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.920637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.430716 (E_RNA) where: Base-Base interactions energy: -1070.875 where: short stacking energy: -439.569 Base-Backbone interact. energy: -0.291 local terms energy: -483.264260 where: bonds (distance) C4'-P energy: -96.338 bonds (distance) P-C4' energy: -94.543 flat angles C4'-P-C4' energy: -102.452 flat angles P-C4'-P energy: -65.627 tors. eta vs tors. theta energy: -124.304 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 780 Temperature: 1.150000 Total energy: -1533.468431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.468431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.578890 (E_RNA) where: Base-Base interactions energy: -1047.260 where: short stacking energy: -419.830 Base-Backbone interact. energy: -2.831 local terms energy: -488.488437 where: bonds (distance) C4'-P energy: -100.159 bonds (distance) P-C4' energy: -98.094 flat angles C4'-P-C4' energy: -111.685 flat angles P-C4'-P energy: -60.318 tors. eta vs tors. theta energy: -118.231 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 780 Temperature: 1.200000 Total energy: -1494.479178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.479178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.581635 (E_RNA) where: Base-Base interactions energy: -1016.435 where: short stacking energy: -406.745 Base-Backbone interact. energy: -0.982 local terms energy: -479.164834 where: bonds (distance) C4'-P energy: -86.409 bonds (distance) P-C4' energy: -98.866 flat angles C4'-P-C4' energy: -103.390 flat angles P-C4'-P energy: -71.605 tors. eta vs tors. theta energy: -118.895 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 780 Temperature: 1.250000 Total energy: -1393.780051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.780051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.291516 (E_RNA) where: Base-Base interactions energy: -966.214 where: short stacking energy: -388.446 Base-Backbone interact. energy: 1.426 local terms energy: -430.503469 where: bonds (distance) C4'-P energy: -90.440 bonds (distance) P-C4' energy: -103.217 flat angles C4'-P-C4' energy: -85.119 flat angles P-C4'-P energy: -55.103 tors. eta vs tors. theta energy: -96.624 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 780 Temperature: 1.300000 Total energy: -1233.586473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.586473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.072765 (E_RNA) where: Base-Base interactions energy: -877.012 where: short stacking energy: -334.251 Base-Backbone interact. energy: 3.862 local terms energy: -366.922239 where: bonds (distance) C4'-P energy: -73.176 bonds (distance) P-C4' energy: -77.751 flat angles C4'-P-C4' energy: -91.660 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -83.747 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 780 Temperature: 1.350000 Total energy: -1211.881957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.881957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.618892 (E_RNA) where: Base-Base interactions energy: -845.025 where: short stacking energy: -341.760 Base-Backbone interact. energy: -1.144 local terms energy: -379.449740 where: bonds (distance) C4'-P energy: -67.919 bonds (distance) P-C4' energy: -69.851 flat angles C4'-P-C4' energy: -86.021 flat angles P-C4'-P energy: -69.705 tors. eta vs tors. theta energy: -85.954 Dist. restrs. and SS energy: 13.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 781 Temperature: 0.900000 Total energy: -1934.957149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.957149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.678261 (E_RNA) where: Base-Base interactions energy: -1327.450 where: short stacking energy: -575.694 Base-Backbone interact. energy: -1.170 local terms energy: -613.058902 where: bonds (distance) C4'-P energy: -118.498 bonds (distance) P-C4' energy: -99.072 flat angles C4'-P-C4' energy: -130.109 flat angles P-C4'-P energy: -86.804 tors. eta vs tors. theta energy: -178.576 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 781 Temperature: 0.950000 Total energy: -1758.348518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.348518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.197118 (E_RNA) where: Base-Base interactions energy: -1206.501 where: short stacking energy: -502.281 Base-Backbone interact. energy: -2.975 local terms energy: -549.721173 where: bonds (distance) C4'-P energy: -102.763 bonds (distance) P-C4' energy: -102.398 flat angles C4'-P-C4' energy: -120.440 flat angles P-C4'-P energy: -69.323 tors. eta vs tors. theta energy: -154.797 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 781 Temperature: 1.000000 Total energy: -1793.765271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.765271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.176072 (E_RNA) where: Base-Base interactions energy: -1238.680 where: short stacking energy: -539.171 Base-Backbone interact. energy: -2.791 local terms energy: -553.705403 where: bonds (distance) C4'-P energy: -85.941 bonds (distance) P-C4' energy: -112.186 flat angles C4'-P-C4' energy: -115.469 flat angles P-C4'-P energy: -68.451 tors. eta vs tors. theta energy: -171.660 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 781 Temperature: 1.050000 Total energy: -1718.445820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.445820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.386363 (E_RNA) where: Base-Base interactions energy: -1175.155 where: short stacking energy: -501.586 Base-Backbone interact. energy: -2.830 local terms energy: -542.401939 where: bonds (distance) C4'-P energy: -95.588 bonds (distance) P-C4' energy: -101.001 flat angles C4'-P-C4' energy: -118.717 flat angles P-C4'-P energy: -76.266 tors. eta vs tors. theta energy: -150.830 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 781 Temperature: 1.100000 Total energy: -1591.433734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.433734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.877109 (E_RNA) where: Base-Base interactions energy: -1105.361 where: short stacking energy: -457.629 Base-Backbone interact. energy: -1.743 local terms energy: -489.773097 where: bonds (distance) C4'-P energy: -97.525 bonds (distance) P-C4' energy: -89.845 flat angles C4'-P-C4' energy: -112.025 flat angles P-C4'-P energy: -68.350 tors. eta vs tors. theta energy: -122.027 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 781 Temperature: 1.150000 Total energy: -1491.169237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.169237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.881836 (E_RNA) where: Base-Base interactions energy: -1013.977 where: short stacking energy: -397.919 Base-Backbone interact. energy: -4.025 local terms energy: -477.879188 where: bonds (distance) C4'-P energy: -91.830 bonds (distance) P-C4' energy: -106.591 flat angles C4'-P-C4' energy: -106.229 flat angles P-C4'-P energy: -62.256 tors. eta vs tors. theta energy: -110.973 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 781 Temperature: 1.200000 Total energy: -1494.856911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.856911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.111123 (E_RNA) where: Base-Base interactions energy: -1032.279 where: short stacking energy: -433.612 Base-Backbone interact. energy: 2.002 local terms energy: -467.834317 where: bonds (distance) C4'-P energy: -85.263 bonds (distance) P-C4' energy: -85.621 flat angles C4'-P-C4' energy: -104.019 flat angles P-C4'-P energy: -66.950 tors. eta vs tors. theta energy: -125.981 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 781 Temperature: 1.250000 Total energy: -1386.662396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.662396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.698336 (E_RNA) where: Base-Base interactions energy: -962.355 where: short stacking energy: -355.323 Base-Backbone interact. energy: 1.664 local terms energy: -432.007843 where: bonds (distance) C4'-P energy: -90.054 bonds (distance) P-C4' energy: -93.864 flat angles C4'-P-C4' energy: -92.685 flat angles P-C4'-P energy: -54.687 tors. eta vs tors. theta energy: -100.717 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 781 Temperature: 1.300000 Total energy: -1357.286294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.286294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.392161 (E_RNA) where: Base-Base interactions energy: -972.934 where: short stacking energy: -374.265 Base-Backbone interact. energy: 2.265 local terms energy: -389.722729 where: bonds (distance) C4'-P energy: -76.923 bonds (distance) P-C4' energy: -74.186 flat angles C4'-P-C4' energy: -87.539 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -94.546 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 781 Temperature: 1.350000 Total energy: -1168.718115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.718115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.951811 (E_RNA) where: Base-Base interactions energy: -824.818 where: short stacking energy: -351.711 Base-Backbone interact. energy: -4.265 local terms energy: -354.869281 where: bonds (distance) C4'-P energy: -71.311 bonds (distance) P-C4' energy: -68.881 flat angles C4'-P-C4' energy: -77.185 flat angles P-C4'-P energy: -60.205 tors. eta vs tors. theta energy: -77.287 Dist. restrs. and SS energy: 15.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 782 Temperature: 0.900000 Total energy: -1893.480470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.480470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.794892 (E_RNA) where: Base-Base interactions energy: -1319.603 where: short stacking energy: -565.925 Base-Backbone interact. energy: -1.326 local terms energy: -579.865688 where: bonds (distance) C4'-P energy: -111.430 bonds (distance) P-C4' energy: -99.380 flat angles C4'-P-C4' energy: -122.455 flat angles P-C4'-P energy: -76.189 tors. eta vs tors. theta energy: -170.411 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 782 Temperature: 0.950000 Total energy: -1804.712690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.712690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.092959 (E_RNA) where: Base-Base interactions energy: -1260.778 where: short stacking energy: -550.739 Base-Backbone interact. energy: -3.184 local terms energy: -542.131254 where: bonds (distance) C4'-P energy: -86.665 bonds (distance) P-C4' energy: -89.282 flat angles C4'-P-C4' energy: -125.270 flat angles P-C4'-P energy: -76.845 tors. eta vs tors. theta energy: -164.068 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 782 Temperature: 1.000000 Total energy: -1767.625458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.625458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.869212 (E_RNA) where: Base-Base interactions energy: -1208.138 where: short stacking energy: -525.764 Base-Backbone interact. energy: -0.550 local terms energy: -560.180972 where: bonds (distance) C4'-P energy: -96.829 bonds (distance) P-C4' energy: -101.631 flat angles C4'-P-C4' energy: -119.701 flat angles P-C4'-P energy: -79.836 tors. eta vs tors. theta energy: -162.184 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 782 Temperature: 1.050000 Total energy: -1684.986382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.986382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.646870 (E_RNA) where: Base-Base interactions energy: -1186.670 where: short stacking energy: -505.051 Base-Backbone interact. energy: -0.904 local terms energy: -499.072580 where: bonds (distance) C4'-P energy: -80.271 bonds (distance) P-C4' energy: -109.279 flat angles C4'-P-C4' energy: -103.761 flat angles P-C4'-P energy: -67.680 tors. eta vs tors. theta energy: -138.082 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 782 Temperature: 1.100000 Total energy: -1597.860568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.860568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.207433 (E_RNA) where: Base-Base interactions energy: -1109.622 where: short stacking energy: -464.724 Base-Backbone interact. energy: -3.331 local terms energy: -489.254735 where: bonds (distance) C4'-P energy: -89.469 bonds (distance) P-C4' energy: -105.851 flat angles C4'-P-C4' energy: -99.308 flat angles P-C4'-P energy: -64.298 tors. eta vs tors. theta energy: -130.328 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 782 Temperature: 1.150000 Total energy: -1479.130911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.130911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.849332 (E_RNA) where: Base-Base interactions energy: -998.540 where: short stacking energy: -385.539 Base-Backbone interact. energy: -4.017 local terms energy: -480.292680 where: bonds (distance) C4'-P energy: -98.650 bonds (distance) P-C4' energy: -94.030 flat angles C4'-P-C4' energy: -107.930 flat angles P-C4'-P energy: -68.161 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 782 Temperature: 1.200000 Total energy: -1499.550021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.550021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.501946 (E_RNA) where: Base-Base interactions energy: -1063.621 where: short stacking energy: -432.908 Base-Backbone interact. energy: -2.553 local terms energy: -435.327698 where: bonds (distance) C4'-P energy: -86.647 bonds (distance) P-C4' energy: -101.400 flat angles C4'-P-C4' energy: -81.816 flat angles P-C4'-P energy: -52.695 tors. eta vs tors. theta energy: -112.770 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 782 Temperature: 1.250000 Total energy: -1326.710214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.710214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.696745 (E_RNA) where: Base-Base interactions energy: -908.603 where: short stacking energy: -353.147 Base-Backbone interact. energy: 0.652 local terms energy: -422.745767 where: bonds (distance) C4'-P energy: -97.488 bonds (distance) P-C4' energy: -95.639 flat angles C4'-P-C4' energy: -92.190 flat angles P-C4'-P energy: -52.480 tors. eta vs tors. theta energy: -84.949 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 782 Temperature: 1.300000 Total energy: -1249.711636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.711636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.305274 (E_RNA) where: Base-Base interactions energy: -849.097 where: short stacking energy: -327.799 Base-Backbone interact. energy: 5.342 local terms energy: -417.550302 where: bonds (distance) C4'-P energy: -85.916 bonds (distance) P-C4' energy: -98.945 flat angles C4'-P-C4' energy: -90.882 flat angles P-C4'-P energy: -54.148 tors. eta vs tors. theta energy: -87.659 Dist. restrs. and SS energy: 11.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 782 Temperature: 1.350000 Total energy: -1259.501745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.501745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.871111 (E_RNA) where: Base-Base interactions energy: -866.079 where: short stacking energy: -339.341 Base-Backbone interact. energy: 1.646 local terms energy: -400.438080 where: bonds (distance) C4'-P energy: -90.759 bonds (distance) P-C4' energy: -93.869 flat angles C4'-P-C4' energy: -80.787 flat angles P-C4'-P energy: -55.808 tors. eta vs tors. theta energy: -79.216 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 783 Temperature: 0.900000 Total energy: -1887.014639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.014639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.645396 (E_RNA) where: Base-Base interactions energy: -1302.400 where: short stacking energy: -554.369 Base-Backbone interact. energy: 0.400 local terms energy: -592.645777 where: bonds (distance) C4'-P energy: -116.674 bonds (distance) P-C4' energy: -104.663 flat angles C4'-P-C4' energy: -113.227 flat angles P-C4'-P energy: -89.558 tors. eta vs tors. theta energy: -168.524 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 783 Temperature: 0.950000 Total energy: -1814.293467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.293467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.937710 (E_RNA) where: Base-Base interactions energy: -1257.288 where: short stacking energy: -544.768 Base-Backbone interact. energy: -3.018 local terms energy: -555.631181 where: bonds (distance) C4'-P energy: -84.796 bonds (distance) P-C4' energy: -104.114 flat angles C4'-P-C4' energy: -115.656 flat angles P-C4'-P energy: -83.568 tors. eta vs tors. theta energy: -167.497 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 783 Temperature: 1.000000 Total energy: -1763.889394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.889394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.040844 (E_RNA) where: Base-Base interactions energy: -1219.455 where: short stacking energy: -490.393 Base-Backbone interact. energy: -0.631 local terms energy: -544.954682 where: bonds (distance) C4'-P energy: -101.593 bonds (distance) P-C4' energy: -95.710 flat angles C4'-P-C4' energy: -112.739 flat angles P-C4'-P energy: -83.590 tors. eta vs tors. theta energy: -151.323 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 783 Temperature: 1.050000 Total energy: -1711.671031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.671031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.940773 (E_RNA) where: Base-Base interactions energy: -1214.842 where: short stacking energy: -498.150 Base-Backbone interact. energy: -2.799 local terms energy: -495.300056 where: bonds (distance) C4'-P energy: -89.039 bonds (distance) P-C4' energy: -85.506 flat angles C4'-P-C4' energy: -109.101 flat angles P-C4'-P energy: -62.866 tors. eta vs tors. theta energy: -148.788 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 783 Temperature: 1.100000 Total energy: -1592.663427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.663427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.953717 (E_RNA) where: Base-Base interactions energy: -1118.986 where: short stacking energy: -463.903 Base-Backbone interact. energy: -3.352 local terms energy: -475.616041 where: bonds (distance) C4'-P energy: -80.563 bonds (distance) P-C4' energy: -83.092 flat angles C4'-P-C4' energy: -110.578 flat angles P-C4'-P energy: -64.068 tors. eta vs tors. theta energy: -137.316 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 783 Temperature: 1.150000 Total energy: -1522.485186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.485186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.644436 (E_RNA) where: Base-Base interactions energy: -1067.925 where: short stacking energy: -459.247 Base-Backbone interact. energy: -0.791 local terms energy: -456.928438 where: bonds (distance) C4'-P energy: -86.199 bonds (distance) P-C4' energy: -89.746 flat angles C4'-P-C4' energy: -103.626 flat angles P-C4'-P energy: -54.880 tors. eta vs tors. theta energy: -122.478 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 783 Temperature: 1.200000 Total energy: -1519.772416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.772416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.764147 (E_RNA) where: Base-Base interactions energy: -1040.866 where: short stacking energy: -428.381 Base-Backbone interact. energy: -2.592 local terms energy: -477.306437 where: bonds (distance) C4'-P energy: -93.383 bonds (distance) P-C4' energy: -94.638 flat angles C4'-P-C4' energy: -111.448 flat angles P-C4'-P energy: -60.127 tors. eta vs tors. theta energy: -117.710 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 783 Temperature: 1.250000 Total energy: -1269.499474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.499474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.240781 (E_RNA) where: Base-Base interactions energy: -867.364 where: short stacking energy: -339.103 Base-Backbone interact. energy: 2.216 local terms energy: -412.092192 where: bonds (distance) C4'-P energy: -93.997 bonds (distance) P-C4' energy: -83.963 flat angles C4'-P-C4' energy: -90.599 flat angles P-C4'-P energy: -54.320 tors. eta vs tors. theta energy: -89.213 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 783 Temperature: 1.300000 Total energy: -1287.216254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.216254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.500481 (E_RNA) where: Base-Base interactions energy: -889.897 where: short stacking energy: -338.310 Base-Backbone interact. energy: 2.051 local terms energy: -410.654177 where: bonds (distance) C4'-P energy: -86.010 bonds (distance) P-C4' energy: -85.245 flat angles C4'-P-C4' energy: -97.540 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -94.806 Dist. restrs. and SS energy: 11.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 783 Temperature: 1.350000 Total energy: -1181.770154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.770154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.364232 (E_RNA) where: Base-Base interactions energy: -827.111 where: short stacking energy: -300.905 Base-Backbone interact. energy: 1.433 local terms energy: -365.686930 where: bonds (distance) C4'-P energy: -82.328 bonds (distance) P-C4' energy: -78.552 flat angles C4'-P-C4' energy: -77.160 flat angles P-C4'-P energy: -62.552 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: 9.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 784 Temperature: 0.900000 Total energy: -1837.702426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.702426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.591250 (E_RNA) where: Base-Base interactions energy: -1270.197 where: short stacking energy: -560.935 Base-Backbone interact. energy: -3.158 local terms energy: -565.236840 where: bonds (distance) C4'-P energy: -101.267 bonds (distance) P-C4' energy: -116.412 flat angles C4'-P-C4' energy: -107.712 flat angles P-C4'-P energy: -75.626 tors. eta vs tors. theta energy: -164.220 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 784 Temperature: 0.950000 Total energy: -1842.436235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.436235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.344791 (E_RNA) where: Base-Base interactions energy: -1294.059 where: short stacking energy: -568.885 Base-Backbone interact. energy: -1.232 local terms energy: -555.054334 where: bonds (distance) C4'-P energy: -92.180 bonds (distance) P-C4' energy: -106.311 flat angles C4'-P-C4' energy: -114.861 flat angles P-C4'-P energy: -73.503 tors. eta vs tors. theta energy: -168.198 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 784 Temperature: 1.000000 Total energy: -1728.580014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.580014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.487057 (E_RNA) where: Base-Base interactions energy: -1209.739 where: short stacking energy: -507.036 Base-Backbone interact. energy: 2.561 local terms energy: -522.309629 where: bonds (distance) C4'-P energy: -93.135 bonds (distance) P-C4' energy: -104.328 flat angles C4'-P-C4' energy: -102.453 flat angles P-C4'-P energy: -70.882 tors. eta vs tors. theta energy: -151.511 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 784 Temperature: 1.050000 Total energy: -1692.604493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.604493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.615226 (E_RNA) where: Base-Base interactions energy: -1167.516 where: short stacking energy: -478.264 Base-Backbone interact. energy: -1.535 local terms energy: -525.564276 where: bonds (distance) C4'-P energy: -102.425 bonds (distance) P-C4' energy: -92.200 flat angles C4'-P-C4' energy: -116.014 flat angles P-C4'-P energy: -64.690 tors. eta vs tors. theta energy: -150.235 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 784 Temperature: 1.100000 Total energy: -1593.878426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.878426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.175014 (E_RNA) where: Base-Base interactions energy: -1120.000 where: short stacking energy: -465.933 Base-Backbone interact. energy: 3.743 local terms energy: -480.918364 where: bonds (distance) C4'-P energy: -72.624 bonds (distance) P-C4' energy: -100.397 flat angles C4'-P-C4' energy: -109.635 flat angles P-C4'-P energy: -65.238 tors. eta vs tors. theta energy: -133.024 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 784 Temperature: 1.150000 Total energy: -1527.034641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.034641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.561108 (E_RNA) where: Base-Base interactions energy: -1039.379 where: short stacking energy: -439.544 Base-Backbone interact. energy: 0.236 local terms energy: -490.418233 where: bonds (distance) C4'-P energy: -103.471 bonds (distance) P-C4' energy: -101.000 flat angles C4'-P-C4' energy: -99.922 flat angles P-C4'-P energy: -62.222 tors. eta vs tors. theta energy: -123.803 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 784 Temperature: 1.200000 Total energy: -1503.035817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.035817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.764609 (E_RNA) where: Base-Base interactions energy: -1020.598 where: short stacking energy: -404.277 Base-Backbone interact. energy: 1.684 local terms energy: -486.851312 where: bonds (distance) C4'-P energy: -100.215 bonds (distance) P-C4' energy: -93.942 flat angles C4'-P-C4' energy: -92.577 flat angles P-C4'-P energy: -75.194 tors. eta vs tors. theta energy: -124.923 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 784 Temperature: 1.250000 Total energy: -1308.425177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.425177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.567209 (E_RNA) where: Base-Base interactions energy: -912.442 where: short stacking energy: -368.204 Base-Backbone interact. energy: -2.750 local terms energy: -400.375077 where: bonds (distance) C4'-P energy: -86.794 bonds (distance) P-C4' energy: -86.423 flat angles C4'-P-C4' energy: -87.872 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -95.616 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 784 Temperature: 1.300000 Total energy: -1296.705794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.705794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.707401 (E_RNA) where: Base-Base interactions energy: -940.977 where: short stacking energy: -358.063 Base-Backbone interact. energy: -4.461 local terms energy: -358.268946 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -75.464 flat angles C4'-P-C4' energy: -95.869 flat angles P-C4'-P energy: -50.681 tors. eta vs tors. theta energy: -82.942 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 784 Temperature: 1.350000 Total energy: -1254.766079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.766079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.072459 (E_RNA) where: Base-Base interactions energy: -867.823 where: short stacking energy: -345.374 Base-Backbone interact. energy: -4.366 local terms energy: -385.883588 where: bonds (distance) C4'-P energy: -81.091 bonds (distance) P-C4' energy: -91.944 flat angles C4'-P-C4' energy: -88.833 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -75.470 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 785 Temperature: 0.900000 Total energy: -1851.105103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.105103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.345766 (E_RNA) where: Base-Base interactions energy: -1266.935 where: short stacking energy: -553.637 Base-Backbone interact. energy: -4.049 local terms energy: -581.361573 where: bonds (distance) C4'-P energy: -109.669 bonds (distance) P-C4' energy: -101.927 flat angles C4'-P-C4' energy: -118.598 flat angles P-C4'-P energy: -81.603 tors. eta vs tors. theta energy: -169.564 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 785 Temperature: 0.950000 Total energy: -1827.517404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.517404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.523877 (E_RNA) where: Base-Base interactions energy: -1269.290 where: short stacking energy: -535.223 Base-Backbone interact. energy: -2.503 local terms energy: -562.730199 where: bonds (distance) C4'-P energy: -94.110 bonds (distance) P-C4' energy: -109.218 flat angles C4'-P-C4' energy: -110.649 flat angles P-C4'-P energy: -87.458 tors. eta vs tors. theta energy: -161.295 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 785 Temperature: 1.000000 Total energy: -1750.206474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.206474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.760114 (E_RNA) where: Base-Base interactions energy: -1199.153 where: short stacking energy: -507.871 Base-Backbone interact. energy: 1.106 local terms energy: -553.713625 where: bonds (distance) C4'-P energy: -98.835 bonds (distance) P-C4' energy: -104.816 flat angles C4'-P-C4' energy: -117.604 flat angles P-C4'-P energy: -82.097 tors. eta vs tors. theta energy: -150.361 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 785 Temperature: 1.050000 Total energy: -1699.851165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.851165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.746688 (E_RNA) where: Base-Base interactions energy: -1181.921 where: short stacking energy: -481.775 Base-Backbone interact. energy: -1.914 local terms energy: -517.912369 where: bonds (distance) C4'-P energy: -96.584 bonds (distance) P-C4' energy: -93.210 flat angles C4'-P-C4' energy: -114.053 flat angles P-C4'-P energy: -73.446 tors. eta vs tors. theta energy: -140.619 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 785 Temperature: 1.100000 Total energy: -1625.156071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.156071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.408097 (E_RNA) where: Base-Base interactions energy: -1126.109 where: short stacking energy: -447.359 Base-Backbone interact. energy: -2.177 local terms energy: -500.122052 where: bonds (distance) C4'-P energy: -91.544 bonds (distance) P-C4' energy: -94.479 flat angles C4'-P-C4' energy: -114.933 flat angles P-C4'-P energy: -70.252 tors. eta vs tors. theta energy: -128.913 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 785 Temperature: 1.150000 Total energy: -1578.548501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.548501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.426770 (E_RNA) where: Base-Base interactions energy: -1096.136 where: short stacking energy: -460.587 Base-Backbone interact. energy: 1.633 local terms energy: -485.923381 where: bonds (distance) C4'-P energy: -83.325 bonds (distance) P-C4' energy: -93.936 flat angles C4'-P-C4' energy: -103.724 flat angles P-C4'-P energy: -76.506 tors. eta vs tors. theta energy: -128.431 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 785 Temperature: 1.200000 Total energy: -1492.875615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.875615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.442421 (E_RNA) where: Base-Base interactions energy: -1042.016 where: short stacking energy: -419.822 Base-Backbone interact. energy: -0.411 local terms energy: -456.015455 where: bonds (distance) C4'-P energy: -82.451 bonds (distance) P-C4' energy: -102.433 flat angles C4'-P-C4' energy: -100.528 flat angles P-C4'-P energy: -55.097 tors. eta vs tors. theta energy: -115.507 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 785 Temperature: 1.250000 Total energy: -1284.681709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.681709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.403705 (E_RNA) where: Base-Base interactions energy: -877.826 where: short stacking energy: -355.006 Base-Backbone interact. energy: -3.021 local terms energy: -415.556140 where: bonds (distance) C4'-P energy: -83.008 bonds (distance) P-C4' energy: -91.217 flat angles C4'-P-C4' energy: -102.054 flat angles P-C4'-P energy: -59.739 tors. eta vs tors. theta energy: -79.539 Dist. restrs. and SS energy: 11.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 785 Temperature: 1.300000 Total energy: -1272.844840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.844840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.670990 (E_RNA) where: Base-Base interactions energy: -900.894 where: short stacking energy: -354.484 Base-Backbone interact. energy: 0.856 local terms energy: -388.632129 where: bonds (distance) C4'-P energy: -92.477 bonds (distance) P-C4' energy: -78.545 flat angles C4'-P-C4' energy: -89.592 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -77.968 Dist. restrs. and SS energy: 15.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 785 Temperature: 1.350000 Total energy: -1279.820507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.820507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.108479 (E_RNA) where: Base-Base interactions energy: -879.135 where: short stacking energy: -364.582 Base-Backbone interact. energy: 0.092 local terms energy: -406.064861 where: bonds (distance) C4'-P energy: -86.780 bonds (distance) P-C4' energy: -87.232 flat angles C4'-P-C4' energy: -81.758 flat angles P-C4'-P energy: -61.658 tors. eta vs tors. theta energy: -88.638 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 786 Temperature: 0.900000 Total energy: -1862.337968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.337968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.055876 (E_RNA) where: Base-Base interactions energy: -1285.453 where: short stacking energy: -568.796 Base-Backbone interact. energy: -0.897 local terms energy: -576.705989 where: bonds (distance) C4'-P energy: -95.785 bonds (distance) P-C4' energy: -91.689 flat angles C4'-P-C4' energy: -124.881 flat angles P-C4'-P energy: -94.605 tors. eta vs tors. theta energy: -169.746 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 786 Temperature: 0.950000 Total energy: -1862.949865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.949865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.991546 (E_RNA) where: Base-Base interactions energy: -1308.446 where: short stacking energy: -571.136 Base-Backbone interact. energy: 4.027 local terms energy: -566.572232 where: bonds (distance) C4'-P energy: -100.081 bonds (distance) P-C4' energy: -93.563 flat angles C4'-P-C4' energy: -117.700 flat angles P-C4'-P energy: -82.309 tors. eta vs tors. theta energy: -172.919 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 786 Temperature: 1.000000 Total energy: -1774.838585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.838585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.881223 (E_RNA) where: Base-Base interactions energy: -1242.089 where: short stacking energy: -523.347 Base-Backbone interact. energy: -3.838 local terms energy: -529.954382 where: bonds (distance) C4'-P energy: -99.164 bonds (distance) P-C4' energy: -85.809 flat angles C4'-P-C4' energy: -113.501 flat angles P-C4'-P energy: -67.615 tors. eta vs tors. theta energy: -163.865 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 786 Temperature: 1.050000 Total energy: -1717.716242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.716242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.882158 (E_RNA) where: Base-Base interactions energy: -1200.060 where: short stacking energy: -482.820 Base-Backbone interact. energy: -0.865 local terms energy: -517.957185 where: bonds (distance) C4'-P energy: -79.564 bonds (distance) P-C4' energy: -102.967 flat angles C4'-P-C4' energy: -105.774 flat angles P-C4'-P energy: -80.944 tors. eta vs tors. theta energy: -148.709 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 786 Temperature: 1.100000 Total energy: -1614.291105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.291105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.479199 (E_RNA) where: Base-Base interactions energy: -1096.155 where: short stacking energy: -444.383 Base-Backbone interact. energy: -3.274 local terms energy: -518.050167 where: bonds (distance) C4'-P energy: -107.869 bonds (distance) P-C4' energy: -94.587 flat angles C4'-P-C4' energy: -107.849 flat angles P-C4'-P energy: -79.056 tors. eta vs tors. theta energy: -128.689 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 786 Temperature: 1.150000 Total energy: -1547.617642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.617642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.239905 (E_RNA) where: Base-Base interactions energy: -1076.596 where: short stacking energy: -429.095 Base-Backbone interact. energy: -1.708 local terms energy: -470.934980 where: bonds (distance) C4'-P energy: -85.565 bonds (distance) P-C4' energy: -83.069 flat angles C4'-P-C4' energy: -100.527 flat angles P-C4'-P energy: -75.900 tors. eta vs tors. theta energy: -125.875 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 786 Temperature: 1.200000 Total energy: -1477.916846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.916846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.637636 (E_RNA) where: Base-Base interactions energy: -1028.237 where: short stacking energy: -427.760 Base-Backbone interact. energy: -1.585 local terms energy: -452.815738 where: bonds (distance) C4'-P energy: -86.263 bonds (distance) P-C4' energy: -90.222 flat angles C4'-P-C4' energy: -102.970 flat angles P-C4'-P energy: -59.194 tors. eta vs tors. theta energy: -114.167 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 786 Temperature: 1.250000 Total energy: -1294.889076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.889076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.227428 (E_RNA) where: Base-Base interactions energy: -906.135 where: short stacking energy: -347.196 Base-Backbone interact. energy: -0.262 local terms energy: -395.830447 where: bonds (distance) C4'-P energy: -75.179 bonds (distance) P-C4' energy: -87.768 flat angles C4'-P-C4' energy: -79.530 flat angles P-C4'-P energy: -60.564 tors. eta vs tors. theta energy: -92.789 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 786 Temperature: 1.300000 Total energy: -1299.658576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.658576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.013283 (E_RNA) where: Base-Base interactions energy: -931.754 where: short stacking energy: -363.999 Base-Backbone interact. energy: 2.947 local terms energy: -384.205913 where: bonds (distance) C4'-P energy: -71.235 bonds (distance) P-C4' energy: -79.144 flat angles C4'-P-C4' energy: -83.328 flat angles P-C4'-P energy: -54.123 tors. eta vs tors. theta energy: -96.376 Dist. restrs. and SS energy: 13.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 786 Temperature: 1.350000 Total energy: -1167.107009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.107009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.546642 (E_RNA) where: Base-Base interactions energy: -816.247 where: short stacking energy: -306.409 Base-Backbone interact. energy: 4.998 local terms energy: -366.297488 where: bonds (distance) C4'-P energy: -79.540 bonds (distance) P-C4' energy: -85.344 flat angles C4'-P-C4' energy: -80.913 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -74.936 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 787 Temperature: 0.900000 Total energy: -1859.401517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.401517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.446281 (E_RNA) where: Base-Base interactions energy: -1269.549 where: short stacking energy: -548.603 Base-Backbone interact. energy: -2.113 local terms energy: -588.783957 where: bonds (distance) C4'-P energy: -108.843 bonds (distance) P-C4' energy: -103.704 flat angles C4'-P-C4' energy: -118.122 flat angles P-C4'-P energy: -85.622 tors. eta vs tors. theta energy: -172.493 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 787 Temperature: 0.950000 Total energy: -1868.803288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.803288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.060067 (E_RNA) where: Base-Base interactions energy: -1274.948 where: short stacking energy: -570.636 Base-Backbone interact. energy: 1.503 local terms energy: -602.615906 where: bonds (distance) C4'-P energy: -103.148 bonds (distance) P-C4' energy: -103.670 flat angles C4'-P-C4' energy: -126.499 flat angles P-C4'-P energy: -91.659 tors. eta vs tors. theta energy: -177.640 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 787 Temperature: 1.000000 Total energy: -1782.446151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.446151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.790816 (E_RNA) where: Base-Base interactions energy: -1233.056 where: short stacking energy: -526.373 Base-Backbone interact. energy: 1.254 local terms energy: -551.989574 where: bonds (distance) C4'-P energy: -100.405 bonds (distance) P-C4' energy: -94.719 flat angles C4'-P-C4' energy: -121.302 flat angles P-C4'-P energy: -77.098 tors. eta vs tors. theta energy: -158.466 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 787 Temperature: 1.050000 Total energy: -1739.334820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.334820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.692395 (E_RNA) where: Base-Base interactions energy: -1242.677 where: short stacking energy: -493.883 Base-Backbone interact. energy: -0.889 local terms energy: -497.126329 where: bonds (distance) C4'-P energy: -85.775 bonds (distance) P-C4' energy: -84.830 flat angles C4'-P-C4' energy: -108.333 flat angles P-C4'-P energy: -67.133 tors. eta vs tors. theta energy: -151.055 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 787 Temperature: 1.100000 Total energy: -1571.553913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.553913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.212076 (E_RNA) where: Base-Base interactions energy: -1105.383 where: short stacking energy: -452.773 Base-Backbone interact. energy: -2.059 local terms energy: -468.770318 where: bonds (distance) C4'-P energy: -84.212 bonds (distance) P-C4' energy: -94.568 flat angles C4'-P-C4' energy: -106.921 flat angles P-C4'-P energy: -65.226 tors. eta vs tors. theta energy: -117.842 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 787 Temperature: 1.150000 Total energy: -1499.050255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.050255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.646847 (E_RNA) where: Base-Base interactions energy: -1033.057 where: short stacking energy: -424.489 Base-Backbone interact. energy: 3.163 local terms energy: -473.752443 where: bonds (distance) C4'-P energy: -77.628 bonds (distance) P-C4' energy: -92.043 flat angles C4'-P-C4' energy: -110.452 flat angles P-C4'-P energy: -61.630 tors. eta vs tors. theta energy: -132.000 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 787 Temperature: 1.200000 Total energy: -1517.818788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.818788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.730700 (E_RNA) where: Base-Base interactions energy: -1041.402 where: short stacking energy: -434.009 Base-Backbone interact. energy: 1.159 local terms energy: -479.487684 where: bonds (distance) C4'-P energy: -86.144 bonds (distance) P-C4' energy: -101.203 flat angles C4'-P-C4' energy: -99.880 flat angles P-C4'-P energy: -69.284 tors. eta vs tors. theta energy: -122.978 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 787 Temperature: 1.250000 Total energy: -1329.933616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.933616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.072959 (E_RNA) where: Base-Base interactions energy: -909.315 where: short stacking energy: -376.262 Base-Backbone interact. energy: -1.985 local terms energy: -424.773531 where: bonds (distance) C4'-P energy: -90.242 bonds (distance) P-C4' energy: -91.126 flat angles C4'-P-C4' energy: -86.451 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -102.560 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 787 Temperature: 1.300000 Total energy: -1217.919019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.919019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.710353 (E_RNA) where: Base-Base interactions energy: -847.855 where: short stacking energy: -339.161 Base-Backbone interact. energy: 7.147 local terms energy: -383.002691 where: bonds (distance) C4'-P energy: -83.843 bonds (distance) P-C4' energy: -91.918 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -91.414 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 787 Temperature: 1.350000 Total energy: -1220.686571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.686571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.749137 (E_RNA) where: Base-Base interactions energy: -837.372 where: short stacking energy: -324.424 Base-Backbone interact. energy: 1.568 local terms energy: -393.944936 where: bonds (distance) C4'-P energy: -74.079 bonds (distance) P-C4' energy: -102.569 flat angles C4'-P-C4' energy: -97.938 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -76.637 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 788 Temperature: 0.900000 Total energy: -1905.700391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.700391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.234683 (E_RNA) where: Base-Base interactions energy: -1326.109 where: short stacking energy: -578.812 Base-Backbone interact. energy: -1.717 local terms energy: -585.408318 where: bonds (distance) C4'-P energy: -103.461 bonds (distance) P-C4' energy: -114.870 flat angles C4'-P-C4' energy: -115.667 flat angles P-C4'-P energy: -75.986 tors. eta vs tors. theta energy: -175.424 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 788 Temperature: 0.950000 Total energy: -1847.061224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.061224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.953626 (E_RNA) where: Base-Base interactions energy: -1287.771 where: short stacking energy: -572.972 Base-Backbone interact. energy: -3.091 local terms energy: -557.091985 where: bonds (distance) C4'-P energy: -107.743 bonds (distance) P-C4' energy: -96.180 flat angles C4'-P-C4' energy: -106.026 flat angles P-C4'-P energy: -80.594 tors. eta vs tors. theta energy: -166.549 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 788 Temperature: 1.000000 Total energy: -1763.194738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.194738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.292227 (E_RNA) where: Base-Base interactions energy: -1230.113 where: short stacking energy: -508.683 Base-Backbone interact. energy: -3.671 local terms energy: -530.508199 where: bonds (distance) C4'-P energy: -100.213 bonds (distance) P-C4' energy: -104.787 flat angles C4'-P-C4' energy: -98.194 flat angles P-C4'-P energy: -81.277 tors. eta vs tors. theta energy: -146.038 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 788 Temperature: 1.050000 Total energy: -1685.885321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.885321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.794506 (E_RNA) where: Base-Base interactions energy: -1181.278 where: short stacking energy: -496.165 Base-Backbone interact. energy: 2.742 local terms energy: -509.258462 where: bonds (distance) C4'-P energy: -109.789 bonds (distance) P-C4' energy: -91.044 flat angles C4'-P-C4' energy: -108.545 flat angles P-C4'-P energy: -63.483 tors. eta vs tors. theta energy: -136.397 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 788 Temperature: 1.100000 Total energy: -1576.305883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.305883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.863018 (E_RNA) where: Base-Base interactions energy: -1117.375 where: short stacking energy: -461.212 Base-Backbone interact. energy: -2.389 local terms energy: -462.098870 where: bonds (distance) C4'-P energy: -81.864 bonds (distance) P-C4' energy: -88.831 flat angles C4'-P-C4' energy: -104.549 flat angles P-C4'-P energy: -59.719 tors. eta vs tors. theta energy: -127.136 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 788 Temperature: 1.150000 Total energy: -1510.931301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.931301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.905098 (E_RNA) where: Base-Base interactions energy: -1063.298 where: short stacking energy: -439.620 Base-Backbone interact. energy: -3.876 local terms energy: -447.731340 where: bonds (distance) C4'-P energy: -88.400 bonds (distance) P-C4' energy: -87.831 flat angles C4'-P-C4' energy: -93.773 flat angles P-C4'-P energy: -67.380 tors. eta vs tors. theta energy: -110.348 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 788 Temperature: 1.200000 Total energy: -1512.005556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.005556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.214908 (E_RNA) where: Base-Base interactions energy: -1054.172 where: short stacking energy: -433.039 Base-Backbone interact. energy: -2.607 local terms energy: -457.436291 where: bonds (distance) C4'-P energy: -79.846 bonds (distance) P-C4' energy: -79.350 flat angles C4'-P-C4' energy: -97.606 flat angles P-C4'-P energy: -67.053 tors. eta vs tors. theta energy: -133.581 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 788 Temperature: 1.250000 Total energy: -1340.094095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.094095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.112859 (E_RNA) where: Base-Base interactions energy: -908.648 where: short stacking energy: -360.520 Base-Backbone interact. energy: 5.586 local terms energy: -445.051124 where: bonds (distance) C4'-P energy: -91.409 bonds (distance) P-C4' energy: -87.796 flat angles C4'-P-C4' energy: -99.444 flat angles P-C4'-P energy: -64.455 tors. eta vs tors. theta energy: -101.946 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 788 Temperature: 1.300000 Total energy: -1288.900684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.900684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.225011 (E_RNA) where: Base-Base interactions energy: -871.506 where: short stacking energy: -363.115 Base-Backbone interact. energy: -2.330 local terms energy: -422.389717 where: bonds (distance) C4'-P energy: -85.665 bonds (distance) P-C4' energy: -88.857 flat angles C4'-P-C4' energy: -96.673 flat angles P-C4'-P energy: -69.148 tors. eta vs tors. theta energy: -82.047 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 788 Temperature: 1.350000 Total energy: -1216.318196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.318196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.800682 (E_RNA) where: Base-Base interactions energy: -865.370 where: short stacking energy: -342.629 Base-Backbone interact. energy: -1.223 local terms energy: -365.207638 where: bonds (distance) C4'-P energy: -82.407 bonds (distance) P-C4' energy: -74.967 flat angles C4'-P-C4' energy: -90.173 flat angles P-C4'-P energy: -46.171 tors. eta vs tors. theta energy: -71.489 Dist. restrs. and SS energy: 15.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 789 Temperature: 0.900000 Total energy: -1903.805061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.805061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.123638 (E_RNA) where: Base-Base interactions energy: -1330.302 where: short stacking energy: -580.089 Base-Backbone interact. energy: 1.266 local terms energy: -582.087781 where: bonds (distance) C4'-P energy: -103.318 bonds (distance) P-C4' energy: -103.272 flat angles C4'-P-C4' energy: -126.464 flat angles P-C4'-P energy: -71.329 tors. eta vs tors. theta energy: -177.705 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 789 Temperature: 0.950000 Total energy: -1819.079649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.079649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.574322 (E_RNA) where: Base-Base interactions energy: -1275.664 where: short stacking energy: -506.530 Base-Backbone interact. energy: 0.861 local terms energy: -544.771871 where: bonds (distance) C4'-P energy: -98.357 bonds (distance) P-C4' energy: -104.219 flat angles C4'-P-C4' energy: -110.425 flat angles P-C4'-P energy: -80.799 tors. eta vs tors. theta energy: -150.972 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 789 Temperature: 1.000000 Total energy: -1759.419031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.419031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.065758 (E_RNA) where: Base-Base interactions energy: -1213.432 where: short stacking energy: -515.825 Base-Backbone interact. energy: -0.747 local terms energy: -546.886982 where: bonds (distance) C4'-P energy: -101.790 bonds (distance) P-C4' energy: -98.230 flat angles C4'-P-C4' energy: -116.800 flat angles P-C4'-P energy: -75.522 tors. eta vs tors. theta energy: -154.546 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 789 Temperature: 1.050000 Total energy: -1711.642484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.642484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.620723 (E_RNA) where: Base-Base interactions energy: -1212.494 where: short stacking energy: -487.862 Base-Backbone interact. energy: -0.292 local terms energy: -499.834392 where: bonds (distance) C4'-P energy: -93.005 bonds (distance) P-C4' energy: -88.037 flat angles C4'-P-C4' energy: -106.257 flat angles P-C4'-P energy: -73.990 tors. eta vs tors. theta energy: -138.545 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 789 Temperature: 1.100000 Total energy: -1567.407718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.407718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.393004 (E_RNA) where: Base-Base interactions energy: -1097.080 where: short stacking energy: -460.954 Base-Backbone interact. energy: -0.364 local terms energy: -479.949307 where: bonds (distance) C4'-P energy: -81.839 bonds (distance) P-C4' energy: -92.380 flat angles C4'-P-C4' energy: -98.575 flat angles P-C4'-P energy: -81.220 tors. eta vs tors. theta energy: -125.935 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 789 Temperature: 1.150000 Total energy: -1567.500679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.500679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.662200 (E_RNA) where: Base-Base interactions energy: -1106.422 where: short stacking energy: -458.646 Base-Backbone interact. energy: -2.904 local terms energy: -459.336069 where: bonds (distance) C4'-P energy: -72.279 bonds (distance) P-C4' energy: -86.347 flat angles C4'-P-C4' energy: -106.816 flat angles P-C4'-P energy: -71.899 tors. eta vs tors. theta energy: -121.995 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 789 Temperature: 1.200000 Total energy: -1400.875126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.875126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.299404 (E_RNA) where: Base-Base interactions energy: -979.589 where: short stacking energy: -396.269 Base-Backbone interact. energy: -1.642 local terms energy: -424.067485 where: bonds (distance) C4'-P energy: -86.969 bonds (distance) P-C4' energy: -84.682 flat angles C4'-P-C4' energy: -96.827 flat angles P-C4'-P energy: -53.004 tors. eta vs tors. theta energy: -102.585 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 789 Temperature: 1.250000 Total energy: -1302.553307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.553307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.618332 (E_RNA) where: Base-Base interactions energy: -903.215 where: short stacking energy: -361.932 Base-Backbone interact. energy: 4.775 local terms energy: -411.178331 where: bonds (distance) C4'-P energy: -83.052 bonds (distance) P-C4' energy: -84.689 flat angles C4'-P-C4' energy: -99.502 flat angles P-C4'-P energy: -52.747 tors. eta vs tors. theta energy: -91.188 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 789 Temperature: 1.300000 Total energy: -1314.229406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.229406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.223982 (E_RNA) where: Base-Base interactions energy: -951.457 where: short stacking energy: -374.798 Base-Backbone interact. energy: -4.649 local terms energy: -363.117577 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -87.709 flat angles C4'-P-C4' energy: -89.877 flat angles P-C4'-P energy: -50.209 tors. eta vs tors. theta energy: -102.642 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 789 Temperature: 1.350000 Total energy: -1239.295940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.295940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.186681 (E_RNA) where: Base-Base interactions energy: -873.729 where: short stacking energy: -351.826 Base-Backbone interact. energy: 2.464 local terms energy: -375.921251 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -79.717 flat angles C4'-P-C4' energy: -85.121 flat angles P-C4'-P energy: -64.196 tors. eta vs tors. theta energy: -83.049 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 790 Temperature: 0.900000 Total energy: -1915.715068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.715068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.766520 (E_RNA) where: Base-Base interactions energy: -1316.396 where: short stacking energy: -567.057 Base-Backbone interact. energy: 4.053 local terms energy: -610.423643 where: bonds (distance) C4'-P energy: -107.095 bonds (distance) P-C4' energy: -100.809 flat angles C4'-P-C4' energy: -130.246 flat angles P-C4'-P energy: -91.220 tors. eta vs tors. theta energy: -181.054 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 790 Temperature: 0.950000 Total energy: -1819.525554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.525554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.556573 (E_RNA) where: Base-Base interactions energy: -1278.157 where: short stacking energy: -529.592 Base-Backbone interact. energy: -0.591 local terms energy: -541.808203 where: bonds (distance) C4'-P energy: -90.588 bonds (distance) P-C4' energy: -108.895 flat angles C4'-P-C4' energy: -110.855 flat angles P-C4'-P energy: -70.829 tors. eta vs tors. theta energy: -160.642 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 790 Temperature: 1.000000 Total energy: -1763.460367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.460367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.061366 (E_RNA) where: Base-Base interactions energy: -1215.973 where: short stacking energy: -499.155 Base-Backbone interact. energy: -4.201 local terms energy: -543.887882 where: bonds (distance) C4'-P energy: -107.604 bonds (distance) P-C4' energy: -105.886 flat angles C4'-P-C4' energy: -103.079 flat angles P-C4'-P energy: -78.451 tors. eta vs tors. theta energy: -148.868 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 790 Temperature: 1.050000 Total energy: -1674.038768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.038768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.487775 (E_RNA) where: Base-Base interactions energy: -1152.885 where: short stacking energy: -481.962 Base-Backbone interact. energy: -0.648 local terms energy: -520.954783 where: bonds (distance) C4'-P energy: -102.648 bonds (distance) P-C4' energy: -101.170 flat angles C4'-P-C4' energy: -105.643 flat angles P-C4'-P energy: -73.287 tors. eta vs tors. theta energy: -138.207 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 790 Temperature: 1.100000 Total energy: -1548.167136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.167136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.223672 (E_RNA) where: Base-Base interactions energy: -1062.992 where: short stacking energy: -438.043 Base-Backbone interact. energy: -0.923 local terms energy: -495.308299 where: bonds (distance) C4'-P energy: -98.942 bonds (distance) P-C4' energy: -96.347 flat angles C4'-P-C4' energy: -102.347 flat angles P-C4'-P energy: -73.204 tors. eta vs tors. theta energy: -124.468 Dist. restrs. and SS energy: 11.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 790 Temperature: 1.150000 Total energy: -1519.754587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.754587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.720843 (E_RNA) where: Base-Base interactions energy: -1078.187 where: short stacking energy: -428.471 Base-Backbone interact. energy: 0.771 local terms energy: -445.304920 where: bonds (distance) C4'-P energy: -83.555 bonds (distance) P-C4' energy: -99.654 flat angles C4'-P-C4' energy: -91.709 flat angles P-C4'-P energy: -49.293 tors. eta vs tors. theta energy: -121.094 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 790 Temperature: 1.200000 Total energy: -1381.429671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.429671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.664916 (E_RNA) where: Base-Base interactions energy: -941.447 where: short stacking energy: -375.615 Base-Backbone interact. energy: -4.458 local terms energy: -438.760024 where: bonds (distance) C4'-P energy: -85.813 bonds (distance) P-C4' energy: -94.653 flat angles C4'-P-C4' energy: -101.541 flat angles P-C4'-P energy: -60.385 tors. eta vs tors. theta energy: -96.369 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 790 Temperature: 1.250000 Total energy: -1331.351158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.351158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.233388 (E_RNA) where: Base-Base interactions energy: -907.700 where: short stacking energy: -353.924 Base-Backbone interact. energy: -1.848 local terms energy: -425.685636 where: bonds (distance) C4'-P energy: -84.703 bonds (distance) P-C4' energy: -101.935 flat angles C4'-P-C4' energy: -82.333 flat angles P-C4'-P energy: -68.510 tors. eta vs tors. theta energy: -88.205 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 790 Temperature: 1.300000 Total energy: -1224.188588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.188588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.121193 (E_RNA) where: Base-Base interactions energy: -841.975 where: short stacking energy: -339.804 Base-Backbone interact. energy: -1.047 local terms energy: -386.099061 where: bonds (distance) C4'-P energy: -82.827 bonds (distance) P-C4' energy: -91.215 flat angles C4'-P-C4' energy: -84.377 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 790 Temperature: 1.350000 Total energy: -1253.001211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.001211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.641098 (E_RNA) where: Base-Base interactions energy: -870.864 where: short stacking energy: -359.126 Base-Backbone interact. energy: -2.105 local terms energy: -385.671186 where: bonds (distance) C4'-P energy: -63.284 bonds (distance) P-C4' energy: -78.764 flat angles C4'-P-C4' energy: -100.881 flat angles P-C4'-P energy: -49.919 tors. eta vs tors. theta energy: -92.823 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 791 Temperature: 0.900000 Total energy: -1916.825360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.825360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.728386 (E_RNA) where: Base-Base interactions energy: -1328.202 where: short stacking energy: -568.935 Base-Backbone interact. energy: -1.859 local terms energy: -594.667760 where: bonds (distance) C4'-P energy: -101.307 bonds (distance) P-C4' energy: -103.205 flat angles C4'-P-C4' energy: -114.954 flat angles P-C4'-P energy: -94.183 tors. eta vs tors. theta energy: -181.019 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 791 Temperature: 0.950000 Total energy: -1846.659643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.659643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.135561 (E_RNA) where: Base-Base interactions energy: -1302.907 where: short stacking energy: -542.994 Base-Backbone interact. energy: -1.413 local terms energy: -542.816065 where: bonds (distance) C4'-P energy: -101.439 bonds (distance) P-C4' energy: -91.704 flat angles C4'-P-C4' energy: -113.995 flat angles P-C4'-P energy: -70.128 tors. eta vs tors. theta energy: -165.549 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 791 Temperature: 1.000000 Total energy: -1751.788233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.788233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.549022 (E_RNA) where: Base-Base interactions energy: -1222.181 where: short stacking energy: -510.567 Base-Backbone interact. energy: -2.625 local terms energy: -528.742218 where: bonds (distance) C4'-P energy: -104.400 bonds (distance) P-C4' energy: -82.493 flat angles C4'-P-C4' energy: -110.932 flat angles P-C4'-P energy: -74.414 tors. eta vs tors. theta energy: -156.503 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 791 Temperature: 1.050000 Total energy: -1705.648396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.648396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.382959 (E_RNA) where: Base-Base interactions energy: -1207.270 where: short stacking energy: -502.940 Base-Backbone interact. energy: -2.036 local terms energy: -498.076441 where: bonds (distance) C4'-P energy: -84.652 bonds (distance) P-C4' energy: -103.987 flat angles C4'-P-C4' energy: -102.080 flat angles P-C4'-P energy: -56.980 tors. eta vs tors. theta energy: -150.377 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 791 Temperature: 1.100000 Total energy: -1582.563447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.563447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.492293 (E_RNA) where: Base-Base interactions energy: -1097.595 where: short stacking energy: -434.972 Base-Backbone interact. energy: -0.380 local terms energy: -495.516992 where: bonds (distance) C4'-P energy: -92.270 bonds (distance) P-C4' energy: -95.881 flat angles C4'-P-C4' energy: -107.210 flat angles P-C4'-P energy: -70.570 tors. eta vs tors. theta energy: -129.586 Dist. restrs. and SS energy: 10.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 791 Temperature: 1.150000 Total energy: -1549.986209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.986209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.986381 (E_RNA) where: Base-Base interactions energy: -1058.713 where: short stacking energy: -455.070 Base-Backbone interact. energy: -1.990 local terms energy: -491.284065 where: bonds (distance) C4'-P energy: -95.997 bonds (distance) P-C4' energy: -87.538 flat angles C4'-P-C4' energy: -114.156 flat angles P-C4'-P energy: -56.689 tors. eta vs tors. theta energy: -136.905 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 791 Temperature: 1.200000 Total energy: -1388.675567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.675567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.047719 (E_RNA) where: Base-Base interactions energy: -962.138 where: short stacking energy: -399.627 Base-Backbone interact. energy: 8.186 local terms energy: -442.095764 where: bonds (distance) C4'-P energy: -80.837 bonds (distance) P-C4' energy: -92.299 flat angles C4'-P-C4' energy: -93.605 flat angles P-C4'-P energy: -68.972 tors. eta vs tors. theta energy: -106.384 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 791 Temperature: 1.250000 Total energy: -1284.335033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.335033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.060915 (E_RNA) where: Base-Base interactions energy: -929.930 where: short stacking energy: -380.539 Base-Backbone interact. energy: 2.724 local terms energy: -362.854440 where: bonds (distance) C4'-P energy: -75.970 bonds (distance) P-C4' energy: -69.600 flat angles C4'-P-C4' energy: -68.666 flat angles P-C4'-P energy: -54.902 tors. eta vs tors. theta energy: -93.717 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 791 Temperature: 1.300000 Total energy: -1271.298825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.298825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.756788 (E_RNA) where: Base-Base interactions energy: -883.924 where: short stacking energy: -350.392 Base-Backbone interact. energy: -2.757 local terms energy: -404.075655 where: bonds (distance) C4'-P energy: -72.765 bonds (distance) P-C4' energy: -92.847 flat angles C4'-P-C4' energy: -101.331 flat angles P-C4'-P energy: -55.469 tors. eta vs tors. theta energy: -81.664 Dist. restrs. and SS energy: 19.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 791 Temperature: 1.350000 Total energy: -1190.930579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.930579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.019058 (E_RNA) where: Base-Base interactions energy: -846.133 where: short stacking energy: -302.126 Base-Backbone interact. energy: -3.668 local terms energy: -347.217673 where: bonds (distance) C4'-P energy: -72.968 bonds (distance) P-C4' energy: -69.267 flat angles C4'-P-C4' energy: -93.589 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -64.085 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 792 Temperature: 0.900000 Total energy: -1925.573802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.573802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.091509 (E_RNA) where: Base-Base interactions energy: -1334.956 where: short stacking energy: -586.780 Base-Backbone interact. energy: -2.759 local terms energy: -595.376422 where: bonds (distance) C4'-P energy: -103.478 bonds (distance) P-C4' energy: -104.791 flat angles C4'-P-C4' energy: -124.165 flat angles P-C4'-P energy: -78.033 tors. eta vs tors. theta energy: -184.909 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 792 Temperature: 0.950000 Total energy: -1852.836949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.836949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.000506 (E_RNA) where: Base-Base interactions energy: -1296.028 where: short stacking energy: -517.744 Base-Backbone interact. energy: -3.904 local terms energy: -554.068590 where: bonds (distance) C4'-P energy: -96.366 bonds (distance) P-C4' energy: -103.438 flat angles C4'-P-C4' energy: -124.242 flat angles P-C4'-P energy: -85.182 tors. eta vs tors. theta energy: -144.842 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 792 Temperature: 1.000000 Total energy: -1777.113611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.113611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.544275 (E_RNA) where: Base-Base interactions energy: -1242.084 where: short stacking energy: -519.495 Base-Backbone interact. energy: 4.453 local terms energy: -541.913394 where: bonds (distance) C4'-P energy: -94.460 bonds (distance) P-C4' energy: -97.108 flat angles C4'-P-C4' energy: -108.458 flat angles P-C4'-P energy: -72.456 tors. eta vs tors. theta energy: -169.432 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 792 Temperature: 1.050000 Total energy: -1698.695254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.695254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.208327 (E_RNA) where: Base-Base interactions energy: -1208.256 where: short stacking energy: -503.677 Base-Backbone interact. energy: 4.035 local terms energy: -496.986601 where: bonds (distance) C4'-P energy: -82.855 bonds (distance) P-C4' energy: -93.422 flat angles C4'-P-C4' energy: -105.612 flat angles P-C4'-P energy: -66.049 tors. eta vs tors. theta energy: -149.050 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 792 Temperature: 1.100000 Total energy: -1603.966233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.966233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.050327 (E_RNA) where: Base-Base interactions energy: -1112.734 where: short stacking energy: -436.195 Base-Backbone interact. energy: -1.540 local terms energy: -497.775621 where: bonds (distance) C4'-P energy: -88.986 bonds (distance) P-C4' energy: -104.819 flat angles C4'-P-C4' energy: -113.128 flat angles P-C4'-P energy: -64.688 tors. eta vs tors. theta energy: -126.155 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 792 Temperature: 1.150000 Total energy: -1509.897167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.897167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.412966 (E_RNA) where: Base-Base interactions energy: -1064.141 where: short stacking energy: -436.242 Base-Backbone interact. energy: -3.640 local terms energy: -444.631369 where: bonds (distance) C4'-P energy: -63.480 bonds (distance) P-C4' energy: -104.085 flat angles C4'-P-C4' energy: -99.910 flat angles P-C4'-P energy: -62.588 tors. eta vs tors. theta energy: -114.568 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 792 Temperature: 1.200000 Total energy: -1372.391399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.391399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.048611 (E_RNA) where: Base-Base interactions energy: -944.089 where: short stacking energy: -373.432 Base-Backbone interact. energy: -3.395 local terms energy: -428.564834 where: bonds (distance) C4'-P energy: -78.933 bonds (distance) P-C4' energy: -88.459 flat angles C4'-P-C4' energy: -92.336 flat angles P-C4'-P energy: -66.075 tors. eta vs tors. theta energy: -102.761 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 792 Temperature: 1.250000 Total energy: -1322.621427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.621427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.677890 (E_RNA) where: Base-Base interactions energy: -918.337 where: short stacking energy: -367.039 Base-Backbone interact. energy: 2.812 local terms energy: -413.152615 where: bonds (distance) C4'-P energy: -82.995 bonds (distance) P-C4' energy: -93.081 flat angles C4'-P-C4' energy: -88.108 flat angles P-C4'-P energy: -63.845 tors. eta vs tors. theta energy: -85.124 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 792 Temperature: 1.300000 Total energy: -1267.515528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.515528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.674677 (E_RNA) where: Base-Base interactions energy: -901.581 where: short stacking energy: -378.074 Base-Backbone interact. energy: 4.189 local terms energy: -387.283098 where: bonds (distance) C4'-P energy: -59.434 bonds (distance) P-C4' energy: -78.816 flat angles C4'-P-C4' energy: -88.292 flat angles P-C4'-P energy: -66.856 tors. eta vs tors. theta energy: -93.886 Dist. restrs. and SS energy: 17.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 792 Temperature: 1.350000 Total energy: -1215.174213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.174213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.775952 (E_RNA) where: Base-Base interactions energy: -854.235 where: short stacking energy: -335.188 Base-Backbone interact. energy: 2.032 local terms energy: -378.572536 where: bonds (distance) C4'-P energy: -77.341 bonds (distance) P-C4' energy: -85.266 flat angles C4'-P-C4' energy: -87.818 flat angles P-C4'-P energy: -56.525 tors. eta vs tors. theta energy: -71.623 Dist. restrs. and SS energy: 15.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 793 Temperature: 0.900000 Total energy: -1903.840919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.840919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.278588 (E_RNA) where: Base-Base interactions energy: -1324.449 where: short stacking energy: -579.601 Base-Backbone interact. energy: -2.088 local terms energy: -583.741326 where: bonds (distance) C4'-P energy: -93.539 bonds (distance) P-C4' energy: -104.634 flat angles C4'-P-C4' energy: -127.308 flat angles P-C4'-P energy: -85.207 tors. eta vs tors. theta energy: -173.054 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 793 Temperature: 0.950000 Total energy: -1806.174002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.174002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.900907 (E_RNA) where: Base-Base interactions energy: -1274.661 where: short stacking energy: -517.055 Base-Backbone interact. energy: -0.728 local terms energy: -532.511166 where: bonds (distance) C4'-P energy: -94.941 bonds (distance) P-C4' energy: -96.107 flat angles C4'-P-C4' energy: -114.221 flat angles P-C4'-P energy: -71.743 tors. eta vs tors. theta energy: -155.499 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 793 Temperature: 1.000000 Total energy: -1785.391937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.391937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.457192 (E_RNA) where: Base-Base interactions energy: -1246.008 where: short stacking energy: -527.388 Base-Backbone interact. energy: 4.764 local terms energy: -546.213764 where: bonds (distance) C4'-P energy: -100.246 bonds (distance) P-C4' energy: -92.047 flat angles C4'-P-C4' energy: -124.204 flat angles P-C4'-P energy: -69.736 tors. eta vs tors. theta energy: -159.982 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 793 Temperature: 1.050000 Total energy: -1658.786996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.786996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.940903 (E_RNA) where: Base-Base interactions energy: -1186.494 where: short stacking energy: -473.471 Base-Backbone interact. energy: 5.157 local terms energy: -480.603918 where: bonds (distance) C4'-P energy: -82.459 bonds (distance) P-C4' energy: -98.387 flat angles C4'-P-C4' energy: -105.695 flat angles P-C4'-P energy: -66.438 tors. eta vs tors. theta energy: -127.625 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 793 Temperature: 1.100000 Total energy: -1574.638657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.638657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.398910 (E_RNA) where: Base-Base interactions energy: -1113.073 where: short stacking energy: -430.236 Base-Backbone interact. energy: -1.015 local terms energy: -471.310094 where: bonds (distance) C4'-P energy: -88.841 bonds (distance) P-C4' energy: -90.600 flat angles C4'-P-C4' energy: -108.208 flat angles P-C4'-P energy: -69.534 tors. eta vs tors. theta energy: -114.127 Dist. restrs. and SS energy: 10.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 793 Temperature: 1.150000 Total energy: -1549.940927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.940927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.483385 (E_RNA) where: Base-Base interactions energy: -1067.978 where: short stacking energy: -451.804 Base-Backbone interact. energy: -2.851 local terms energy: -481.653682 where: bonds (distance) C4'-P energy: -84.706 bonds (distance) P-C4' energy: -92.136 flat angles C4'-P-C4' energy: -105.611 flat angles P-C4'-P energy: -70.369 tors. eta vs tors. theta energy: -128.832 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 793 Temperature: 1.200000 Total energy: -1406.112078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.112078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.872567 (E_RNA) where: Base-Base interactions energy: -960.441 where: short stacking energy: -393.250 Base-Backbone interact. energy: 0.175 local terms energy: -449.606218 where: bonds (distance) C4'-P energy: -101.907 bonds (distance) P-C4' energy: -88.654 flat angles C4'-P-C4' energy: -101.270 flat angles P-C4'-P energy: -61.408 tors. eta vs tors. theta energy: -96.367 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 793 Temperature: 1.250000 Total energy: -1355.323268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.323268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.466071 (E_RNA) where: Base-Base interactions energy: -954.240 where: short stacking energy: -382.936 Base-Backbone interact. energy: -0.474 local terms energy: -410.751926 where: bonds (distance) C4'-P energy: -86.713 bonds (distance) P-C4' energy: -84.747 flat angles C4'-P-C4' energy: -89.322 flat angles P-C4'-P energy: -58.950 tors. eta vs tors. theta energy: -91.020 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 793 Temperature: 1.300000 Total energy: -1263.386699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.386699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.722079 (E_RNA) where: Base-Base interactions energy: -885.049 where: short stacking energy: -336.588 Base-Backbone interact. energy: -2.559 local terms energy: -383.114091 where: bonds (distance) C4'-P energy: -83.075 bonds (distance) P-C4' energy: -70.206 flat angles C4'-P-C4' energy: -91.358 flat angles P-C4'-P energy: -59.508 tors. eta vs tors. theta energy: -78.968 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 793 Temperature: 1.350000 Total energy: -1231.244118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.244118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.747940 (E_RNA) where: Base-Base interactions energy: -877.715 where: short stacking energy: -330.423 Base-Backbone interact. energy: -1.974 local terms energy: -364.059615 where: bonds (distance) C4'-P energy: -75.813 bonds (distance) P-C4' energy: -76.224 flat angles C4'-P-C4' energy: -90.842 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -79.760 Dist. restrs. and SS energy: 12.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 794 Temperature: 0.900000 Total energy: -1896.182984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.182984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.195091 (E_RNA) where: Base-Base interactions energy: -1320.383 where: short stacking energy: -557.480 Base-Backbone interact. energy: -1.014 local terms energy: -580.797757 where: bonds (distance) C4'-P energy: -99.424 bonds (distance) P-C4' energy: -106.804 flat angles C4'-P-C4' energy: -121.802 flat angles P-C4'-P energy: -76.409 tors. eta vs tors. theta energy: -176.359 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 794 Temperature: 0.950000 Total energy: -1811.634348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.634348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.584608 (E_RNA) where: Base-Base interactions energy: -1284.585 where: short stacking energy: -534.731 Base-Backbone interact. energy: -3.279 local terms energy: -524.720170 where: bonds (distance) C4'-P energy: -95.158 bonds (distance) P-C4' energy: -100.139 flat angles C4'-P-C4' energy: -101.914 flat angles P-C4'-P energy: -73.996 tors. eta vs tors. theta energy: -153.513 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 794 Temperature: 1.000000 Total energy: -1788.281146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.281146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.336837 (E_RNA) where: Base-Base interactions energy: -1256.017 where: short stacking energy: -537.805 Base-Backbone interact. energy: -2.016 local terms energy: -531.303832 where: bonds (distance) C4'-P energy: -95.989 bonds (distance) P-C4' energy: -93.143 flat angles C4'-P-C4' energy: -119.593 flat angles P-C4'-P energy: -66.762 tors. eta vs tors. theta energy: -155.817 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 794 Temperature: 1.050000 Total energy: -1703.738963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.738963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.160450 (E_RNA) where: Base-Base interactions energy: -1193.586 where: short stacking energy: -479.753 Base-Backbone interact. energy: -1.904 local terms energy: -509.670276 where: bonds (distance) C4'-P energy: -99.663 bonds (distance) P-C4' energy: -94.587 flat angles C4'-P-C4' energy: -102.926 flat angles P-C4'-P energy: -71.297 tors. eta vs tors. theta energy: -141.197 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 794 Temperature: 1.100000 Total energy: -1583.301822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.301822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.688149 (E_RNA) where: Base-Base interactions energy: -1112.041 where: short stacking energy: -447.523 Base-Backbone interact. energy: -2.681 local terms energy: -475.966238 where: bonds (distance) C4'-P energy: -82.717 bonds (distance) P-C4' energy: -99.254 flat angles C4'-P-C4' energy: -107.399 flat angles P-C4'-P energy: -69.527 tors. eta vs tors. theta energy: -117.068 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 794 Temperature: 1.150000 Total energy: -1564.605368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.605368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.068000 (E_RNA) where: Base-Base interactions energy: -1103.474 where: short stacking energy: -461.487 Base-Backbone interact. energy: -0.520 local terms energy: -462.073916 where: bonds (distance) C4'-P energy: -93.871 bonds (distance) P-C4' energy: -77.824 flat angles C4'-P-C4' energy: -94.588 flat angles P-C4'-P energy: -64.623 tors. eta vs tors. theta energy: -131.169 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 794 Temperature: 1.200000 Total energy: -1468.602316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.602316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.654136 (E_RNA) where: Base-Base interactions energy: -1027.901 where: short stacking energy: -423.066 Base-Backbone interact. energy: -3.228 local terms energy: -442.524595 where: bonds (distance) C4'-P energy: -84.082 bonds (distance) P-C4' energy: -103.419 flat angles C4'-P-C4' energy: -95.082 flat angles P-C4'-P energy: -60.582 tors. eta vs tors. theta energy: -99.359 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 794 Temperature: 1.250000 Total energy: -1355.603957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.603957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.621647 (E_RNA) where: Base-Base interactions energy: -907.908 where: short stacking energy: -387.957 Base-Backbone interact. energy: -0.315 local terms energy: -449.397931 where: bonds (distance) C4'-P energy: -83.736 bonds (distance) P-C4' energy: -82.706 flat angles C4'-P-C4' energy: -103.847 flat angles P-C4'-P energy: -67.227 tors. eta vs tors. theta energy: -111.883 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 794 Temperature: 1.300000 Total energy: -1288.526501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.526501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.662557 (E_RNA) where: Base-Base interactions energy: -875.006 where: short stacking energy: -349.087 Base-Backbone interact. energy: -1.036 local terms energy: -429.621006 where: bonds (distance) C4'-P energy: -94.972 bonds (distance) P-C4' energy: -70.337 flat angles C4'-P-C4' energy: -94.476 flat angles P-C4'-P energy: -67.500 tors. eta vs tors. theta energy: -102.336 Dist. restrs. and SS energy: 17.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 794 Temperature: 1.350000 Total energy: -1218.417885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.417885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.523157 (E_RNA) where: Base-Base interactions energy: -847.986 where: short stacking energy: -339.144 Base-Backbone interact. energy: -0.721 local terms energy: -385.816208 where: bonds (distance) C4'-P energy: -76.928 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -90.272 flat angles P-C4'-P energy: -53.903 tors. eta vs tors. theta energy: -97.136 Dist. restrs. and SS energy: 16.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 795 Temperature: 0.900000 Total energy: -1910.028863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.028863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.838562 (E_RNA) where: Base-Base interactions energy: -1323.907 where: short stacking energy: -564.948 Base-Backbone interact. energy: 3.005 local terms energy: -595.936105 where: bonds (distance) C4'-P energy: -102.029 bonds (distance) P-C4' energy: -102.412 flat angles C4'-P-C4' energy: -124.893 flat angles P-C4'-P energy: -90.162 tors. eta vs tors. theta energy: -176.441 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 795 Temperature: 0.950000 Total energy: -1832.128142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.128142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.293782 (E_RNA) where: Base-Base interactions energy: -1294.302 where: short stacking energy: -537.587 Base-Backbone interact. energy: -3.450 local terms energy: -535.541948 where: bonds (distance) C4'-P energy: -89.814 bonds (distance) P-C4' energy: -106.004 flat angles C4'-P-C4' energy: -110.200 flat angles P-C4'-P energy: -71.398 tors. eta vs tors. theta energy: -158.126 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 795 Temperature: 1.000000 Total energy: -1802.296940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.296940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.975395 (E_RNA) where: Base-Base interactions energy: -1259.027 where: short stacking energy: -550.013 Base-Backbone interact. energy: 0.351 local terms energy: -545.299516 where: bonds (distance) C4'-P energy: -94.349 bonds (distance) P-C4' energy: -101.698 flat angles C4'-P-C4' energy: -116.477 flat angles P-C4'-P energy: -65.467 tors. eta vs tors. theta energy: -167.309 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 795 Temperature: 1.050000 Total energy: -1709.313769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.313769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.205383 (E_RNA) where: Base-Base interactions energy: -1196.359 where: short stacking energy: -465.367 Base-Backbone interact. energy: -0.472 local terms energy: -513.373970 where: bonds (distance) C4'-P energy: -98.357 bonds (distance) P-C4' energy: -95.793 flat angles C4'-P-C4' energy: -112.157 flat angles P-C4'-P energy: -68.538 tors. eta vs tors. theta energy: -138.529 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 795 Temperature: 1.100000 Total energy: -1585.251837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.251837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.542220 (E_RNA) where: Base-Base interactions energy: -1109.240 where: short stacking energy: -456.179 Base-Backbone interact. energy: -1.932 local terms energy: -485.370509 where: bonds (distance) C4'-P energy: -95.227 bonds (distance) P-C4' energy: -93.636 flat angles C4'-P-C4' energy: -96.000 flat angles P-C4'-P energy: -73.391 tors. eta vs tors. theta energy: -127.116 Dist. restrs. and SS energy: 11.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 795 Temperature: 1.150000 Total energy: -1547.914718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.914718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.333916 (E_RNA) where: Base-Base interactions energy: -1103.813 where: short stacking energy: -462.641 Base-Backbone interact. energy: 0.914 local terms energy: -447.435096 where: bonds (distance) C4'-P energy: -81.118 bonds (distance) P-C4' energy: -69.459 flat angles C4'-P-C4' energy: -105.595 flat angles P-C4'-P energy: -64.491 tors. eta vs tors. theta energy: -126.772 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 795 Temperature: 1.200000 Total energy: -1416.112596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.112596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.788198 (E_RNA) where: Base-Base interactions energy: -980.108 where: short stacking energy: -381.283 Base-Backbone interact. energy: -1.177 local terms energy: -439.503565 where: bonds (distance) C4'-P energy: -88.156 bonds (distance) P-C4' energy: -85.635 flat angles C4'-P-C4' energy: -100.854 flat angles P-C4'-P energy: -60.104 tors. eta vs tors. theta energy: -104.755 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 795 Temperature: 1.250000 Total energy: -1344.841089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.841089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.247525 (E_RNA) where: Base-Base interactions energy: -936.296 where: short stacking energy: -363.138 Base-Backbone interact. energy: -1.911 local terms energy: -408.040399 where: bonds (distance) C4'-P energy: -73.635 bonds (distance) P-C4' energy: -89.126 flat angles C4'-P-C4' energy: -94.708 flat angles P-C4'-P energy: -60.459 tors. eta vs tors. theta energy: -90.112 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 795 Temperature: 1.300000 Total energy: -1276.560077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.560077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.294155 (E_RNA) where: Base-Base interactions energy: -913.461 where: short stacking energy: -363.374 Base-Backbone interact. energy: -3.628 local terms energy: -376.204816 where: bonds (distance) C4'-P energy: -65.753 bonds (distance) P-C4' energy: -72.324 flat angles C4'-P-C4' energy: -84.973 flat angles P-C4'-P energy: -60.216 tors. eta vs tors. theta energy: -92.939 Dist. restrs. and SS energy: 16.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 795 Temperature: 1.350000 Total energy: -1207.277231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.277231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.019311 (E_RNA) where: Base-Base interactions energy: -859.025 where: short stacking energy: -352.026 Base-Backbone interact. energy: 1.638 local terms energy: -359.632764 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -64.101 flat angles C4'-P-C4' energy: -84.673 flat angles P-C4'-P energy: -62.641 tors. eta vs tors. theta energy: -86.844 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 796 Temperature: 0.900000 Total energy: -1915.466871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.466871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.724072 (E_RNA) where: Base-Base interactions energy: -1333.399 where: short stacking energy: -585.920 Base-Backbone interact. energy: 1.693 local terms energy: -590.018034 where: bonds (distance) C4'-P energy: -106.255 bonds (distance) P-C4' energy: -100.577 flat angles C4'-P-C4' energy: -120.305 flat angles P-C4'-P energy: -92.358 tors. eta vs tors. theta energy: -170.523 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 796 Temperature: 0.950000 Total energy: -1844.322649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.322649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.070924 (E_RNA) where: Base-Base interactions energy: -1300.142 where: short stacking energy: -531.780 Base-Backbone interact. energy: -0.057 local terms energy: -544.872572 where: bonds (distance) C4'-P energy: -108.110 bonds (distance) P-C4' energy: -93.795 flat angles C4'-P-C4' energy: -112.712 flat angles P-C4'-P energy: -76.736 tors. eta vs tors. theta energy: -153.519 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 796 Temperature: 1.000000 Total energy: -1738.022211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.022211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.251374 (E_RNA) where: Base-Base interactions energy: -1217.387 where: short stacking energy: -498.516 Base-Backbone interact. energy: 0.942 local terms energy: -522.806707 where: bonds (distance) C4'-P energy: -92.475 bonds (distance) P-C4' energy: -113.169 flat angles C4'-P-C4' energy: -105.565 flat angles P-C4'-P energy: -68.808 tors. eta vs tors. theta energy: -142.789 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 796 Temperature: 1.050000 Total energy: -1757.156477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.156477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.171120 (E_RNA) where: Base-Base interactions energy: -1225.097 where: short stacking energy: -506.630 Base-Backbone interact. energy: -1.236 local terms energy: -531.838176 where: bonds (distance) C4'-P energy: -93.572 bonds (distance) P-C4' energy: -99.769 flat angles C4'-P-C4' energy: -107.211 flat angles P-C4'-P energy: -73.822 tors. eta vs tors. theta energy: -157.464 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 796 Temperature: 1.100000 Total energy: -1591.946792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.946792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.213195 (E_RNA) where: Base-Base interactions energy: -1106.431 where: short stacking energy: -442.532 Base-Backbone interact. energy: 0.052 local terms energy: -494.833941 where: bonds (distance) C4'-P energy: -82.903 bonds (distance) P-C4' energy: -92.865 flat angles C4'-P-C4' energy: -113.262 flat angles P-C4'-P energy: -77.909 tors. eta vs tors. theta energy: -127.895 Dist. restrs. and SS energy: 9.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 796 Temperature: 1.150000 Total energy: -1514.744304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.744304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.635710 (E_RNA) where: Base-Base interactions energy: -1050.624 where: short stacking energy: -423.702 Base-Backbone interact. energy: -0.759 local terms energy: -465.252204 where: bonds (distance) C4'-P energy: -96.178 bonds (distance) P-C4' energy: -90.318 flat angles C4'-P-C4' energy: -98.824 flat angles P-C4'-P energy: -58.012 tors. eta vs tors. theta energy: -121.920 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 796 Temperature: 1.200000 Total energy: -1416.203129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.203129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.501394 (E_RNA) where: Base-Base interactions energy: -962.961 where: short stacking energy: -377.401 Base-Backbone interact. energy: -3.749 local terms energy: -451.791814 where: bonds (distance) C4'-P energy: -99.372 bonds (distance) P-C4' energy: -94.942 flat angles C4'-P-C4' energy: -105.119 flat angles P-C4'-P energy: -54.785 tors. eta vs tors. theta energy: -97.575 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 796 Temperature: 1.250000 Total energy: -1388.650899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.650899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.961795 (E_RNA) where: Base-Base interactions energy: -947.267 where: short stacking energy: -364.441 Base-Backbone interact. energy: -3.353 local terms energy: -444.341756 where: bonds (distance) C4'-P energy: -88.619 bonds (distance) P-C4' energy: -99.853 flat angles C4'-P-C4' energy: -87.229 flat angles P-C4'-P energy: -65.343 tors. eta vs tors. theta energy: -103.297 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 796 Temperature: 1.300000 Total energy: -1273.623123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.623123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.429499 (E_RNA) where: Base-Base interactions energy: -896.701 where: short stacking energy: -351.478 Base-Backbone interact. energy: 0.411 local terms energy: -388.139633 where: bonds (distance) C4'-P energy: -72.430 bonds (distance) P-C4' energy: -86.748 flat angles C4'-P-C4' energy: -84.224 flat angles P-C4'-P energy: -60.950 tors. eta vs tors. theta energy: -83.787 Dist. restrs. and SS energy: 10.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 796 Temperature: 1.350000 Total energy: -1185.134596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.134596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.168028 (E_RNA) where: Base-Base interactions energy: -820.625 where: short stacking energy: -314.537 Base-Backbone interact. energy: -1.964 local terms energy: -369.578195 where: bonds (distance) C4'-P energy: -72.932 bonds (distance) P-C4' energy: -103.178 flat angles C4'-P-C4' energy: -86.701 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -72.283 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 797 Temperature: 0.900000 Total energy: -1893.630848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.630848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.542855 (E_RNA) where: Base-Base interactions energy: -1317.567 where: short stacking energy: -587.179 Base-Backbone interact. energy: -2.673 local terms energy: -580.302649 where: bonds (distance) C4'-P energy: -108.364 bonds (distance) P-C4' energy: -98.925 flat angles C4'-P-C4' energy: -120.663 flat angles P-C4'-P energy: -85.802 tors. eta vs tors. theta energy: -166.548 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 797 Temperature: 0.950000 Total energy: -1836.912874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.912874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.872968 (E_RNA) where: Base-Base interactions energy: -1291.984 where: short stacking energy: -547.279 Base-Backbone interact. energy: -0.864 local terms energy: -545.025363 where: bonds (distance) C4'-P energy: -93.079 bonds (distance) P-C4' energy: -102.309 flat angles C4'-P-C4' energy: -113.990 flat angles P-C4'-P energy: -82.067 tors. eta vs tors. theta energy: -153.580 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 797 Temperature: 1.000000 Total energy: -1745.735953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.735953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.569418 (E_RNA) where: Base-Base interactions energy: -1218.023 where: short stacking energy: -475.235 Base-Backbone interact. energy: -3.388 local terms energy: -525.158621 where: bonds (distance) C4'-P energy: -107.022 bonds (distance) P-C4' energy: -97.578 flat angles C4'-P-C4' energy: -113.122 flat angles P-C4'-P energy: -68.445 tors. eta vs tors. theta energy: -138.992 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 797 Temperature: 1.050000 Total energy: -1725.179995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.179995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.365467 (E_RNA) where: Base-Base interactions energy: -1199.367 where: short stacking energy: -497.914 Base-Backbone interact. energy: -3.499 local terms energy: -523.499624 where: bonds (distance) C4'-P energy: -99.780 bonds (distance) P-C4' energy: -99.179 flat angles C4'-P-C4' energy: -106.104 flat angles P-C4'-P energy: -71.076 tors. eta vs tors. theta energy: -147.360 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 797 Temperature: 1.100000 Total energy: -1587.692051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.692051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.585352 (E_RNA) where: Base-Base interactions energy: -1124.582 where: short stacking energy: -448.146 Base-Backbone interact. energy: 6.342 local terms energy: -476.344743 where: bonds (distance) C4'-P energy: -86.787 bonds (distance) P-C4' energy: -98.016 flat angles C4'-P-C4' energy: -101.481 flat angles P-C4'-P energy: -62.069 tors. eta vs tors. theta energy: -127.991 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 797 Temperature: 1.150000 Total energy: -1482.540132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.540132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.126883 (E_RNA) where: Base-Base interactions energy: -1009.734 where: short stacking energy: -421.245 Base-Backbone interact. energy: -0.982 local terms energy: -476.410844 where: bonds (distance) C4'-P energy: -84.158 bonds (distance) P-C4' energy: -107.636 flat angles C4'-P-C4' energy: -108.288 flat angles P-C4'-P energy: -61.076 tors. eta vs tors. theta energy: -115.253 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 797 Temperature: 1.200000 Total energy: -1384.122774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.122774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.093423 (E_RNA) where: Base-Base interactions energy: -974.177 where: short stacking energy: -397.680 Base-Backbone interact. energy: 9.909 local terms energy: -423.824673 where: bonds (distance) C4'-P energy: -91.536 bonds (distance) P-C4' energy: -78.956 flat angles C4'-P-C4' energy: -110.079 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -96.365 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 797 Temperature: 1.250000 Total energy: -1412.667049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.667049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.152884 (E_RNA) where: Base-Base interactions energy: -981.437 where: short stacking energy: -386.640 Base-Backbone interact. energy: -2.968 local terms energy: -432.748063 where: bonds (distance) C4'-P energy: -81.639 bonds (distance) P-C4' energy: -82.051 flat angles C4'-P-C4' energy: -105.751 flat angles P-C4'-P energy: -64.476 tors. eta vs tors. theta energy: -98.831 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 797 Temperature: 1.300000 Total energy: -1296.064908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.064908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.127805 (E_RNA) where: Base-Base interactions energy: -906.262 where: short stacking energy: -359.486 Base-Backbone interact. energy: 9.280 local terms energy: -410.146267 where: bonds (distance) C4'-P energy: -72.984 bonds (distance) P-C4' energy: -98.028 flat angles C4'-P-C4' energy: -83.478 flat angles P-C4'-P energy: -65.391 tors. eta vs tors. theta energy: -90.265 Dist. restrs. and SS energy: 11.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 797 Temperature: 1.350000 Total energy: -1187.149241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.149241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.317614 (E_RNA) where: Base-Base interactions energy: -828.050 where: short stacking energy: -331.613 Base-Backbone interact. energy: 3.899 local terms energy: -371.167300 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -88.278 flat angles C4'-P-C4' energy: -91.958 flat angles P-C4'-P energy: -56.748 tors. eta vs tors. theta energy: -74.456 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 798 Temperature: 0.900000 Total energy: -1921.284018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.284018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.526065 (E_RNA) where: Base-Base interactions energy: -1314.598 where: short stacking energy: -566.668 Base-Backbone interact. energy: -2.428 local terms energy: -611.499610 where: bonds (distance) C4'-P energy: -110.563 bonds (distance) P-C4' energy: -111.054 flat angles C4'-P-C4' energy: -126.646 flat angles P-C4'-P energy: -90.917 tors. eta vs tors. theta energy: -172.320 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 798 Temperature: 0.950000 Total energy: -1819.436141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.436141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.588474 (E_RNA) where: Base-Base interactions energy: -1255.276 where: short stacking energy: -542.511 Base-Backbone interact. energy: 1.841 local terms energy: -570.153635 where: bonds (distance) C4'-P energy: -87.420 bonds (distance) P-C4' energy: -108.554 flat angles C4'-P-C4' energy: -116.976 flat angles P-C4'-P energy: -94.395 tors. eta vs tors. theta energy: -162.808 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 798 Temperature: 1.000000 Total energy: -1745.168397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.168397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.551026 (E_RNA) where: Base-Base interactions energy: -1226.051 where: short stacking energy: -513.600 Base-Backbone interact. energy: 0.811 local terms energy: -521.310850 where: bonds (distance) C4'-P energy: -88.978 bonds (distance) P-C4' energy: -101.996 flat angles C4'-P-C4' energy: -123.908 flat angles P-C4'-P energy: -67.849 tors. eta vs tors. theta energy: -138.580 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 798 Temperature: 1.050000 Total energy: -1691.917750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.917750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.257312 (E_RNA) where: Base-Base interactions energy: -1178.642 where: short stacking energy: -479.971 Base-Backbone interact. energy: -2.033 local terms energy: -513.582025 where: bonds (distance) C4'-P energy: -108.533 bonds (distance) P-C4' energy: -79.064 flat angles C4'-P-C4' energy: -115.139 flat angles P-C4'-P energy: -68.536 tors. eta vs tors. theta energy: -142.310 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 798 Temperature: 1.100000 Total energy: -1608.140041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.140041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.141813 (E_RNA) where: Base-Base interactions energy: -1118.666 where: short stacking energy: -478.185 Base-Backbone interact. energy: -3.224 local terms energy: -492.251642 where: bonds (distance) C4'-P energy: -94.735 bonds (distance) P-C4' energy: -89.516 flat angles C4'-P-C4' energy: -100.916 flat angles P-C4'-P energy: -71.329 tors. eta vs tors. theta energy: -135.755 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 798 Temperature: 1.150000 Total energy: -1521.575255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.575255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.811023 (E_RNA) where: Base-Base interactions energy: -1045.653 where: short stacking energy: -428.817 Base-Backbone interact. energy: 3.012 local terms energy: -483.170085 where: bonds (distance) C4'-P energy: -88.030 bonds (distance) P-C4' energy: -93.760 flat angles C4'-P-C4' energy: -109.450 flat angles P-C4'-P energy: -68.112 tors. eta vs tors. theta energy: -123.817 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 798 Temperature: 1.200000 Total energy: -1446.664038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.664038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.477813 (E_RNA) where: Base-Base interactions energy: -1003.894 where: short stacking energy: -397.335 Base-Backbone interact. energy: 3.062 local terms energy: -448.646174 where: bonds (distance) C4'-P energy: -87.725 bonds (distance) P-C4' energy: -95.605 flat angles C4'-P-C4' energy: -81.529 flat angles P-C4'-P energy: -71.277 tors. eta vs tors. theta energy: -112.510 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 798 Temperature: 1.250000 Total energy: -1356.388582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.388582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.106468 (E_RNA) where: Base-Base interactions energy: -956.008 where: short stacking energy: -377.822 Base-Backbone interact. energy: 0.269 local terms energy: -408.367818 where: bonds (distance) C4'-P energy: -72.815 bonds (distance) P-C4' energy: -97.835 flat angles C4'-P-C4' energy: -89.270 flat angles P-C4'-P energy: -56.500 tors. eta vs tors. theta energy: -91.948 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 798 Temperature: 1.300000 Total energy: -1257.303681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.303681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.620393 (E_RNA) where: Base-Base interactions energy: -879.926 where: short stacking energy: -347.288 Base-Backbone interact. energy: 0.568 local terms energy: -384.262692 where: bonds (distance) C4'-P energy: -65.216 bonds (distance) P-C4' energy: -77.772 flat angles C4'-P-C4' energy: -92.383 flat angles P-C4'-P energy: -62.964 tors. eta vs tors. theta energy: -85.927 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 798 Temperature: 1.350000 Total energy: -1159.845742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.845742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.490751 (E_RNA) where: Base-Base interactions energy: -794.385 where: short stacking energy: -300.141 Base-Backbone interact. energy: 3.235 local terms energy: -386.340432 where: bonds (distance) C4'-P energy: -69.179 bonds (distance) P-C4' energy: -91.459 flat angles C4'-P-C4' energy: -91.317 flat angles P-C4'-P energy: -61.035 tors. eta vs tors. theta energy: -73.350 Dist. restrs. and SS energy: 17.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 799 Temperature: 0.900000 Total energy: -1902.607612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.607612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.613920 (E_RNA) where: Base-Base interactions energy: -1312.088 where: short stacking energy: -574.586 Base-Backbone interact. energy: -1.592 local terms energy: -595.933486 where: bonds (distance) C4'-P energy: -105.420 bonds (distance) P-C4' energy: -113.715 flat angles C4'-P-C4' energy: -124.434 flat angles P-C4'-P energy: -79.595 tors. eta vs tors. theta energy: -172.770 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 799 Temperature: 0.950000 Total energy: -1827.629748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.629748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.612451 (E_RNA) where: Base-Base interactions energy: -1281.158 where: short stacking energy: -520.274 Base-Backbone interact. energy: -3.370 local terms energy: -544.084467 where: bonds (distance) C4'-P energy: -96.628 bonds (distance) P-C4' energy: -102.608 flat angles C4'-P-C4' energy: -122.024 flat angles P-C4'-P energy: -71.854 tors. eta vs tors. theta energy: -150.970 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 799 Temperature: 1.000000 Total energy: -1751.828949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.828949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.142582 (E_RNA) where: Base-Base interactions energy: -1225.485 where: short stacking energy: -510.663 Base-Backbone interact. energy: 0.507 local terms energy: -528.164387 where: bonds (distance) C4'-P energy: -103.666 bonds (distance) P-C4' energy: -84.120 flat angles C4'-P-C4' energy: -115.856 flat angles P-C4'-P energy: -75.311 tors. eta vs tors. theta energy: -149.211 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 799 Temperature: 1.050000 Total energy: -1735.832382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.832382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.758106 (E_RNA) where: Base-Base interactions energy: -1204.655 where: short stacking energy: -488.406 Base-Backbone interact. energy: -1.489 local terms energy: -530.614876 where: bonds (distance) C4'-P energy: -94.537 bonds (distance) P-C4' energy: -104.738 flat angles C4'-P-C4' energy: -104.318 flat angles P-C4'-P energy: -85.472 tors. eta vs tors. theta energy: -141.550 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 799 Temperature: 1.100000 Total energy: -1588.067448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.067448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.550320 (E_RNA) where: Base-Base interactions energy: -1108.783 where: short stacking energy: -470.358 Base-Backbone interact. energy: 1.779 local terms energy: -483.546520 where: bonds (distance) C4'-P energy: -90.910 bonds (distance) P-C4' energy: -97.403 flat angles C4'-P-C4' energy: -107.581 flat angles P-C4'-P energy: -59.818 tors. eta vs tors. theta energy: -127.835 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 799 Temperature: 1.150000 Total energy: -1542.058727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.058727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.451907 (E_RNA) where: Base-Base interactions energy: -1068.184 where: short stacking energy: -425.021 Base-Backbone interact. energy: -0.748 local terms energy: -475.519327 where: bonds (distance) C4'-P energy: -82.979 bonds (distance) P-C4' energy: -95.461 flat angles C4'-P-C4' energy: -109.275 flat angles P-C4'-P energy: -66.390 tors. eta vs tors. theta energy: -121.414 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 799 Temperature: 1.200000 Total energy: -1394.717541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.717541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.702772 (E_RNA) where: Base-Base interactions energy: -979.083 where: short stacking energy: -376.104 Base-Backbone interact. energy: 1.133 local terms energy: -422.753292 where: bonds (distance) C4'-P energy: -89.542 bonds (distance) P-C4' energy: -88.945 flat angles C4'-P-C4' energy: -93.660 flat angles P-C4'-P energy: -59.425 tors. eta vs tors. theta energy: -91.181 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 799 Temperature: 1.250000 Total energy: -1367.573470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.573470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.731107 (E_RNA) where: Base-Base interactions energy: -963.836 where: short stacking energy: -371.390 Base-Backbone interact. energy: 3.525 local terms energy: -413.420120 where: bonds (distance) C4'-P energy: -70.730 bonds (distance) P-C4' energy: -91.444 flat angles C4'-P-C4' energy: -89.047 flat angles P-C4'-P energy: -71.078 tors. eta vs tors. theta energy: -91.122 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 799 Temperature: 1.300000 Total energy: -1273.499315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.499315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.282477 (E_RNA) where: Base-Base interactions energy: -862.654 where: short stacking energy: -330.604 Base-Backbone interact. energy: -1.539 local terms energy: -418.089102 where: bonds (distance) C4'-P energy: -89.552 bonds (distance) P-C4' energy: -88.643 flat angles C4'-P-C4' energy: -92.982 flat angles P-C4'-P energy: -57.116 tors. eta vs tors. theta energy: -89.795 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 799 Temperature: 1.350000 Total energy: -1216.620227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.620227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.366782 (E_RNA) where: Base-Base interactions energy: -854.385 where: short stacking energy: -322.573 Base-Backbone interact. energy: -2.183 local terms energy: -367.798595 where: bonds (distance) C4'-P energy: -77.056 bonds (distance) P-C4' energy: -96.044 flat angles C4'-P-C4' energy: -71.135 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -84.367 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 800 Temperature: 0.900000 Total energy: -1911.893461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.893461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.490669 (E_RNA) where: Base-Base interactions energy: -1318.922 where: short stacking energy: -571.547 Base-Backbone interact. energy: 1.005 local terms energy: -600.573874 where: bonds (distance) C4'-P energy: -112.420 bonds (distance) P-C4' energy: -101.854 flat angles C4'-P-C4' energy: -121.285 flat angles P-C4'-P energy: -85.417 tors. eta vs tors. theta energy: -179.598 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 800 Temperature: 0.950000 Total energy: -1831.118127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.118127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.146866 (E_RNA) where: Base-Base interactions energy: -1278.690 where: short stacking energy: -536.000 Base-Backbone interact. energy: 1.306 local terms energy: -554.761983 where: bonds (distance) C4'-P energy: -93.919 bonds (distance) P-C4' energy: -95.526 flat angles C4'-P-C4' energy: -125.826 flat angles P-C4'-P energy: -76.310 tors. eta vs tors. theta energy: -163.181 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 800 Temperature: 1.000000 Total energy: -1749.259717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.259717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.469015 (E_RNA) where: Base-Base interactions energy: -1223.664 where: short stacking energy: -499.001 Base-Backbone interact. energy: -1.333 local terms energy: -525.471711 where: bonds (distance) C4'-P energy: -107.847 bonds (distance) P-C4' energy: -84.949 flat angles C4'-P-C4' energy: -123.537 flat angles P-C4'-P energy: -65.699 tors. eta vs tors. theta energy: -143.440 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 800 Temperature: 1.050000 Total energy: -1700.431206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.431206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.538148 (E_RNA) where: Base-Base interactions energy: -1172.991 where: short stacking energy: -467.282 Base-Backbone interact. energy: -1.175 local terms energy: -528.371845 where: bonds (distance) C4'-P energy: -95.684 bonds (distance) P-C4' energy: -103.301 flat angles C4'-P-C4' energy: -113.579 flat angles P-C4'-P energy: -73.320 tors. eta vs tors. theta energy: -142.488 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 800 Temperature: 1.100000 Total energy: -1581.229577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.229577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.578740 (E_RNA) where: Base-Base interactions energy: -1120.669 where: short stacking energy: -444.645 Base-Backbone interact. energy: -4.065 local terms energy: -457.845458 where: bonds (distance) C4'-P energy: -75.711 bonds (distance) P-C4' energy: -106.759 flat angles C4'-P-C4' energy: -102.315 flat angles P-C4'-P energy: -52.408 tors. eta vs tors. theta energy: -120.653 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 800 Temperature: 1.150000 Total energy: -1547.786071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.786071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.626270 (E_RNA) where: Base-Base interactions energy: -1087.119 where: short stacking energy: -442.046 Base-Backbone interact. energy: -2.132 local terms energy: -461.374742 where: bonds (distance) C4'-P energy: -93.452 bonds (distance) P-C4' energy: -91.681 flat angles C4'-P-C4' energy: -102.553 flat angles P-C4'-P energy: -61.412 tors. eta vs tors. theta energy: -112.276 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 800 Temperature: 1.200000 Total energy: -1396.563479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.563479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.220682 (E_RNA) where: Base-Base interactions energy: -952.470 where: short stacking energy: -400.770 Base-Backbone interact. energy: -0.072 local terms energy: -453.678642 where: bonds (distance) C4'-P energy: -86.698 bonds (distance) P-C4' energy: -95.631 flat angles C4'-P-C4' energy: -97.861 flat angles P-C4'-P energy: -53.933 tors. eta vs tors. theta energy: -119.555 Dist. restrs. and SS energy: 9.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 800 Temperature: 1.250000 Total energy: -1364.366622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.366622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.966912 (E_RNA) where: Base-Base interactions energy: -952.358 where: short stacking energy: -356.327 Base-Backbone interact. energy: 4.147 local terms energy: -418.756201 where: bonds (distance) C4'-P energy: -80.205 bonds (distance) P-C4' energy: -102.358 flat angles C4'-P-C4' energy: -85.165 flat angles P-C4'-P energy: -56.012 tors. eta vs tors. theta energy: -95.016 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 800 Temperature: 1.300000 Total energy: -1263.464666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.464666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.617711 (E_RNA) where: Base-Base interactions energy: -863.294 where: short stacking energy: -342.113 Base-Backbone interact. energy: -1.509 local terms energy: -407.813806 where: bonds (distance) C4'-P energy: -68.143 bonds (distance) P-C4' energy: -82.176 flat angles C4'-P-C4' energy: -93.025 flat angles P-C4'-P energy: -63.776 tors. eta vs tors. theta energy: -100.694 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 800 Temperature: 1.350000 Total energy: -1159.854454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.854454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.130091 (E_RNA) where: Base-Base interactions energy: -818.908 where: short stacking energy: -310.801 Base-Backbone interact. energy: 0.125 local terms energy: -356.347667 where: bonds (distance) C4'-P energy: -71.413 bonds (distance) P-C4' energy: -78.781 flat angles C4'-P-C4' energy: -82.580 flat angles P-C4'-P energy: -49.804 tors. eta vs tors. theta energy: -73.769 Dist. restrs. and SS energy: 15.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 801 Temperature: 0.900000 Total energy: -1936.247858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.247858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.398964 (E_RNA) where: Base-Base interactions energy: -1344.209 where: short stacking energy: -593.222 Base-Backbone interact. energy: -1.297 local terms energy: -597.893097 where: bonds (distance) C4'-P energy: -104.182 bonds (distance) P-C4' energy: -110.774 flat angles C4'-P-C4' energy: -120.542 flat angles P-C4'-P energy: -80.812 tors. eta vs tors. theta energy: -181.583 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 801 Temperature: 0.950000 Total energy: -1784.370868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.370868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.698228 (E_RNA) where: Base-Base interactions energy: -1237.034 where: short stacking energy: -503.490 Base-Backbone interact. energy: -2.241 local terms energy: -546.422774 where: bonds (distance) C4'-P energy: -98.507 bonds (distance) P-C4' energy: -91.318 flat angles C4'-P-C4' energy: -130.662 flat angles P-C4'-P energy: -71.167 tors. eta vs tors. theta energy: -154.769 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 801 Temperature: 1.000000 Total energy: -1760.475330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.475330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.058077 (E_RNA) where: Base-Base interactions energy: -1219.672 where: short stacking energy: -494.427 Base-Backbone interact. energy: -4.345 local terms energy: -538.041108 where: bonds (distance) C4'-P energy: -101.342 bonds (distance) P-C4' energy: -95.700 flat angles C4'-P-C4' energy: -112.178 flat angles P-C4'-P energy: -73.256 tors. eta vs tors. theta energy: -155.566 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 801 Temperature: 1.050000 Total energy: -1700.602127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.602127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.724848 (E_RNA) where: Base-Base interactions energy: -1179.859 where: short stacking energy: -495.745 Base-Backbone interact. energy: -1.693 local terms energy: -520.173155 where: bonds (distance) C4'-P energy: -94.790 bonds (distance) P-C4' energy: -96.662 flat angles C4'-P-C4' energy: -110.141 flat angles P-C4'-P energy: -65.842 tors. eta vs tors. theta energy: -152.738 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 801 Temperature: 1.100000 Total energy: -1618.217846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.217846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.309366 (E_RNA) where: Base-Base interactions energy: -1135.946 where: short stacking energy: -447.361 Base-Backbone interact. energy: -1.440 local terms energy: -481.923613 where: bonds (distance) C4'-P energy: -83.125 bonds (distance) P-C4' energy: -85.693 flat angles C4'-P-C4' energy: -106.466 flat angles P-C4'-P energy: -71.462 tors. eta vs tors. theta energy: -135.179 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 801 Temperature: 1.150000 Total energy: -1561.962764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.962764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.650585 (E_RNA) where: Base-Base interactions energy: -1091.386 where: short stacking energy: -438.951 Base-Backbone interact. energy: -0.826 local terms energy: -472.438561 where: bonds (distance) C4'-P energy: -95.045 bonds (distance) P-C4' energy: -92.935 flat angles C4'-P-C4' energy: -88.135 flat angles P-C4'-P energy: -70.415 tors. eta vs tors. theta energy: -125.910 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 801 Temperature: 1.200000 Total energy: -1435.392431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.392431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.620325 (E_RNA) where: Base-Base interactions energy: -998.100 where: short stacking energy: -399.267 Base-Backbone interact. energy: 0.182 local terms energy: -445.702722 where: bonds (distance) C4'-P energy: -80.751 bonds (distance) P-C4' energy: -96.167 flat angles C4'-P-C4' energy: -99.528 flat angles P-C4'-P energy: -64.300 tors. eta vs tors. theta energy: -104.957 Dist. restrs. and SS energy: 8.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 801 Temperature: 1.250000 Total energy: -1335.815747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.815747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.339548 (E_RNA) where: Base-Base interactions energy: -923.233 where: short stacking energy: -383.718 Base-Backbone interact. energy: -0.496 local terms energy: -423.609770 where: bonds (distance) C4'-P energy: -70.610 bonds (distance) P-C4' energy: -81.099 flat angles C4'-P-C4' energy: -100.924 flat angles P-C4'-P energy: -61.565 tors. eta vs tors. theta energy: -109.412 Dist. restrs. and SS energy: 11.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 801 Temperature: 1.300000 Total energy: -1287.138073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.138073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.683241 (E_RNA) where: Base-Base interactions energy: -895.657 where: short stacking energy: -354.994 Base-Backbone interact. energy: 0.057 local terms energy: -398.083610 where: bonds (distance) C4'-P energy: -69.579 bonds (distance) P-C4' energy: -86.267 flat angles C4'-P-C4' energy: -96.932 flat angles P-C4'-P energy: -47.539 tors. eta vs tors. theta energy: -97.766 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 801 Temperature: 1.350000 Total energy: -1174.126098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.126098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.672682 (E_RNA) where: Base-Base interactions energy: -813.544 where: short stacking energy: -323.114 Base-Backbone interact. energy: 2.074 local terms energy: -376.202707 where: bonds (distance) C4'-P energy: -76.348 bonds (distance) P-C4' energy: -91.404 flat angles C4'-P-C4' energy: -88.754 flat angles P-C4'-P energy: -51.825 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: 13.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 802 Temperature: 0.900000 Total energy: -1908.552070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.552070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.313252 (E_RNA) where: Base-Base interactions energy: -1333.122 where: short stacking energy: -566.136 Base-Backbone interact. energy: 1.583 local terms energy: -583.774693 where: bonds (distance) C4'-P energy: -97.068 bonds (distance) P-C4' energy: -97.223 flat angles C4'-P-C4' energy: -123.436 flat angles P-C4'-P energy: -86.765 tors. eta vs tors. theta energy: -179.283 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 802 Temperature: 0.950000 Total energy: -1806.124190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.124190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.447607 (E_RNA) where: Base-Base interactions energy: -1271.098 where: short stacking energy: -521.533 Base-Backbone interact. energy: 1.301 local terms energy: -537.650642 where: bonds (distance) C4'-P energy: -96.086 bonds (distance) P-C4' energy: -99.189 flat angles C4'-P-C4' energy: -115.187 flat angles P-C4'-P energy: -77.097 tors. eta vs tors. theta energy: -150.091 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 802 Temperature: 1.000000 Total energy: -1751.151438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.151438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.517029 (E_RNA) where: Base-Base interactions energy: -1230.472 where: short stacking energy: -510.761 Base-Backbone interact. energy: -4.056 local terms energy: -517.988460 where: bonds (distance) C4'-P energy: -89.342 bonds (distance) P-C4' energy: -93.930 flat angles C4'-P-C4' energy: -110.966 flat angles P-C4'-P energy: -82.937 tors. eta vs tors. theta energy: -140.814 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 802 Temperature: 1.050000 Total energy: -1726.738335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.738335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.767879 (E_RNA) where: Base-Base interactions energy: -1199.624 where: short stacking energy: -512.023 Base-Backbone interact. energy: -2.612 local terms energy: -527.531193 where: bonds (distance) C4'-P energy: -93.062 bonds (distance) P-C4' energy: -94.045 flat angles C4'-P-C4' energy: -106.023 flat angles P-C4'-P energy: -79.647 tors. eta vs tors. theta energy: -154.753 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 802 Temperature: 1.100000 Total energy: -1575.215544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.215544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.319491 (E_RNA) where: Base-Base interactions energy: -1110.162 where: short stacking energy: -443.085 Base-Backbone interact. energy: -0.889 local terms energy: -466.267967 where: bonds (distance) C4'-P energy: -87.993 bonds (distance) P-C4' energy: -90.489 flat angles C4'-P-C4' energy: -104.094 flat angles P-C4'-P energy: -59.367 tors. eta vs tors. theta energy: -124.325 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 802 Temperature: 1.150000 Total energy: -1552.388873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.388873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.283118 (E_RNA) where: Base-Base interactions energy: -1063.431 where: short stacking energy: -459.992 Base-Backbone interact. energy: -2.924 local terms energy: -492.927610 where: bonds (distance) C4'-P energy: -95.082 bonds (distance) P-C4' energy: -83.187 flat angles C4'-P-C4' energy: -113.605 flat angles P-C4'-P energy: -77.535 tors. eta vs tors. theta energy: -123.519 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 802 Temperature: 1.200000 Total energy: -1498.449313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.449313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.994091 (E_RNA) where: Base-Base interactions energy: -1030.443 where: short stacking energy: -418.348 Base-Backbone interact. energy: 1.745 local terms energy: -480.296562 where: bonds (distance) C4'-P energy: -100.322 bonds (distance) P-C4' energy: -90.970 flat angles C4'-P-C4' energy: -103.400 flat angles P-C4'-P energy: -74.582 tors. eta vs tors. theta energy: -111.021 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 802 Temperature: 1.250000 Total energy: -1351.893376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.893376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.735494 (E_RNA) where: Base-Base interactions energy: -931.201 where: short stacking energy: -371.853 Base-Backbone interact. energy: 1.663 local terms energy: -427.197316 where: bonds (distance) C4'-P energy: -84.295 bonds (distance) P-C4' energy: -83.383 flat angles C4'-P-C4' energy: -90.911 flat angles P-C4'-P energy: -67.935 tors. eta vs tors. theta energy: -100.674 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 802 Temperature: 1.300000 Total energy: -1270.729167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.729167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.382414 (E_RNA) where: Base-Base interactions energy: -890.888 where: short stacking energy: -344.980 Base-Backbone interact. energy: -0.780 local terms energy: -383.714566 where: bonds (distance) C4'-P energy: -77.399 bonds (distance) P-C4' energy: -71.665 flat angles C4'-P-C4' energy: -82.756 flat angles P-C4'-P energy: -67.900 tors. eta vs tors. theta energy: -83.994 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 802 Temperature: 1.350000 Total energy: -1154.296821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.296821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.282179 (E_RNA) where: Base-Base interactions energy: -815.640 where: short stacking energy: -305.033 Base-Backbone interact. energy: -0.615 local terms energy: -346.027774 where: bonds (distance) C4'-P energy: -76.049 bonds (distance) P-C4' energy: -79.458 flat angles C4'-P-C4' energy: -84.187 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 803 Temperature: 0.900000 Total energy: -1896.530557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.530557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.784627 (E_RNA) where: Base-Base interactions energy: -1310.658 where: short stacking energy: -557.256 Base-Backbone interact. energy: -2.770 local terms energy: -590.356520 where: bonds (distance) C4'-P energy: -102.119 bonds (distance) P-C4' energy: -108.188 flat angles C4'-P-C4' energy: -118.753 flat angles P-C4'-P energy: -87.586 tors. eta vs tors. theta energy: -173.710 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 803 Temperature: 0.950000 Total energy: -1808.449687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.449687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.664512 (E_RNA) where: Base-Base interactions energy: -1274.327 where: short stacking energy: -529.530 Base-Backbone interact. energy: 1.441 local terms energy: -536.778746 where: bonds (distance) C4'-P energy: -93.101 bonds (distance) P-C4' energy: -100.362 flat angles C4'-P-C4' energy: -114.081 flat angles P-C4'-P energy: -78.347 tors. eta vs tors. theta energy: -150.888 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 803 Temperature: 1.000000 Total energy: -1777.302017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.302017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.362447 (E_RNA) where: Base-Base interactions energy: -1256.087 where: short stacking energy: -541.672 Base-Backbone interact. energy: -1.874 local terms energy: -522.401254 where: bonds (distance) C4'-P energy: -81.133 bonds (distance) P-C4' energy: -96.729 flat angles C4'-P-C4' energy: -112.928 flat angles P-C4'-P energy: -81.678 tors. eta vs tors. theta energy: -149.934 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 803 Temperature: 1.050000 Total energy: -1763.179476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.179476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.219246 (E_RNA) where: Base-Base interactions energy: -1215.205 where: short stacking energy: -540.564 Base-Backbone interact. energy: -3.964 local terms energy: -546.050299 where: bonds (distance) C4'-P energy: -91.738 bonds (distance) P-C4' energy: -99.603 flat angles C4'-P-C4' energy: -115.854 flat angles P-C4'-P energy: -72.624 tors. eta vs tors. theta energy: -166.232 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 803 Temperature: 1.100000 Total energy: -1574.551572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.551572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.153193 (E_RNA) where: Base-Base interactions energy: -1083.120 where: short stacking energy: -455.911 Base-Backbone interact. energy: -2.762 local terms energy: -490.271837 where: bonds (distance) C4'-P energy: -95.807 bonds (distance) P-C4' energy: -86.667 flat angles C4'-P-C4' energy: -107.728 flat angles P-C4'-P energy: -67.819 tors. eta vs tors. theta energy: -132.252 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 803 Temperature: 1.150000 Total energy: -1577.082518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.082518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.542569 (E_RNA) where: Base-Base interactions energy: -1109.759 where: short stacking energy: -451.346 Base-Backbone interact. energy: 7.023 local terms energy: -477.807090 where: bonds (distance) C4'-P energy: -83.429 bonds (distance) P-C4' energy: -94.206 flat angles C4'-P-C4' energy: -110.585 flat angles P-C4'-P energy: -67.390 tors. eta vs tors. theta energy: -122.196 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 803 Temperature: 1.200000 Total energy: -1478.061132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.061132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.747988 (E_RNA) where: Base-Base interactions energy: -1044.051 where: short stacking energy: -415.309 Base-Backbone interact. energy: 4.197 local terms energy: -443.893913 where: bonds (distance) C4'-P energy: -78.492 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -96.679 flat angles P-C4'-P energy: -62.694 tors. eta vs tors. theta energy: -109.406 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 803 Temperature: 1.250000 Total energy: -1336.057949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.057949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.309341 (E_RNA) where: Base-Base interactions energy: -955.537 where: short stacking energy: -383.004 Base-Backbone interact. energy: -0.350 local terms energy: -393.423097 where: bonds (distance) C4'-P energy: -89.630 bonds (distance) P-C4' energy: -77.438 flat angles C4'-P-C4' energy: -88.600 flat angles P-C4'-P energy: -50.961 tors. eta vs tors. theta energy: -86.793 Dist. restrs. and SS energy: 13.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 803 Temperature: 1.300000 Total energy: -1258.963719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.963719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.972960 (E_RNA) where: Base-Base interactions energy: -859.953 where: short stacking energy: -357.071 Base-Backbone interact. energy: 7.793 local terms energy: -411.812784 where: bonds (distance) C4'-P energy: -85.992 bonds (distance) P-C4' energy: -87.311 flat angles C4'-P-C4' energy: -93.591 flat angles P-C4'-P energy: -57.225 tors. eta vs tors. theta energy: -87.694 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 803 Temperature: 1.350000 Total energy: -1180.796254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.796254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.280395 (E_RNA) where: Base-Base interactions energy: -824.409 where: short stacking energy: -322.642 Base-Backbone interact. energy: 0.351 local terms energy: -364.222523 where: bonds (distance) C4'-P energy: -73.316 bonds (distance) P-C4' energy: -80.334 flat angles C4'-P-C4' energy: -84.181 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -75.785 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 804 Temperature: 0.900000 Total energy: -1895.743040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.743040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.392585 (E_RNA) where: Base-Base interactions energy: -1330.073 where: short stacking energy: -575.338 Base-Backbone interact. energy: -1.063 local terms energy: -571.257197 where: bonds (distance) C4'-P energy: -102.692 bonds (distance) P-C4' energy: -106.370 flat angles C4'-P-C4' energy: -111.076 flat angles P-C4'-P energy: -74.691 tors. eta vs tors. theta energy: -176.428 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 804 Temperature: 0.950000 Total energy: -1821.134242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.134242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.831959 (E_RNA) where: Base-Base interactions energy: -1285.723 where: short stacking energy: -506.935 Base-Backbone interact. energy: -2.324 local terms energy: -533.784482 where: bonds (distance) C4'-P energy: -109.439 bonds (distance) P-C4' energy: -91.295 flat angles C4'-P-C4' energy: -124.443 flat angles P-C4'-P energy: -67.986 tors. eta vs tors. theta energy: -140.621 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 804 Temperature: 1.000000 Total energy: -1801.863694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.863694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.071818 (E_RNA) where: Base-Base interactions energy: -1282.323 where: short stacking energy: -543.956 Base-Backbone interact. energy: -1.477 local terms energy: -520.270836 where: bonds (distance) C4'-P energy: -94.352 bonds (distance) P-C4' energy: -86.755 flat angles C4'-P-C4' energy: -110.606 flat angles P-C4'-P energy: -75.536 tors. eta vs tors. theta energy: -153.021 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 804 Temperature: 1.050000 Total energy: -1717.615822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.615822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.182470 (E_RNA) where: Base-Base interactions energy: -1187.372 where: short stacking energy: -506.187 Base-Backbone interact. energy: -2.376 local terms energy: -530.434272 where: bonds (distance) C4'-P energy: -90.098 bonds (distance) P-C4' energy: -100.476 flat angles C4'-P-C4' energy: -97.117 flat angles P-C4'-P energy: -79.003 tors. eta vs tors. theta energy: -163.740 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 804 Temperature: 1.100000 Total energy: -1624.577499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.577499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.074900 (E_RNA) where: Base-Base interactions energy: -1125.079 where: short stacking energy: -461.249 Base-Backbone interact. energy: -1.202 local terms energy: -501.794051 where: bonds (distance) C4'-P energy: -97.519 bonds (distance) P-C4' energy: -97.597 flat angles C4'-P-C4' energy: -111.024 flat angles P-C4'-P energy: -64.123 tors. eta vs tors. theta energy: -131.531 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 804 Temperature: 1.150000 Total energy: -1544.712777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.712777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.129775 (E_RNA) where: Base-Base interactions energy: -1089.726 where: short stacking energy: -454.630 Base-Backbone interact. energy: -3.496 local terms energy: -452.908045 where: bonds (distance) C4'-P energy: -81.288 bonds (distance) P-C4' energy: -86.932 flat angles C4'-P-C4' energy: -100.295 flat angles P-C4'-P energy: -61.327 tors. eta vs tors. theta energy: -123.066 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 804 Temperature: 1.200000 Total energy: -1463.909499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.909499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.999480 (E_RNA) where: Base-Base interactions energy: -987.689 where: short stacking energy: -402.309 Base-Backbone interact. energy: 0.434 local terms energy: -483.744909 where: bonds (distance) C4'-P energy: -99.710 bonds (distance) P-C4' energy: -92.360 flat angles C4'-P-C4' energy: -104.637 flat angles P-C4'-P energy: -70.967 tors. eta vs tors. theta energy: -116.071 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 804 Temperature: 1.250000 Total energy: -1292.091715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.091715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.707114 (E_RNA) where: Base-Base interactions energy: -868.109 where: short stacking energy: -337.119 Base-Backbone interact. energy: -2.665 local terms energy: -432.933666 where: bonds (distance) C4'-P energy: -85.840 bonds (distance) P-C4' energy: -81.533 flat angles C4'-P-C4' energy: -99.693 flat angles P-C4'-P energy: -64.115 tors. eta vs tors. theta energy: -101.752 Dist. restrs. and SS energy: 11.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 804 Temperature: 1.300000 Total energy: -1208.463123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.463123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.571334 (E_RNA) where: Base-Base interactions energy: -854.417 where: short stacking energy: -324.740 Base-Backbone interact. energy: -1.918 local terms energy: -357.236143 where: bonds (distance) C4'-P energy: -75.849 bonds (distance) P-C4' energy: -78.710 flat angles C4'-P-C4' energy: -86.179 flat angles P-C4'-P energy: -47.764 tors. eta vs tors. theta energy: -68.735 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 804 Temperature: 1.350000 Total energy: -1194.917512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.917512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.704602 (E_RNA) where: Base-Base interactions energy: -852.305 where: short stacking energy: -318.910 Base-Backbone interact. energy: 3.043 local terms energy: -350.443162 where: bonds (distance) C4'-P energy: -90.932 bonds (distance) P-C4' energy: -89.216 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 805 Temperature: 0.900000 Total energy: -1890.058021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.058021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.969758 (E_RNA) where: Base-Base interactions energy: -1306.493 where: short stacking energy: -550.074 Base-Backbone interact. energy: -1.341 local terms energy: -589.135815 where: bonds (distance) C4'-P energy: -113.585 bonds (distance) P-C4' energy: -90.216 flat angles C4'-P-C4' energy: -130.406 flat angles P-C4'-P energy: -79.721 tors. eta vs tors. theta energy: -175.208 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 805 Temperature: 0.950000 Total energy: -1824.537996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.537996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.138929 (E_RNA) where: Base-Base interactions energy: -1297.408 where: short stacking energy: -513.340 Base-Backbone interact. energy: -5.502 local terms energy: -522.228102 where: bonds (distance) C4'-P energy: -89.819 bonds (distance) P-C4' energy: -85.644 flat angles C4'-P-C4' energy: -112.209 flat angles P-C4'-P energy: -86.901 tors. eta vs tors. theta energy: -147.655 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 805 Temperature: 1.000000 Total energy: -1758.037184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.037184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.902563 (E_RNA) where: Base-Base interactions energy: -1206.992 where: short stacking energy: -502.179 Base-Backbone interact. energy: -1.099 local terms energy: -551.811349 where: bonds (distance) C4'-P energy: -97.425 bonds (distance) P-C4' energy: -111.191 flat angles C4'-P-C4' energy: -116.101 flat angles P-C4'-P energy: -77.944 tors. eta vs tors. theta energy: -149.149 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 805 Temperature: 1.050000 Total energy: -1667.631437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.631437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.051963 (E_RNA) where: Base-Base interactions energy: -1168.255 where: short stacking energy: -481.965 Base-Backbone interact. energy: 0.843 local terms energy: -505.639949 where: bonds (distance) C4'-P energy: -105.133 bonds (distance) P-C4' energy: -92.412 flat angles C4'-P-C4' energy: -114.263 flat angles P-C4'-P energy: -57.563 tors. eta vs tors. theta energy: -136.268 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 805 Temperature: 1.100000 Total energy: -1679.622958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.622958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.911870 (E_RNA) where: Base-Base interactions energy: -1148.246 where: short stacking energy: -472.855 Base-Backbone interact. energy: -2.203 local terms energy: -534.462797 where: bonds (distance) C4'-P energy: -96.637 bonds (distance) P-C4' energy: -102.167 flat angles C4'-P-C4' energy: -111.753 flat angles P-C4'-P energy: -77.538 tors. eta vs tors. theta energy: -146.368 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 805 Temperature: 1.150000 Total energy: -1518.996435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.996435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.319910 (E_RNA) where: Base-Base interactions energy: -1064.161 where: short stacking energy: -412.888 Base-Backbone interact. energy: -0.681 local terms energy: -456.477497 where: bonds (distance) C4'-P energy: -96.612 bonds (distance) P-C4' energy: -75.868 flat angles C4'-P-C4' energy: -102.918 flat angles P-C4'-P energy: -57.362 tors. eta vs tors. theta energy: -123.717 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 805 Temperature: 1.200000 Total energy: -1491.004931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.004931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.280324 (E_RNA) where: Base-Base interactions energy: -1028.498 where: short stacking energy: -409.395 Base-Backbone interact. energy: 5.882 local terms energy: -476.664279 where: bonds (distance) C4'-P energy: -93.560 bonds (distance) P-C4' energy: -98.081 flat angles C4'-P-C4' energy: -109.654 flat angles P-C4'-P energy: -57.013 tors. eta vs tors. theta energy: -118.356 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 805 Temperature: 1.250000 Total energy: -1254.440240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.440240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.184137 (E_RNA) where: Base-Base interactions energy: -875.110 where: short stacking energy: -336.555 Base-Backbone interact. energy: -1.756 local terms energy: -385.318474 where: bonds (distance) C4'-P energy: -62.488 bonds (distance) P-C4' energy: -87.157 flat angles C4'-P-C4' energy: -94.638 flat angles P-C4'-P energy: -56.842 tors. eta vs tors. theta energy: -84.194 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 805 Temperature: 1.300000 Total energy: -1263.005867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.005867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.121596 (E_RNA) where: Base-Base interactions energy: -875.194 where: short stacking energy: -358.392 Base-Backbone interact. energy: 1.906 local terms energy: -405.833709 where: bonds (distance) C4'-P energy: -85.970 bonds (distance) P-C4' energy: -69.136 flat angles C4'-P-C4' energy: -99.875 flat angles P-C4'-P energy: -63.738 tors. eta vs tors. theta energy: -87.114 Dist. restrs. and SS energy: 16.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 805 Temperature: 1.350000 Total energy: -1217.874099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.874099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.811503 (E_RNA) where: Base-Base interactions energy: -870.188 where: short stacking energy: -337.693 Base-Backbone interact. energy: -0.556 local terms energy: -354.066756 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -92.020 flat angles C4'-P-C4' energy: -85.319 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -80.747 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 806 Temperature: 0.900000 Total energy: -1891.687123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.687123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.180068 (E_RNA) where: Base-Base interactions energy: -1328.256 where: short stacking energy: -575.774 Base-Backbone interact. energy: 1.788 local terms energy: -570.712233 where: bonds (distance) C4'-P energy: -95.469 bonds (distance) P-C4' energy: -106.606 flat angles C4'-P-C4' energy: -118.906 flat angles P-C4'-P energy: -83.897 tors. eta vs tors. theta energy: -165.834 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 806 Temperature: 0.950000 Total energy: -1833.033927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.033927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.076863 (E_RNA) where: Base-Base interactions energy: -1273.401 where: short stacking energy: -516.066 Base-Backbone interact. energy: -2.768 local terms energy: -557.907457 where: bonds (distance) C4'-P energy: -102.875 bonds (distance) P-C4' energy: -99.983 flat angles C4'-P-C4' energy: -115.154 flat angles P-C4'-P energy: -83.054 tors. eta vs tors. theta energy: -156.842 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 806 Temperature: 1.000000 Total energy: -1776.808575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.808575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.359028 (E_RNA) where: Base-Base interactions energy: -1230.118 where: short stacking energy: -507.428 Base-Backbone interact. energy: -0.280 local terms energy: -547.961791 where: bonds (distance) C4'-P energy: -106.577 bonds (distance) P-C4' energy: -107.280 flat angles C4'-P-C4' energy: -107.235 flat angles P-C4'-P energy: -75.261 tors. eta vs tors. theta energy: -151.609 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 806 Temperature: 1.050000 Total energy: -1642.838067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.838067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.147758 (E_RNA) where: Base-Base interactions energy: -1168.764 where: short stacking energy: -495.850 Base-Backbone interact. energy: -0.267 local terms energy: -480.116543 where: bonds (distance) C4'-P energy: -84.621 bonds (distance) P-C4' energy: -86.481 flat angles C4'-P-C4' energy: -116.472 flat angles P-C4'-P energy: -59.847 tors. eta vs tors. theta energy: -132.695 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 806 Temperature: 1.100000 Total energy: -1694.408531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.408531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.539216 (E_RNA) where: Base-Base interactions energy: -1165.241 where: short stacking energy: -496.937 Base-Backbone interact. energy: -1.755 local terms energy: -530.542970 where: bonds (distance) C4'-P energy: -95.272 bonds (distance) P-C4' energy: -104.047 flat angles C4'-P-C4' energy: -109.497 flat angles P-C4'-P energy: -73.145 tors. eta vs tors. theta energy: -148.582 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 806 Temperature: 1.150000 Total energy: -1508.009668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.009668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.769377 (E_RNA) where: Base-Base interactions energy: -996.104 where: short stacking energy: -392.953 Base-Backbone interact. energy: -0.178 local terms energy: -512.488255 where: bonds (distance) C4'-P energy: -98.323 bonds (distance) P-C4' energy: -108.031 flat angles C4'-P-C4' energy: -112.466 flat angles P-C4'-P energy: -74.483 tors. eta vs tors. theta energy: -119.185 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 806 Temperature: 1.200000 Total energy: -1479.676385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.676385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.142190 (E_RNA) where: Base-Base interactions energy: -1038.374 where: short stacking energy: -395.247 Base-Backbone interact. energy: 1.359 local terms energy: -451.126998 where: bonds (distance) C4'-P energy: -87.426 bonds (distance) P-C4' energy: -94.158 flat angles C4'-P-C4' energy: -94.427 flat angles P-C4'-P energy: -62.365 tors. eta vs tors. theta energy: -112.752 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 806 Temperature: 1.250000 Total energy: -1237.927418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.927418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.490811 (E_RNA) where: Base-Base interactions energy: -858.791 where: short stacking energy: -328.593 Base-Backbone interact. energy: -2.852 local terms energy: -385.848104 where: bonds (distance) C4'-P energy: -84.165 bonds (distance) P-C4' energy: -76.399 flat angles C4'-P-C4' energy: -98.155 flat angles P-C4'-P energy: -54.685 tors. eta vs tors. theta energy: -72.444 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 806 Temperature: 1.300000 Total energy: -1277.838159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.838159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.024338 (E_RNA) where: Base-Base interactions energy: -896.851 where: short stacking energy: -355.044 Base-Backbone interact. energy: 0.534 local terms energy: -389.706954 where: bonds (distance) C4'-P energy: -88.470 bonds (distance) P-C4' energy: -69.420 flat angles C4'-P-C4' energy: -88.812 flat angles P-C4'-P energy: -59.959 tors. eta vs tors. theta energy: -83.046 Dist. restrs. and SS energy: 8.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 806 Temperature: 1.350000 Total energy: -1210.707459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.707459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.614945 (E_RNA) where: Base-Base interactions energy: -849.281 where: short stacking energy: -336.423 Base-Backbone interact. energy: 3.489 local terms energy: -375.823708 where: bonds (distance) C4'-P energy: -94.815 bonds (distance) P-C4' energy: -76.021 flat angles C4'-P-C4' energy: -78.111 flat angles P-C4'-P energy: -52.331 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: 10.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 807 Temperature: 0.900000 Total energy: -1899.927909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.927909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.051626 (E_RNA) where: Base-Base interactions energy: -1311.986 where: short stacking energy: -566.129 Base-Backbone interact. energy: -1.318 local terms energy: -592.747643 where: bonds (distance) C4'-P energy: -108.415 bonds (distance) P-C4' energy: -101.370 flat angles C4'-P-C4' energy: -123.703 flat angles P-C4'-P energy: -85.768 tors. eta vs tors. theta energy: -173.491 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 807 Temperature: 0.950000 Total energy: -1762.897156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.897156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.955284 (E_RNA) where: Base-Base interactions energy: -1213.124 where: short stacking energy: -501.907 Base-Backbone interact. energy: 2.085 local terms energy: -555.916074 where: bonds (distance) C4'-P energy: -115.163 bonds (distance) P-C4' energy: -92.241 flat angles C4'-P-C4' energy: -120.579 flat angles P-C4'-P energy: -79.696 tors. eta vs tors. theta energy: -148.238 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 807 Temperature: 1.000000 Total energy: -1772.976336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.976336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.035600 (E_RNA) where: Base-Base interactions energy: -1240.812 where: short stacking energy: -521.063 Base-Backbone interact. energy: -3.670 local terms energy: -529.554058 where: bonds (distance) C4'-P energy: -91.768 bonds (distance) P-C4' energy: -102.486 flat angles C4'-P-C4' energy: -123.098 flat angles P-C4'-P energy: -67.521 tors. eta vs tors. theta energy: -144.680 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 807 Temperature: 1.050000 Total energy: -1701.388794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.388794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.506354 (E_RNA) where: Base-Base interactions energy: -1200.113 where: short stacking energy: -508.534 Base-Backbone interact. energy: -3.577 local terms energy: -498.816231 where: bonds (distance) C4'-P energy: -80.605 bonds (distance) P-C4' energy: -99.997 flat angles C4'-P-C4' energy: -104.806 flat angles P-C4'-P energy: -72.895 tors. eta vs tors. theta energy: -140.514 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 807 Temperature: 1.100000 Total energy: -1621.404991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.404991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.160464 (E_RNA) where: Base-Base interactions energy: -1108.115 where: short stacking energy: -459.162 Base-Backbone interact. energy: -2.898 local terms energy: -514.146793 where: bonds (distance) C4'-P energy: -94.400 bonds (distance) P-C4' energy: -106.405 flat angles C4'-P-C4' energy: -105.685 flat angles P-C4'-P energy: -70.267 tors. eta vs tors. theta energy: -137.389 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 807 Temperature: 1.150000 Total energy: -1519.884927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.884927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.094177 (E_RNA) where: Base-Base interactions energy: -1018.382 where: short stacking energy: -419.787 Base-Backbone interact. energy: 2.265 local terms energy: -505.977042 where: bonds (distance) C4'-P energy: -103.400 bonds (distance) P-C4' energy: -101.323 flat angles C4'-P-C4' energy: -101.728 flat angles P-C4'-P energy: -71.229 tors. eta vs tors. theta energy: -128.297 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 807 Temperature: 1.200000 Total energy: -1454.113582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.113582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.220165 (E_RNA) where: Base-Base interactions energy: -1030.769 where: short stacking energy: -392.946 Base-Backbone interact. energy: -2.402 local terms energy: -426.049686 where: bonds (distance) C4'-P energy: -77.796 bonds (distance) P-C4' energy: -72.624 flat angles C4'-P-C4' energy: -94.886 flat angles P-C4'-P energy: -68.086 tors. eta vs tors. theta energy: -112.658 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 807 Temperature: 1.250000 Total energy: -1306.019479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.019479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.969127 (E_RNA) where: Base-Base interactions energy: -921.187 where: short stacking energy: -361.777 Base-Backbone interact. energy: 12.255 local terms energy: -400.037340 where: bonds (distance) C4'-P energy: -87.163 bonds (distance) P-C4' energy: -86.223 flat angles C4'-P-C4' energy: -91.587 flat angles P-C4'-P energy: -55.859 tors. eta vs tors. theta energy: -79.205 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 807 Temperature: 1.300000 Total energy: -1228.857790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.857790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.424797 (E_RNA) where: Base-Base interactions energy: -833.947 where: short stacking energy: -313.620 Base-Backbone interact. energy: 3.890 local terms energy: -410.367603 where: bonds (distance) C4'-P energy: -104.545 bonds (distance) P-C4' energy: -70.937 flat angles C4'-P-C4' energy: -97.405 flat angles P-C4'-P energy: -57.527 tors. eta vs tors. theta energy: -79.954 Dist. restrs. and SS energy: 11.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 807 Temperature: 1.350000 Total energy: -1168.102016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.102016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.033258 (E_RNA) where: Base-Base interactions energy: -797.334 where: short stacking energy: -324.699 Base-Backbone interact. energy: 2.749 local terms energy: -378.448368 where: bonds (distance) C4'-P energy: -75.988 bonds (distance) P-C4' energy: -92.282 flat angles C4'-P-C4' energy: -84.633 flat angles P-C4'-P energy: -48.410 tors. eta vs tors. theta energy: -77.135 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 808 Temperature: 0.900000 Total energy: -1908.680770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.680770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.621236 (E_RNA) where: Base-Base interactions energy: -1334.017 where: short stacking energy: -587.506 Base-Backbone interact. energy: -0.450 local terms energy: -581.154297 where: bonds (distance) C4'-P energy: -114.805 bonds (distance) P-C4' energy: -105.303 flat angles C4'-P-C4' energy: -109.940 flat angles P-C4'-P energy: -76.369 tors. eta vs tors. theta energy: -174.738 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 808 Temperature: 0.950000 Total energy: -1763.306206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.306206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.094267 (E_RNA) where: Base-Base interactions energy: -1231.103 where: short stacking energy: -509.807 Base-Backbone interact. energy: 0.194 local terms energy: -534.186190 where: bonds (distance) C4'-P energy: -103.157 bonds (distance) P-C4' energy: -88.862 flat angles C4'-P-C4' energy: -121.231 flat angles P-C4'-P energy: -71.618 tors. eta vs tors. theta energy: -149.318 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 808 Temperature: 1.000000 Total energy: -1772.115960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.115960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.169042 (E_RNA) where: Base-Base interactions energy: -1247.172 where: short stacking energy: -515.244 Base-Backbone interact. energy: 0.138 local terms energy: -527.135877 where: bonds (distance) C4'-P energy: -94.588 bonds (distance) P-C4' energy: -96.893 flat angles C4'-P-C4' energy: -97.976 flat angles P-C4'-P energy: -87.560 tors. eta vs tors. theta energy: -150.119 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 808 Temperature: 1.050000 Total energy: -1700.707686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.707686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.740307 (E_RNA) where: Base-Base interactions energy: -1174.011 where: short stacking energy: -510.446 Base-Backbone interact. energy: -3.726 local terms energy: -524.003443 where: bonds (distance) C4'-P energy: -88.261 bonds (distance) P-C4' energy: -104.495 flat angles C4'-P-C4' energy: -117.457 flat angles P-C4'-P energy: -67.988 tors. eta vs tors. theta energy: -145.802 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 808 Temperature: 1.100000 Total energy: -1624.735936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.735936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.249910 (E_RNA) where: Base-Base interactions energy: -1112.022 where: short stacking energy: -477.519 Base-Backbone interact. energy: -2.400 local terms energy: -518.827722 where: bonds (distance) C4'-P energy: -97.936 bonds (distance) P-C4' energy: -107.285 flat angles C4'-P-C4' energy: -113.720 flat angles P-C4'-P energy: -59.440 tors. eta vs tors. theta energy: -140.446 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 808 Temperature: 1.150000 Total energy: -1508.735430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.735430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.729790 (E_RNA) where: Base-Base interactions energy: -1031.924 where: short stacking energy: -416.659 Base-Backbone interact. energy: -0.705 local terms energy: -479.100292 where: bonds (distance) C4'-P energy: -90.452 bonds (distance) P-C4' energy: -101.487 flat angles C4'-P-C4' energy: -99.180 flat angles P-C4'-P energy: -69.452 tors. eta vs tors. theta energy: -118.530 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 808 Temperature: 1.200000 Total energy: -1360.704176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.704176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.872507 (E_RNA) where: Base-Base interactions energy: -953.198 where: short stacking energy: -386.610 Base-Backbone interact. energy: -2.295 local terms energy: -413.380061 where: bonds (distance) C4'-P energy: -83.931 bonds (distance) P-C4' energy: -81.462 flat angles C4'-P-C4' energy: -93.911 flat angles P-C4'-P energy: -55.182 tors. eta vs tors. theta energy: -98.894 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 808 Temperature: 1.250000 Total energy: -1285.264002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.264002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.250426 (E_RNA) where: Base-Base interactions energy: -892.815 where: short stacking energy: -362.497 Base-Backbone interact. energy: -2.447 local terms energy: -396.987887 where: bonds (distance) C4'-P energy: -94.538 bonds (distance) P-C4' energy: -88.170 flat angles C4'-P-C4' energy: -81.982 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -86.120 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 808 Temperature: 1.300000 Total energy: -1237.017075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.017075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.826032 (E_RNA) where: Base-Base interactions energy: -841.761 where: short stacking energy: -334.843 Base-Backbone interact. energy: 4.947 local terms energy: -406.012359 where: bonds (distance) C4'-P energy: -94.040 bonds (distance) P-C4' energy: -86.996 flat angles C4'-P-C4' energy: -82.829 flat angles P-C4'-P energy: -58.879 tors. eta vs tors. theta energy: -83.268 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 808 Temperature: 1.350000 Total energy: -1186.822688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.822688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.585898 (E_RNA) where: Base-Base interactions energy: -850.296 where: short stacking energy: -346.568 Base-Backbone interact. energy: 0.887 local terms energy: -343.176640 where: bonds (distance) C4'-P energy: -72.451 bonds (distance) P-C4' energy: -73.195 flat angles C4'-P-C4' energy: -81.318 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -79.068 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 809 Temperature: 0.900000 Total energy: -1882.101762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.101762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.610038 (E_RNA) where: Base-Base interactions energy: -1307.950 where: short stacking energy: -555.080 Base-Backbone interact. energy: -0.903 local terms energy: -578.756435 where: bonds (distance) C4'-P energy: -94.496 bonds (distance) P-C4' energy: -112.607 flat angles C4'-P-C4' energy: -110.054 flat angles P-C4'-P energy: -86.412 tors. eta vs tors. theta energy: -175.187 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 809 Temperature: 0.950000 Total energy: -1816.441358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.441358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.312909 (E_RNA) where: Base-Base interactions energy: -1260.764 where: short stacking energy: -529.779 Base-Backbone interact. energy: -4.576 local terms energy: -551.972931 where: bonds (distance) C4'-P energy: -96.595 bonds (distance) P-C4' energy: -106.065 flat angles C4'-P-C4' energy: -112.684 flat angles P-C4'-P energy: -86.236 tors. eta vs tors. theta energy: -150.393 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 809 Temperature: 1.000000 Total energy: -1759.923314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.923314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.131860 (E_RNA) where: Base-Base interactions energy: -1211.929 where: short stacking energy: -515.957 Base-Backbone interact. energy: 0.191 local terms energy: -549.394201 where: bonds (distance) C4'-P energy: -102.554 bonds (distance) P-C4' energy: -105.128 flat angles C4'-P-C4' energy: -118.846 flat angles P-C4'-P energy: -63.537 tors. eta vs tors. theta energy: -159.329 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 809 Temperature: 1.050000 Total energy: -1720.534144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.534144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.409084 (E_RNA) where: Base-Base interactions energy: -1189.839 where: short stacking energy: -515.923 Base-Backbone interact. energy: -1.508 local terms energy: -531.061594 where: bonds (distance) C4'-P energy: -91.268 bonds (distance) P-C4' energy: -96.676 flat angles C4'-P-C4' energy: -116.533 flat angles P-C4'-P energy: -75.763 tors. eta vs tors. theta energy: -150.822 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 809 Temperature: 1.100000 Total energy: -1595.043580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.043580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.227981 (E_RNA) where: Base-Base interactions energy: -1122.098 where: short stacking energy: -445.609 Base-Backbone interact. energy: 5.667 local terms energy: -483.797483 where: bonds (distance) C4'-P energy: -88.922 bonds (distance) P-C4' energy: -102.583 flat angles C4'-P-C4' energy: -104.433 flat angles P-C4'-P energy: -61.287 tors. eta vs tors. theta energy: -126.572 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 809 Temperature: 1.150000 Total energy: -1518.093379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.093379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.369737 (E_RNA) where: Base-Base interactions energy: -1060.441 where: short stacking energy: -442.983 Base-Backbone interact. energy: -2.522 local terms energy: -456.407225 where: bonds (distance) C4'-P energy: -92.851 bonds (distance) P-C4' energy: -90.688 flat angles C4'-P-C4' energy: -102.717 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -123.379 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 809 Temperature: 1.200000 Total energy: -1400.118289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.118289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.207637 (E_RNA) where: Base-Base interactions energy: -949.706 where: short stacking energy: -371.596 Base-Backbone interact. energy: -2.147 local terms energy: -450.355011 where: bonds (distance) C4'-P energy: -98.853 bonds (distance) P-C4' energy: -88.876 flat angles C4'-P-C4' energy: -96.731 flat angles P-C4'-P energy: -65.090 tors. eta vs tors. theta energy: -100.805 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 809 Temperature: 1.250000 Total energy: -1291.536185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.536185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.926727 (E_RNA) where: Base-Base interactions energy: -903.447 where: short stacking energy: -370.713 Base-Backbone interact. energy: -0.547 local terms energy: -395.933111 where: bonds (distance) C4'-P energy: -75.527 bonds (distance) P-C4' energy: -88.826 flat angles C4'-P-C4' energy: -85.639 flat angles P-C4'-P energy: -55.696 tors. eta vs tors. theta energy: -90.245 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 809 Temperature: 1.300000 Total energy: -1209.491751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.491751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.617727 (E_RNA) where: Base-Base interactions energy: -844.628 where: short stacking energy: -332.305 Base-Backbone interact. energy: 3.745 local terms energy: -383.734727 where: bonds (distance) C4'-P energy: -91.405 bonds (distance) P-C4' energy: -91.340 flat angles C4'-P-C4' energy: -90.201 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -67.094 Dist. restrs. and SS energy: 15.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 809 Temperature: 1.350000 Total energy: -1179.848476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.848476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.263185 (E_RNA) where: Base-Base interactions energy: -818.179 where: short stacking energy: -321.623 Base-Backbone interact. energy: -2.898 local terms energy: -362.185829 where: bonds (distance) C4'-P energy: -79.426 bonds (distance) P-C4' energy: -81.414 flat angles C4'-P-C4' energy: -76.121 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -80.509 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 810 Temperature: 0.900000 Total energy: -1895.628650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.628650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.394020 (E_RNA) where: Base-Base interactions energy: -1310.832 where: short stacking energy: -574.911 Base-Backbone interact. energy: 2.269 local terms energy: -593.830640 where: bonds (distance) C4'-P energy: -103.006 bonds (distance) P-C4' energy: -110.639 flat angles C4'-P-C4' energy: -122.948 flat angles P-C4'-P energy: -80.194 tors. eta vs tors. theta energy: -177.044 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 810 Temperature: 0.950000 Total energy: -1806.390973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.390973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.906967 (E_RNA) where: Base-Base interactions energy: -1262.386 where: short stacking energy: -520.396 Base-Backbone interact. energy: -5.081 local terms energy: -540.440731 where: bonds (distance) C4'-P energy: -93.347 bonds (distance) P-C4' energy: -98.223 flat angles C4'-P-C4' energy: -112.916 flat angles P-C4'-P energy: -78.313 tors. eta vs tors. theta energy: -157.641 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 810 Temperature: 1.000000 Total energy: -1743.201049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.201049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.304607 (E_RNA) where: Base-Base interactions energy: -1218.315 where: short stacking energy: -505.402 Base-Backbone interact. energy: -1.363 local terms energy: -524.626573 where: bonds (distance) C4'-P energy: -96.800 bonds (distance) P-C4' energy: -100.143 flat angles C4'-P-C4' energy: -106.114 flat angles P-C4'-P energy: -71.717 tors. eta vs tors. theta energy: -149.852 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 810 Temperature: 1.050000 Total energy: -1710.221853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.221853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.081649 (E_RNA) where: Base-Base interactions energy: -1188.392 where: short stacking energy: -487.149 Base-Backbone interact. energy: -4.140 local terms energy: -518.550128 where: bonds (distance) C4'-P energy: -92.166 bonds (distance) P-C4' energy: -107.285 flat angles C4'-P-C4' energy: -94.438 flat angles P-C4'-P energy: -70.607 tors. eta vs tors. theta energy: -154.054 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 810 Temperature: 1.100000 Total energy: -1620.683937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.683937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.317432 (E_RNA) where: Base-Base interactions energy: -1121.014 where: short stacking energy: -485.641 Base-Backbone interact. energy: -1.332 local terms energy: -504.970981 where: bonds (distance) C4'-P energy: -98.769 bonds (distance) P-C4' energy: -95.935 flat angles C4'-P-C4' energy: -116.391 flat angles P-C4'-P energy: -62.117 tors. eta vs tors. theta energy: -131.760 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 810 Temperature: 1.150000 Total energy: -1510.735617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.735617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.866547 (E_RNA) where: Base-Base interactions energy: -1040.028 where: short stacking energy: -431.133 Base-Backbone interact. energy: -2.406 local terms energy: -469.432812 where: bonds (distance) C4'-P energy: -93.808 bonds (distance) P-C4' energy: -89.096 flat angles C4'-P-C4' energy: -94.301 flat angles P-C4'-P energy: -67.901 tors. eta vs tors. theta energy: -124.326 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 810 Temperature: 1.200000 Total energy: -1415.359812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.359812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.140628 (E_RNA) where: Base-Base interactions energy: -991.099 where: short stacking energy: -393.124 Base-Backbone interact. energy: 3.555 local terms energy: -430.596621 where: bonds (distance) C4'-P energy: -88.040 bonds (distance) P-C4' energy: -96.243 flat angles C4'-P-C4' energy: -87.196 flat angles P-C4'-P energy: -48.480 tors. eta vs tors. theta energy: -110.638 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 810 Temperature: 1.250000 Total energy: -1269.021152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.021152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.339229 (E_RNA) where: Base-Base interactions energy: -872.149 where: short stacking energy: -344.858 Base-Backbone interact. energy: 1.775 local terms energy: -404.964715 where: bonds (distance) C4'-P energy: -89.597 bonds (distance) P-C4' energy: -77.000 flat angles C4'-P-C4' energy: -87.104 flat angles P-C4'-P energy: -62.517 tors. eta vs tors. theta energy: -88.747 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 810 Temperature: 1.300000 Total energy: -1238.095369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.095369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.576293 (E_RNA) where: Base-Base interactions energy: -850.937 where: short stacking energy: -327.428 Base-Backbone interact. energy: 0.095 local terms energy: -392.734512 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -87.367 flat angles C4'-P-C4' energy: -97.101 flat angles P-C4'-P energy: -63.928 tors. eta vs tors. theta energy: -79.832 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 810 Temperature: 1.350000 Total energy: -1240.119396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.119396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.843794 (E_RNA) where: Base-Base interactions energy: -861.936 where: short stacking energy: -346.028 Base-Backbone interact. energy: 3.626 local terms energy: -387.533102 where: bonds (distance) C4'-P energy: -85.822 bonds (distance) P-C4' energy: -72.441 flat angles C4'-P-C4' energy: -81.212 flat angles P-C4'-P energy: -57.261 tors. eta vs tors. theta energy: -90.798 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 811 Temperature: 0.900000 Total energy: -1903.713780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.713780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.331265 (E_RNA) where: Base-Base interactions energy: -1314.181 where: short stacking energy: -556.622 Base-Backbone interact. energy: -1.795 local terms energy: -593.355484 where: bonds (distance) C4'-P energy: -109.385 bonds (distance) P-C4' energy: -111.009 flat angles C4'-P-C4' energy: -123.435 flat angles P-C4'-P energy: -85.189 tors. eta vs tors. theta energy: -164.337 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 811 Temperature: 0.950000 Total energy: -1814.516263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.516263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.250673 (E_RNA) where: Base-Base interactions energy: -1265.941 where: short stacking energy: -522.400 Base-Backbone interact. energy: -4.223 local terms energy: -546.086699 where: bonds (distance) C4'-P energy: -93.884 bonds (distance) P-C4' energy: -87.287 flat angles C4'-P-C4' energy: -115.370 flat angles P-C4'-P energy: -89.937 tors. eta vs tors. theta energy: -159.608 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 811 Temperature: 1.000000 Total energy: -1709.786930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.786930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.778752 (E_RNA) where: Base-Base interactions energy: -1203.187 where: short stacking energy: -514.122 Base-Backbone interact. energy: -0.474 local terms energy: -508.118225 where: bonds (distance) C4'-P energy: -81.400 bonds (distance) P-C4' energy: -91.612 flat angles C4'-P-C4' energy: -111.499 flat angles P-C4'-P energy: -70.423 tors. eta vs tors. theta energy: -153.184 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 811 Temperature: 1.050000 Total energy: -1642.906698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.906698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.750352 (E_RNA) where: Base-Base interactions energy: -1159.529 where: short stacking energy: -471.713 Base-Backbone interact. energy: 0.485 local terms energy: -491.706333 where: bonds (distance) C4'-P energy: -89.083 bonds (distance) P-C4' energy: -92.850 flat angles C4'-P-C4' energy: -103.976 flat angles P-C4'-P energy: -72.933 tors. eta vs tors. theta energy: -132.865 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 811 Temperature: 1.100000 Total energy: -1722.388065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.388065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.806998 (E_RNA) where: Base-Base interactions energy: -1208.426 where: short stacking energy: -502.578 Base-Backbone interact. energy: -0.554 local terms energy: -514.827064 where: bonds (distance) C4'-P energy: -95.220 bonds (distance) P-C4' energy: -94.448 flat angles C4'-P-C4' energy: -116.924 flat angles P-C4'-P energy: -65.900 tors. eta vs tors. theta energy: -142.334 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 811 Temperature: 1.150000 Total energy: -1529.011343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.011343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.878752 (E_RNA) where: Base-Base interactions energy: -1047.977 where: short stacking energy: -429.775 Base-Backbone interact. energy: -2.137 local terms energy: -480.765100 where: bonds (distance) C4'-P energy: -94.486 bonds (distance) P-C4' energy: -102.867 flat angles C4'-P-C4' energy: -97.226 flat angles P-C4'-P energy: -65.856 tors. eta vs tors. theta energy: -120.331 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 811 Temperature: 1.200000 Total energy: -1417.559162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.559162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.583463 (E_RNA) where: Base-Base interactions energy: -999.678 where: short stacking energy: -385.158 Base-Backbone interact. energy: 1.233 local terms energy: -422.138324 where: bonds (distance) C4'-P energy: -93.990 bonds (distance) P-C4' energy: -73.594 flat angles C4'-P-C4' energy: -83.009 flat angles P-C4'-P energy: -71.430 tors. eta vs tors. theta energy: -100.115 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 811 Temperature: 1.250000 Total energy: -1335.950459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.950459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.593812 (E_RNA) where: Base-Base interactions energy: -905.196 where: short stacking energy: -366.205 Base-Backbone interact. energy: -2.364 local terms energy: -433.033857 where: bonds (distance) C4'-P energy: -79.211 bonds (distance) P-C4' energy: -85.191 flat angles C4'-P-C4' energy: -108.858 flat angles P-C4'-P energy: -65.896 tors. eta vs tors. theta energy: -93.878 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 811 Temperature: 1.300000 Total energy: -1241.331022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.331022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.707384 (E_RNA) where: Base-Base interactions energy: -866.709 where: short stacking energy: -334.880 Base-Backbone interact. energy: 0.929 local terms energy: -384.926878 where: bonds (distance) C4'-P energy: -76.272 bonds (distance) P-C4' energy: -80.493 flat angles C4'-P-C4' energy: -112.361 flat angles P-C4'-P energy: -48.991 tors. eta vs tors. theta energy: -66.809 Dist. restrs. and SS energy: 9.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 811 Temperature: 1.350000 Total energy: -1256.279006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.279006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.825542 (E_RNA) where: Base-Base interactions energy: -873.504 where: short stacking energy: -343.748 Base-Backbone interact. energy: -0.915 local terms energy: -387.406121 where: bonds (distance) C4'-P energy: -74.858 bonds (distance) P-C4' energy: -79.002 flat angles C4'-P-C4' energy: -84.921 flat angles P-C4'-P energy: -64.075 tors. eta vs tors. theta energy: -84.549 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 812 Temperature: 0.900000 Total energy: -1890.833324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.833324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.002076 (E_RNA) where: Base-Base interactions energy: -1303.215 where: short stacking energy: -560.935 Base-Backbone interact. energy: -1.508 local terms energy: -593.278596 where: bonds (distance) C4'-P energy: -102.067 bonds (distance) P-C4' energy: -114.214 flat angles C4'-P-C4' energy: -122.643 flat angles P-C4'-P energy: -85.413 tors. eta vs tors. theta energy: -168.941 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 812 Temperature: 0.950000 Total energy: -1816.532672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.532672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.903551 (E_RNA) where: Base-Base interactions energy: -1290.021 where: short stacking energy: -534.772 Base-Backbone interact. energy: -0.218 local terms energy: -527.664550 where: bonds (distance) C4'-P energy: -100.100 bonds (distance) P-C4' energy: -84.146 flat angles C4'-P-C4' energy: -106.409 flat angles P-C4'-P energy: -74.987 tors. eta vs tors. theta energy: -162.022 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 812 Temperature: 1.000000 Total energy: -1705.174432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.174432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.997625 (E_RNA) where: Base-Base interactions energy: -1192.382 where: short stacking energy: -484.633 Base-Backbone interact. energy: 1.713 local terms energy: -516.328609 where: bonds (distance) C4'-P energy: -97.762 bonds (distance) P-C4' energy: -96.528 flat angles C4'-P-C4' energy: -115.986 flat angles P-C4'-P energy: -74.013 tors. eta vs tors. theta energy: -132.039 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 812 Temperature: 1.050000 Total energy: -1656.511588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.511588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.567035 (E_RNA) where: Base-Base interactions energy: -1153.664 where: short stacking energy: -471.097 Base-Backbone interact. energy: 1.214 local terms energy: -511.117164 where: bonds (distance) C4'-P energy: -98.357 bonds (distance) P-C4' energy: -100.218 flat angles C4'-P-C4' energy: -109.225 flat angles P-C4'-P energy: -70.045 tors. eta vs tors. theta energy: -133.272 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 812 Temperature: 1.100000 Total energy: -1665.446720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.446720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.590772 (E_RNA) where: Base-Base interactions energy: -1161.566 where: short stacking energy: -479.602 Base-Backbone interact. energy: 5.758 local terms energy: -511.782204 where: bonds (distance) C4'-P energy: -95.616 bonds (distance) P-C4' energy: -100.633 flat angles C4'-P-C4' energy: -100.132 flat angles P-C4'-P energy: -68.851 tors. eta vs tors. theta energy: -146.551 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 812 Temperature: 1.150000 Total energy: -1540.333418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.333418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.869802 (E_RNA) where: Base-Base interactions energy: -1058.418 where: short stacking energy: -440.981 Base-Backbone interact. energy: -2.806 local terms energy: -480.645916 where: bonds (distance) C4'-P energy: -94.025 bonds (distance) P-C4' energy: -98.096 flat angles C4'-P-C4' energy: -99.703 flat angles P-C4'-P energy: -74.115 tors. eta vs tors. theta energy: -114.707 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 812 Temperature: 1.200000 Total energy: -1421.772402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.772402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.862857 (E_RNA) where: Base-Base interactions energy: -1022.053 where: short stacking energy: -399.362 Base-Backbone interact. energy: -1.490 local terms energy: -399.319554 where: bonds (distance) C4'-P energy: -66.697 bonds (distance) P-C4' energy: -88.742 flat angles C4'-P-C4' energy: -81.934 flat angles P-C4'-P energy: -54.028 tors. eta vs tors. theta energy: -107.918 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 812 Temperature: 1.250000 Total energy: -1321.518206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.518206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.532109 (E_RNA) where: Base-Base interactions energy: -928.043 where: short stacking energy: -380.439 Base-Backbone interact. energy: -3.043 local terms energy: -395.446792 where: bonds (distance) C4'-P energy: -58.910 bonds (distance) P-C4' energy: -89.072 flat angles C4'-P-C4' energy: -98.238 flat angles P-C4'-P energy: -62.894 tors. eta vs tors. theta energy: -86.333 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 812 Temperature: 1.300000 Total energy: -1314.715336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.715336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.237743 (E_RNA) where: Base-Base interactions energy: -911.057 where: short stacking energy: -351.669 Base-Backbone interact. energy: 8.105 local terms energy: -418.285814 where: bonds (distance) C4'-P energy: -73.938 bonds (distance) P-C4' energy: -100.209 flat angles C4'-P-C4' energy: -82.950 flat angles P-C4'-P energy: -60.159 tors. eta vs tors. theta energy: -101.030 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 812 Temperature: 1.350000 Total energy: -1183.803909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.803909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.046876 (E_RNA) where: Base-Base interactions energy: -828.888 where: short stacking energy: -328.208 Base-Backbone interact. energy: 2.147 local terms energy: -366.305910 where: bonds (distance) C4'-P energy: -72.115 bonds (distance) P-C4' energy: -86.345 flat angles C4'-P-C4' energy: -78.225 flat angles P-C4'-P energy: -47.891 tors. eta vs tors. theta energy: -81.729 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 813 Temperature: 0.900000 Total energy: -1906.958282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.958282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.412672 (E_RNA) where: Base-Base interactions energy: -1308.968 where: short stacking energy: -571.169 Base-Backbone interact. energy: -1.892 local terms energy: -602.552392 where: bonds (distance) C4'-P energy: -105.749 bonds (distance) P-C4' energy: -108.655 flat angles C4'-P-C4' energy: -118.058 flat angles P-C4'-P energy: -89.443 tors. eta vs tors. theta energy: -180.649 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 813 Temperature: 0.950000 Total energy: -1820.537771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.537771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.545710 (E_RNA) where: Base-Base interactions energy: -1297.902 where: short stacking energy: -520.603 Base-Backbone interact. energy: -2.949 local terms energy: -520.694346 where: bonds (distance) C4'-P energy: -87.340 bonds (distance) P-C4' energy: -97.247 flat angles C4'-P-C4' energy: -107.581 flat angles P-C4'-P energy: -78.006 tors. eta vs tors. theta energy: -150.520 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 813 Temperature: 1.000000 Total energy: -1701.853335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.853335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.511065 (E_RNA) where: Base-Base interactions energy: -1179.052 where: short stacking energy: -482.851 Base-Backbone interact. energy: -1.953 local terms energy: -522.505811 where: bonds (distance) C4'-P energy: -103.423 bonds (distance) P-C4' energy: -101.909 flat angles C4'-P-C4' energy: -110.000 flat angles P-C4'-P energy: -71.065 tors. eta vs tors. theta energy: -136.109 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 813 Temperature: 1.050000 Total energy: -1696.553407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.553407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.689330 (E_RNA) where: Base-Base interactions energy: -1154.233 where: short stacking energy: -495.040 Base-Backbone interact. energy: -0.081 local terms energy: -543.374618 where: bonds (distance) C4'-P energy: -94.319 bonds (distance) P-C4' energy: -105.468 flat angles C4'-P-C4' energy: -108.995 flat angles P-C4'-P energy: -79.803 tors. eta vs tors. theta energy: -154.789 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 813 Temperature: 1.100000 Total energy: -1645.487628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.487628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.980983 (E_RNA) where: Base-Base interactions energy: -1153.803 where: short stacking energy: -477.633 Base-Backbone interact. energy: 0.458 local terms energy: -498.636584 where: bonds (distance) C4'-P energy: -99.853 bonds (distance) P-C4' energy: -85.582 flat angles C4'-P-C4' energy: -105.065 flat angles P-C4'-P energy: -68.954 tors. eta vs tors. theta energy: -139.183 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 813 Temperature: 1.150000 Total energy: -1533.144916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.144916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.381672 (E_RNA) where: Base-Base interactions energy: -1034.963 where: short stacking energy: -443.817 Base-Backbone interact. energy: -2.836 local terms energy: -497.582678 where: bonds (distance) C4'-P energy: -102.343 bonds (distance) P-C4' energy: -92.307 flat angles C4'-P-C4' energy: -102.455 flat angles P-C4'-P energy: -73.733 tors. eta vs tors. theta energy: -126.744 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 813 Temperature: 1.200000 Total energy: -1411.758201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.758201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.465493 (E_RNA) where: Base-Base interactions energy: -991.787 where: short stacking energy: -396.735 Base-Backbone interact. energy: -1.968 local terms energy: -424.711098 where: bonds (distance) C4'-P energy: -97.288 bonds (distance) P-C4' energy: -69.232 flat angles C4'-P-C4' energy: -99.299 flat angles P-C4'-P energy: -48.795 tors. eta vs tors. theta energy: -110.098 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 813 Temperature: 1.250000 Total energy: -1313.054241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.054241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.201573 (E_RNA) where: Base-Base interactions energy: -911.210 where: short stacking energy: -345.768 Base-Backbone interact. energy: -0.106 local terms energy: -404.885943 where: bonds (distance) C4'-P energy: -73.543 bonds (distance) P-C4' energy: -95.737 flat angles C4'-P-C4' energy: -91.231 flat angles P-C4'-P energy: -53.753 tors. eta vs tors. theta energy: -90.622 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 813 Temperature: 1.300000 Total energy: -1284.689809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.689809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.348737 (E_RNA) where: Base-Base interactions energy: -891.616 where: short stacking energy: -346.650 Base-Backbone interact. energy: -2.433 local terms energy: -395.300098 where: bonds (distance) C4'-P energy: -79.342 bonds (distance) P-C4' energy: -85.736 flat angles C4'-P-C4' energy: -89.395 flat angles P-C4'-P energy: -55.735 tors. eta vs tors. theta energy: -85.093 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 813 Temperature: 1.350000 Total energy: -1174.109456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.109456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.859388 (E_RNA) where: Base-Base interactions energy: -800.446 where: short stacking energy: -320.420 Base-Backbone interact. energy: -0.604 local terms energy: -382.809395 where: bonds (distance) C4'-P energy: -78.819 bonds (distance) P-C4' energy: -85.637 flat angles C4'-P-C4' energy: -88.963 flat angles P-C4'-P energy: -61.376 tors. eta vs tors. theta energy: -68.013 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 814 Temperature: 0.900000 Total energy: -1893.097372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.097372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.291006 (E_RNA) where: Base-Base interactions energy: -1323.742 where: short stacking energy: -572.189 Base-Backbone interact. energy: -1.741 local terms energy: -574.808263 where: bonds (distance) C4'-P energy: -99.202 bonds (distance) P-C4' energy: -103.867 flat angles C4'-P-C4' energy: -119.545 flat angles P-C4'-P energy: -81.479 tors. eta vs tors. theta energy: -170.715 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 814 Temperature: 0.950000 Total energy: -1816.159978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.159978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.797142 (E_RNA) where: Base-Base interactions energy: -1272.937 where: short stacking energy: -528.838 Base-Backbone interact. energy: 0.808 local terms energy: -544.668137 where: bonds (distance) C4'-P energy: -99.463 bonds (distance) P-C4' energy: -107.408 flat angles C4'-P-C4' energy: -98.839 flat angles P-C4'-P energy: -88.127 tors. eta vs tors. theta energy: -150.830 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 814 Temperature: 1.000000 Total energy: -1750.191648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.191648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.512158 (E_RNA) where: Base-Base interactions energy: -1199.831 where: short stacking energy: -509.439 Base-Backbone interact. energy: -3.530 local terms energy: -548.150821 where: bonds (distance) C4'-P energy: -92.039 bonds (distance) P-C4' energy: -101.519 flat angles C4'-P-C4' energy: -123.003 flat angles P-C4'-P energy: -77.245 tors. eta vs tors. theta energy: -154.345 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 814 Temperature: 1.050000 Total energy: -1682.064357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.064357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.328859 (E_RNA) where: Base-Base interactions energy: -1165.233 where: short stacking energy: -493.880 Base-Backbone interact. energy: 0.060 local terms energy: -519.156109 where: bonds (distance) C4'-P energy: -93.918 bonds (distance) P-C4' energy: -112.065 flat angles C4'-P-C4' energy: -106.403 flat angles P-C4'-P energy: -64.547 tors. eta vs tors. theta energy: -142.222 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 814 Temperature: 1.100000 Total energy: -1649.633421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.633421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.839624 (E_RNA) where: Base-Base interactions energy: -1145.559 where: short stacking energy: -481.765 Base-Backbone interact. energy: 0.830 local terms energy: -509.110393 where: bonds (distance) C4'-P energy: -85.755 bonds (distance) P-C4' energy: -103.270 flat angles C4'-P-C4' energy: -115.409 flat angles P-C4'-P energy: -69.320 tors. eta vs tors. theta energy: -135.356 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 814 Temperature: 1.150000 Total energy: -1573.198404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.198404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.299970 (E_RNA) where: Base-Base interactions energy: -1080.223 where: short stacking energy: -458.932 Base-Backbone interact. energy: 0.696 local terms energy: -495.772946 where: bonds (distance) C4'-P energy: -90.949 bonds (distance) P-C4' energy: -91.293 flat angles C4'-P-C4' energy: -107.573 flat angles P-C4'-P energy: -79.956 tors. eta vs tors. theta energy: -126.002 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 814 Temperature: 1.200000 Total energy: -1412.469028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.469028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.376725 (E_RNA) where: Base-Base interactions energy: -991.571 where: short stacking energy: -391.932 Base-Backbone interact. energy: 0.299 local terms energy: -426.104623 where: bonds (distance) C4'-P energy: -88.795 bonds (distance) P-C4' energy: -89.306 flat angles C4'-P-C4' energy: -91.339 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -110.950 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 814 Temperature: 1.250000 Total energy: -1337.228993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.228993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.672240 (E_RNA) where: Base-Base interactions energy: -925.763 where: short stacking energy: -371.213 Base-Backbone interact. energy: -3.831 local terms energy: -411.078644 where: bonds (distance) C4'-P energy: -84.439 bonds (distance) P-C4' energy: -92.685 flat angles C4'-P-C4' energy: -97.092 flat angles P-C4'-P energy: -51.881 tors. eta vs tors. theta energy: -84.982 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 814 Temperature: 1.300000 Total energy: -1281.673141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.673141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.881803 (E_RNA) where: Base-Base interactions energy: -893.323 where: short stacking energy: -356.099 Base-Backbone interact. energy: -0.717 local terms energy: -394.841751 where: bonds (distance) C4'-P energy: -82.675 bonds (distance) P-C4' energy: -92.783 flat angles C4'-P-C4' energy: -76.667 flat angles P-C4'-P energy: -53.373 tors. eta vs tors. theta energy: -89.343 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 814 Temperature: 1.350000 Total energy: -1143.406133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.406133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.609082 (E_RNA) where: Base-Base interactions energy: -797.679 where: short stacking energy: -317.064 Base-Backbone interact. energy: -3.366 local terms energy: -359.564566 where: bonds (distance) C4'-P energy: -65.650 bonds (distance) P-C4' energy: -90.666 flat angles C4'-P-C4' energy: -89.511 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: 17.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 815 Temperature: 0.900000 Total energy: -1914.797196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.797196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.504563 (E_RNA) where: Base-Base interactions energy: -1325.681 where: short stacking energy: -560.824 Base-Backbone interact. energy: -3.811 local terms energy: -592.011998 where: bonds (distance) C4'-P energy: -106.481 bonds (distance) P-C4' energy: -111.913 flat angles C4'-P-C4' energy: -121.513 flat angles P-C4'-P energy: -79.193 tors. eta vs tors. theta energy: -172.912 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 815 Temperature: 0.950000 Total energy: -1834.583300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.583300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.316891 (E_RNA) where: Base-Base interactions energy: -1313.165 where: short stacking energy: -536.161 Base-Backbone interact. energy: -4.242 local terms energy: -518.909696 where: bonds (distance) C4'-P energy: -96.214 bonds (distance) P-C4' energy: -79.314 flat angles C4'-P-C4' energy: -117.963 flat angles P-C4'-P energy: -75.243 tors. eta vs tors. theta energy: -150.175 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 815 Temperature: 1.000000 Total energy: -1801.190401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.190401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.475679 (E_RNA) where: Base-Base interactions energy: -1244.014 where: short stacking energy: -532.139 Base-Backbone interact. energy: -3.735 local terms energy: -555.726991 where: bonds (distance) C4'-P energy: -93.622 bonds (distance) P-C4' energy: -108.744 flat angles C4'-P-C4' energy: -117.831 flat angles P-C4'-P energy: -74.213 tors. eta vs tors. theta energy: -161.318 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 815 Temperature: 1.050000 Total energy: -1668.802915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.802915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.427287 (E_RNA) where: Base-Base interactions energy: -1163.578 where: short stacking energy: -474.222 Base-Backbone interact. energy: -1.241 local terms energy: -506.608186 where: bonds (distance) C4'-P energy: -89.678 bonds (distance) P-C4' energy: -100.931 flat angles C4'-P-C4' energy: -107.999 flat angles P-C4'-P energy: -71.330 tors. eta vs tors. theta energy: -136.669 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 815 Temperature: 1.100000 Total energy: -1624.398915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.398915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.626805 (E_RNA) where: Base-Base interactions energy: -1113.172 where: short stacking energy: -448.524 Base-Backbone interact. energy: -4.054 local terms energy: -514.400395 where: bonds (distance) C4'-P energy: -98.104 bonds (distance) P-C4' energy: -105.546 flat angles C4'-P-C4' energy: -103.073 flat angles P-C4'-P energy: -62.263 tors. eta vs tors. theta energy: -145.415 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 815 Temperature: 1.150000 Total energy: -1519.404968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.404968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.631389 (E_RNA) where: Base-Base interactions energy: -1066.573 where: short stacking energy: -440.859 Base-Backbone interact. energy: 0.233 local terms energy: -455.291264 where: bonds (distance) C4'-P energy: -87.265 bonds (distance) P-C4' energy: -89.798 flat angles C4'-P-C4' energy: -89.066 flat angles P-C4'-P energy: -57.917 tors. eta vs tors. theta energy: -131.245 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 815 Temperature: 1.200000 Total energy: -1463.116507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.116507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.592600 (E_RNA) where: Base-Base interactions energy: -1028.287 where: short stacking energy: -414.722 Base-Backbone interact. energy: 1.596 local terms energy: -438.901367 where: bonds (distance) C4'-P energy: -73.274 bonds (distance) P-C4' energy: -86.065 flat angles C4'-P-C4' energy: -96.666 flat angles P-C4'-P energy: -63.194 tors. eta vs tors. theta energy: -119.702 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 815 Temperature: 1.250000 Total energy: -1285.682097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.682097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.352274 (E_RNA) where: Base-Base interactions energy: -910.272 where: short stacking energy: -342.008 Base-Backbone interact. energy: 1.575 local terms energy: -379.654952 where: bonds (distance) C4'-P energy: -94.623 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -95.868 flat angles P-C4'-P energy: -56.099 tors. eta vs tors. theta energy: -78.149 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 815 Temperature: 1.300000 Total energy: -1349.062396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.062396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.752523 (E_RNA) where: Base-Base interactions energy: -937.741 where: short stacking energy: -356.484 Base-Backbone interact. energy: 2.803 local terms energy: -420.813774 where: bonds (distance) C4'-P energy: -81.511 bonds (distance) P-C4' energy: -77.385 flat angles C4'-P-C4' energy: -96.496 flat angles P-C4'-P energy: -65.307 tors. eta vs tors. theta energy: -100.115 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 815 Temperature: 1.350000 Total energy: -1144.035542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.035542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.935012 (E_RNA) where: Base-Base interactions energy: -778.418 where: short stacking energy: -317.919 Base-Backbone interact. energy: -1.646 local terms energy: -376.871564 where: bonds (distance) C4'-P energy: -71.952 bonds (distance) P-C4' energy: -89.467 flat angles C4'-P-C4' energy: -93.404 flat angles P-C4'-P energy: -55.653 tors. eta vs tors. theta energy: -66.396 Dist. restrs. and SS energy: 12.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 816 Temperature: 0.900000 Total energy: -1904.814221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.814221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.718528 (E_RNA) where: Base-Base interactions energy: -1319.460 where: short stacking energy: -566.213 Base-Backbone interact. energy: -2.547 local terms energy: -588.711206 where: bonds (distance) C4'-P energy: -106.363 bonds (distance) P-C4' energy: -96.961 flat angles C4'-P-C4' energy: -123.200 flat angles P-C4'-P energy: -85.698 tors. eta vs tors. theta energy: -176.489 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 816 Temperature: 0.950000 Total energy: -1831.581088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.581088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.735413 (E_RNA) where: Base-Base interactions energy: -1296.907 where: short stacking energy: -518.262 Base-Backbone interact. energy: -2.936 local terms energy: -532.893071 where: bonds (distance) C4'-P energy: -103.805 bonds (distance) P-C4' energy: -86.930 flat angles C4'-P-C4' energy: -117.000 flat angles P-C4'-P energy: -73.171 tors. eta vs tors. theta energy: -151.986 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 816 Temperature: 1.000000 Total energy: -1789.990815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.990815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.202107 (E_RNA) where: Base-Base interactions energy: -1240.552 where: short stacking energy: -523.693 Base-Backbone interact. energy: -0.121 local terms energy: -553.529098 where: bonds (distance) C4'-P energy: -95.044 bonds (distance) P-C4' energy: -101.019 flat angles C4'-P-C4' energy: -116.859 flat angles P-C4'-P energy: -75.420 tors. eta vs tors. theta energy: -165.187 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 816 Temperature: 1.050000 Total energy: -1676.579885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.579885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.943316 (E_RNA) where: Base-Base interactions energy: -1180.284 where: short stacking energy: -499.463 Base-Backbone interact. energy: -1.384 local terms energy: -496.275768 where: bonds (distance) C4'-P energy: -100.700 bonds (distance) P-C4' energy: -87.501 flat angles C4'-P-C4' energy: -105.688 flat angles P-C4'-P energy: -73.439 tors. eta vs tors. theta energy: -128.948 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 816 Temperature: 1.100000 Total energy: -1635.486034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.486034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.272045 (E_RNA) where: Base-Base interactions energy: -1182.177 where: short stacking energy: -479.677 Base-Backbone interact. energy: -1.986 local terms energy: -455.109638 where: bonds (distance) C4'-P energy: -85.896 bonds (distance) P-C4' energy: -76.094 flat angles C4'-P-C4' energy: -92.185 flat angles P-C4'-P energy: -65.337 tors. eta vs tors. theta energy: -135.597 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 816 Temperature: 1.150000 Total energy: -1523.257155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.257155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.906784 (E_RNA) where: Base-Base interactions energy: -1059.513 where: short stacking energy: -420.094 Base-Backbone interact. energy: -2.115 local terms energy: -463.278549 where: bonds (distance) C4'-P energy: -94.927 bonds (distance) P-C4' energy: -89.682 flat angles C4'-P-C4' energy: -97.397 flat angles P-C4'-P energy: -56.293 tors. eta vs tors. theta energy: -124.981 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 816 Temperature: 1.200000 Total energy: -1440.950863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.950863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.946135 (E_RNA) where: Base-Base interactions energy: -994.565 where: short stacking energy: -387.669 Base-Backbone interact. energy: -2.803 local terms energy: -445.578271 where: bonds (distance) C4'-P energy: -84.504 bonds (distance) P-C4' energy: -95.344 flat angles C4'-P-C4' energy: -100.644 flat angles P-C4'-P energy: -57.090 tors. eta vs tors. theta energy: -107.996 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 816 Temperature: 1.250000 Total energy: -1329.192286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.192286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.838421 (E_RNA) where: Base-Base interactions energy: -907.904 where: short stacking energy: -361.937 Base-Backbone interact. energy: -3.784 local terms energy: -419.150560 where: bonds (distance) C4'-P energy: -87.540 bonds (distance) P-C4' energy: -87.935 flat angles C4'-P-C4' energy: -85.828 flat angles P-C4'-P energy: -56.325 tors. eta vs tors. theta energy: -101.523 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 816 Temperature: 1.300000 Total energy: -1297.207246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.207246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.944948 (E_RNA) where: Base-Base interactions energy: -904.230 where: short stacking energy: -349.110 Base-Backbone interact. energy: -2.000 local terms energy: -398.714924 where: bonds (distance) C4'-P energy: -86.306 bonds (distance) P-C4' energy: -87.134 flat angles C4'-P-C4' energy: -82.909 flat angles P-C4'-P energy: -53.857 tors. eta vs tors. theta energy: -88.509 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 816 Temperature: 1.350000 Total energy: -1173.569858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.569858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.174793 (E_RNA) where: Base-Base interactions energy: -846.718 where: short stacking energy: -333.436 Base-Backbone interact. energy: 1.346 local terms energy: -340.802710 where: bonds (distance) C4'-P energy: -63.371 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -82.389 flat angles P-C4'-P energy: -49.537 tors. eta vs tors. theta energy: -78.131 Dist. restrs. and SS energy: 12.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 817 Temperature: 0.900000 Total energy: -1905.391717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.391717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.331662 (E_RNA) where: Base-Base interactions energy: -1315.455 where: short stacking energy: -576.265 Base-Backbone interact. energy: -0.353 local terms energy: -595.523803 where: bonds (distance) C4'-P energy: -108.233 bonds (distance) P-C4' energy: -104.635 flat angles C4'-P-C4' energy: -118.035 flat angles P-C4'-P energy: -89.134 tors. eta vs tors. theta energy: -175.486 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 817 Temperature: 0.950000 Total energy: -1841.227015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.227015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.467995 (E_RNA) where: Base-Base interactions energy: -1287.224 where: short stacking energy: -521.836 Base-Backbone interact. energy: -0.405 local terms energy: -554.839198 where: bonds (distance) C4'-P energy: -97.209 bonds (distance) P-C4' energy: -94.488 flat angles C4'-P-C4' energy: -119.836 flat angles P-C4'-P energy: -84.037 tors. eta vs tors. theta energy: -159.269 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 817 Temperature: 1.000000 Total energy: -1775.996315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.996315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.566544 (E_RNA) where: Base-Base interactions energy: -1221.075 where: short stacking energy: -506.892 Base-Backbone interact. energy: -1.857 local terms energy: -553.634061 where: bonds (distance) C4'-P energy: -103.064 bonds (distance) P-C4' energy: -105.115 flat angles C4'-P-C4' energy: -115.538 flat angles P-C4'-P energy: -77.246 tors. eta vs tors. theta energy: -152.671 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 817 Temperature: 1.050000 Total energy: -1674.075961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.075961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.147877 (E_RNA) where: Base-Base interactions energy: -1168.933 where: short stacking energy: -488.929 Base-Backbone interact. energy: -1.384 local terms energy: -506.831344 where: bonds (distance) C4'-P energy: -90.674 bonds (distance) P-C4' energy: -101.315 flat angles C4'-P-C4' energy: -106.058 flat angles P-C4'-P energy: -72.522 tors. eta vs tors. theta energy: -136.262 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 817 Temperature: 1.100000 Total energy: -1604.281879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.281879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.184730 (E_RNA) where: Base-Base interactions energy: -1144.479 where: short stacking energy: -469.368 Base-Backbone interact. energy: -0.581 local terms energy: -461.124465 where: bonds (distance) C4'-P energy: -85.619 bonds (distance) P-C4' energy: -89.968 flat angles C4'-P-C4' energy: -93.248 flat angles P-C4'-P energy: -56.336 tors. eta vs tors. theta energy: -135.952 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 817 Temperature: 1.150000 Total energy: -1544.552868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.552868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.679922 (E_RNA) where: Base-Base interactions energy: -1055.021 where: short stacking energy: -443.967 Base-Backbone interact. energy: 2.222 local terms energy: -492.881459 where: bonds (distance) C4'-P energy: -88.875 bonds (distance) P-C4' energy: -111.507 flat angles C4'-P-C4' energy: -105.290 flat angles P-C4'-P energy: -59.954 tors. eta vs tors. theta energy: -127.255 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 817 Temperature: 1.200000 Total energy: -1461.726403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.726403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.854586 (E_RNA) where: Base-Base interactions energy: -1010.897 where: short stacking energy: -392.570 Base-Backbone interact. energy: 6.196 local terms energy: -460.154026 where: bonds (distance) C4'-P energy: -94.619 bonds (distance) P-C4' energy: -95.330 flat angles C4'-P-C4' energy: -106.805 flat angles P-C4'-P energy: -60.404 tors. eta vs tors. theta energy: -102.995 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 817 Temperature: 1.250000 Total energy: -1346.872440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.872440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.090061 (E_RNA) where: Base-Base interactions energy: -939.001 where: short stacking energy: -373.288 Base-Backbone interact. energy: -4.107 local terms energy: -405.982511 where: bonds (distance) C4'-P energy: -81.969 bonds (distance) P-C4' energy: -76.000 flat angles C4'-P-C4' energy: -93.590 flat angles P-C4'-P energy: -54.522 tors. eta vs tors. theta energy: -99.900 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 817 Temperature: 1.300000 Total energy: -1324.838657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.838657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.964670 (E_RNA) where: Base-Base interactions energy: -894.512 where: short stacking energy: -349.110 Base-Backbone interact. energy: -1.541 local terms energy: -434.912508 where: bonds (distance) C4'-P energy: -86.007 bonds (distance) P-C4' energy: -101.959 flat angles C4'-P-C4' energy: -99.644 flat angles P-C4'-P energy: -58.693 tors. eta vs tors. theta energy: -88.609 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 817 Temperature: 1.350000 Total energy: -1141.400898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.400898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.291905 (E_RNA) where: Base-Base interactions energy: -816.987 where: short stacking energy: -309.255 Base-Backbone interact. energy: 4.104 local terms energy: -335.409398 where: bonds (distance) C4'-P energy: -59.707 bonds (distance) P-C4' energy: -92.385 flat angles C4'-P-C4' energy: -75.596 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -76.705 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 818 Temperature: 0.900000 Total energy: -1910.384302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.384302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.578015 (E_RNA) where: Base-Base interactions energy: -1336.573 where: short stacking energy: -584.594 Base-Backbone interact. energy: -2.002 local terms energy: -580.002844 where: bonds (distance) C4'-P energy: -97.619 bonds (distance) P-C4' energy: -105.033 flat angles C4'-P-C4' energy: -118.314 flat angles P-C4'-P energy: -86.214 tors. eta vs tors. theta energy: -172.823 Dist. restrs. and SS energy: 8.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 818 Temperature: 0.950000 Total energy: -1863.942940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.942940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.246103 (E_RNA) where: Base-Base interactions energy: -1291.807 where: short stacking energy: -513.848 Base-Backbone interact. energy: -1.137 local terms energy: -572.302366 where: bonds (distance) C4'-P energy: -107.441 bonds (distance) P-C4' energy: -106.801 flat angles C4'-P-C4' energy: -125.984 flat angles P-C4'-P energy: -76.402 tors. eta vs tors. theta energy: -155.675 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 818 Temperature: 1.000000 Total energy: -1775.063050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.063050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.946757 (E_RNA) where: Base-Base interactions energy: -1237.767 where: short stacking energy: -514.529 Base-Backbone interact. energy: -4.790 local terms energy: -533.389358 where: bonds (distance) C4'-P energy: -95.449 bonds (distance) P-C4' energy: -98.274 flat angles C4'-P-C4' energy: -104.106 flat angles P-C4'-P energy: -79.161 tors. eta vs tors. theta energy: -156.399 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 818 Temperature: 1.050000 Total energy: -1660.443474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.443474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.037046 (E_RNA) where: Base-Base interactions energy: -1162.481 where: short stacking energy: -469.914 Base-Backbone interact. energy: -2.011 local terms energy: -499.544875 where: bonds (distance) C4'-P energy: -87.119 bonds (distance) P-C4' energy: -99.871 flat angles C4'-P-C4' energy: -104.234 flat angles P-C4'-P energy: -75.436 tors. eta vs tors. theta energy: -132.885 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 818 Temperature: 1.100000 Total energy: -1647.777615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.777615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.089318 (E_RNA) where: Base-Base interactions energy: -1148.327 where: short stacking energy: -481.299 Base-Backbone interact. energy: 2.820 local terms energy: -504.582299 where: bonds (distance) C4'-P energy: -82.366 bonds (distance) P-C4' energy: -98.550 flat angles C4'-P-C4' energy: -106.576 flat angles P-C4'-P energy: -73.294 tors. eta vs tors. theta energy: -143.796 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 818 Temperature: 1.150000 Total energy: -1560.001436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.001436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.191875 (E_RNA) where: Base-Base interactions energy: -1076.053 where: short stacking energy: -434.086 Base-Backbone interact. energy: -1.004 local terms energy: -485.134393 where: bonds (distance) C4'-P energy: -84.440 bonds (distance) P-C4' energy: -88.029 flat angles C4'-P-C4' energy: -119.679 flat angles P-C4'-P energy: -72.172 tors. eta vs tors. theta energy: -120.814 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 818 Temperature: 1.200000 Total energy: -1461.912978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.912978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.419668 (E_RNA) where: Base-Base interactions energy: -1014.199 where: short stacking energy: -408.753 Base-Backbone interact. energy: -0.124 local terms energy: -450.096369 where: bonds (distance) C4'-P energy: -91.877 bonds (distance) P-C4' energy: -82.974 flat angles C4'-P-C4' energy: -101.510 flat angles P-C4'-P energy: -55.970 tors. eta vs tors. theta energy: -117.765 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 818 Temperature: 1.250000 Total energy: -1364.754885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.754885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.776028 (E_RNA) where: Base-Base interactions energy: -948.623 where: short stacking energy: -389.235 Base-Backbone interact. energy: 0.155 local terms energy: -419.308841 where: bonds (distance) C4'-P energy: -87.056 bonds (distance) P-C4' energy: -79.406 flat angles C4'-P-C4' energy: -91.563 flat angles P-C4'-P energy: -63.492 tors. eta vs tors. theta energy: -97.791 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 818 Temperature: 1.300000 Total energy: -1316.478298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.478298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.033564 (E_RNA) where: Base-Base interactions energy: -926.618 where: short stacking energy: -364.962 Base-Backbone interact. energy: 1.410 local terms energy: -393.825672 where: bonds (distance) C4'-P energy: -79.383 bonds (distance) P-C4' energy: -84.205 flat angles C4'-P-C4' energy: -82.059 flat angles P-C4'-P energy: -62.330 tors. eta vs tors. theta energy: -85.849 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 818 Temperature: 1.350000 Total energy: -1184.132794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.132794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.644619 (E_RNA) where: Base-Base interactions energy: -830.728 where: short stacking energy: -310.356 Base-Backbone interact. energy: -2.130 local terms energy: -360.786708 where: bonds (distance) C4'-P energy: -69.977 bonds (distance) P-C4' energy: -88.398 flat angles C4'-P-C4' energy: -89.716 flat angles P-C4'-P energy: -49.701 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: 9.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 819 Temperature: 0.900000 Total energy: -1891.736153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.736153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.336816 (E_RNA) where: Base-Base interactions energy: -1328.624 where: short stacking energy: -556.565 Base-Backbone interact. energy: -0.279 local terms energy: -569.434122 where: bonds (distance) C4'-P energy: -97.241 bonds (distance) P-C4' energy: -104.683 flat angles C4'-P-C4' energy: -117.349 flat angles P-C4'-P energy: -86.106 tors. eta vs tors. theta energy: -164.055 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 819 Temperature: 0.950000 Total energy: -1816.519769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.519769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.108760 (E_RNA) where: Base-Base interactions energy: -1261.407 where: short stacking energy: -529.167 Base-Backbone interact. energy: 1.639 local terms energy: -558.340151 where: bonds (distance) C4'-P energy: -108.847 bonds (distance) P-C4' energy: -100.798 flat angles C4'-P-C4' energy: -116.980 flat angles P-C4'-P energy: -76.724 tors. eta vs tors. theta energy: -154.991 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 819 Temperature: 1.000000 Total energy: -1795.180530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.180530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.446530 (E_RNA) where: Base-Base interactions energy: -1271.453 where: short stacking energy: -528.524 Base-Backbone interact. energy: -0.261 local terms energy: -524.732407 where: bonds (distance) C4'-P energy: -112.246 bonds (distance) P-C4' energy: -96.681 flat angles C4'-P-C4' energy: -110.309 flat angles P-C4'-P energy: -57.608 tors. eta vs tors. theta energy: -147.889 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 819 Temperature: 1.050000 Total energy: -1647.191294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.191294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.867318 (E_RNA) where: Base-Base interactions energy: -1145.396 where: short stacking energy: -487.986 Base-Backbone interact. energy: -1.924 local terms energy: -504.547464 where: bonds (distance) C4'-P energy: -99.844 bonds (distance) P-C4' energy: -91.565 flat angles C4'-P-C4' energy: -99.161 flat angles P-C4'-P energy: -82.607 tors. eta vs tors. theta energy: -131.370 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 819 Temperature: 1.100000 Total energy: -1648.275451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.275451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.341700 (E_RNA) where: Base-Base interactions energy: -1139.182 where: short stacking energy: -468.290 Base-Backbone interact. energy: 0.393 local terms energy: -511.552481 where: bonds (distance) C4'-P energy: -92.541 bonds (distance) P-C4' energy: -90.900 flat angles C4'-P-C4' energy: -114.010 flat angles P-C4'-P energy: -76.773 tors. eta vs tors. theta energy: -137.328 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 819 Temperature: 1.150000 Total energy: -1533.071407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.071407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.651717 (E_RNA) where: Base-Base interactions energy: -1046.753 where: short stacking energy: -432.372 Base-Backbone interact. energy: -2.305 local terms energy: -485.593083 where: bonds (distance) C4'-P energy: -96.558 bonds (distance) P-C4' energy: -92.486 flat angles C4'-P-C4' energy: -109.485 flat angles P-C4'-P energy: -69.500 tors. eta vs tors. theta energy: -117.565 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 819 Temperature: 1.200000 Total energy: -1446.199244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.199244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.020601 (E_RNA) where: Base-Base interactions energy: -997.190 where: short stacking energy: -407.508 Base-Backbone interact. energy: 1.042 local terms energy: -455.872031 where: bonds (distance) C4'-P energy: -94.117 bonds (distance) P-C4' energy: -98.047 flat angles C4'-P-C4' energy: -111.219 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -109.730 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 819 Temperature: 1.250000 Total energy: -1312.953409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.953409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.136510 (E_RNA) where: Base-Base interactions energy: -911.253 where: short stacking energy: -350.285 Base-Backbone interact. energy: -1.978 local terms energy: -403.905461 where: bonds (distance) C4'-P energy: -82.453 bonds (distance) P-C4' energy: -85.023 flat angles C4'-P-C4' energy: -91.299 flat angles P-C4'-P energy: -60.095 tors. eta vs tors. theta energy: -85.035 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 819 Temperature: 1.300000 Total energy: -1335.753065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.753065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.650541 (E_RNA) where: Base-Base interactions energy: -920.610 where: short stacking energy: -374.027 Base-Backbone interact. energy: 2.662 local terms energy: -420.701991 where: bonds (distance) C4'-P energy: -94.529 bonds (distance) P-C4' energy: -99.267 flat angles C4'-P-C4' energy: -89.364 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -93.740 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 819 Temperature: 1.350000 Total energy: -1140.114136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.114136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.865665 (E_RNA) where: Base-Base interactions energy: -820.343 where: short stacking energy: -338.835 Base-Backbone interact. energy: -0.789 local terms energy: -329.734116 where: bonds (distance) C4'-P energy: -62.969 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -88.370 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -75.033 Dist. restrs. and SS energy: 10.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 820 Temperature: 0.900000 Total energy: -1918.015012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.015012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.691567 (E_RNA) where: Base-Base interactions energy: -1336.838 where: short stacking energy: -565.240 Base-Backbone interact. energy: -0.165 local terms energy: -586.687976 where: bonds (distance) C4'-P energy: -106.348 bonds (distance) P-C4' energy: -104.830 flat angles C4'-P-C4' energy: -125.535 flat angles P-C4'-P energy: -75.537 tors. eta vs tors. theta energy: -174.438 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 820 Temperature: 0.950000 Total energy: -1817.629547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.629547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.339801 (E_RNA) where: Base-Base interactions energy: -1276.002 where: short stacking energy: -514.027 Base-Backbone interact. energy: 0.235 local terms energy: -543.571968 where: bonds (distance) C4'-P energy: -98.245 bonds (distance) P-C4' energy: -98.989 flat angles C4'-P-C4' energy: -115.223 flat angles P-C4'-P energy: -79.145 tors. eta vs tors. theta energy: -151.970 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 820 Temperature: 1.000000 Total energy: -1815.005893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.005893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.875820 (E_RNA) where: Base-Base interactions energy: -1267.686 where: short stacking energy: -515.340 Base-Backbone interact. energy: -1.543 local terms energy: -546.646744 where: bonds (distance) C4'-P energy: -101.208 bonds (distance) P-C4' energy: -100.654 flat angles C4'-P-C4' energy: -116.328 flat angles P-C4'-P energy: -80.640 tors. eta vs tors. theta energy: -147.816 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 820 Temperature: 1.050000 Total energy: -1607.870899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.870899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.004565 (E_RNA) where: Base-Base interactions energy: -1132.124 where: short stacking energy: -462.380 Base-Backbone interact. energy: 1.594 local terms energy: -485.474523 where: bonds (distance) C4'-P energy: -105.717 bonds (distance) P-C4' energy: -86.560 flat angles C4'-P-C4' energy: -112.450 flat angles P-C4'-P energy: -63.679 tors. eta vs tors. theta energy: -117.068 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 820 Temperature: 1.100000 Total energy: -1591.946005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.946005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.524692 (E_RNA) where: Base-Base interactions energy: -1117.924 where: short stacking energy: -460.904 Base-Backbone interact. energy: -0.837 local terms energy: -475.764448 where: bonds (distance) C4'-P energy: -88.246 bonds (distance) P-C4' energy: -86.963 flat angles C4'-P-C4' energy: -106.298 flat angles P-C4'-P energy: -67.301 tors. eta vs tors. theta energy: -126.957 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 820 Temperature: 1.150000 Total energy: -1571.865571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.865571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.365676 (E_RNA) where: Base-Base interactions energy: -1091.253 where: short stacking energy: -457.908 Base-Backbone interact. energy: 1.136 local terms energy: -484.248611 where: bonds (distance) C4'-P energy: -88.608 bonds (distance) P-C4' energy: -97.185 flat angles C4'-P-C4' energy: -106.506 flat angles P-C4'-P energy: -67.282 tors. eta vs tors. theta energy: -124.668 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 820 Temperature: 1.200000 Total energy: -1461.659026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.659026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.385843 (E_RNA) where: Base-Base interactions energy: -1002.495 where: short stacking energy: -408.480 Base-Backbone interact. energy: 0.027 local terms energy: -461.917239 where: bonds (distance) C4'-P energy: -79.211 bonds (distance) P-C4' energy: -76.129 flat angles C4'-P-C4' energy: -114.773 flat angles P-C4'-P energy: -74.967 tors. eta vs tors. theta energy: -116.838 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 820 Temperature: 1.250000 Total energy: -1327.280887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.280887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.096673 (E_RNA) where: Base-Base interactions energy: -973.997 where: short stacking energy: -379.364 Base-Backbone interact. energy: 5.978 local terms energy: -361.077342 where: bonds (distance) C4'-P energy: -73.854 bonds (distance) P-C4' energy: -76.950 flat angles C4'-P-C4' energy: -76.822 flat angles P-C4'-P energy: -55.380 tors. eta vs tors. theta energy: -78.071 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 820 Temperature: 1.300000 Total energy: -1333.362912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.362912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.603075 (E_RNA) where: Base-Base interactions energy: -949.151 where: short stacking energy: -383.656 Base-Backbone interact. energy: 5.537 local terms energy: -397.989192 where: bonds (distance) C4'-P energy: -70.589 bonds (distance) P-C4' energy: -81.227 flat angles C4'-P-C4' energy: -100.893 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -99.299 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 820 Temperature: 1.350000 Total energy: -1172.963795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.963795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.521730 (E_RNA) where: Base-Base interactions energy: -822.793 where: short stacking energy: -319.164 Base-Backbone interact. energy: 3.694 local terms energy: -369.423103 where: bonds (distance) C4'-P energy: -93.496 bonds (distance) P-C4' energy: -82.178 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -67.394 Dist. restrs. and SS energy: 15.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 821 Temperature: 0.900000 Total energy: -1912.680874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.680874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.434384 (E_RNA) where: Base-Base interactions energy: -1332.098 where: short stacking energy: -555.059 Base-Backbone interact. energy: 0.746 local terms energy: -588.082323 where: bonds (distance) C4'-P energy: -108.116 bonds (distance) P-C4' energy: -102.051 flat angles C4'-P-C4' energy: -117.296 flat angles P-C4'-P energy: -78.223 tors. eta vs tors. theta energy: -182.396 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 821 Temperature: 0.950000 Total energy: -1842.213532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.213532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.229447 (E_RNA) where: Base-Base interactions energy: -1299.755 where: short stacking energy: -522.657 Base-Backbone interact. energy: -3.277 local terms energy: -540.196888 where: bonds (distance) C4'-P energy: -98.967 bonds (distance) P-C4' energy: -101.065 flat angles C4'-P-C4' energy: -112.684 flat angles P-C4'-P energy: -81.923 tors. eta vs tors. theta energy: -145.558 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 821 Temperature: 1.000000 Total energy: -1776.506795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.506795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.328227 (E_RNA) where: Base-Base interactions energy: -1223.295 where: short stacking energy: -517.722 Base-Backbone interact. energy: 5.517 local terms energy: -560.550416 where: bonds (distance) C4'-P energy: -105.892 bonds (distance) P-C4' energy: -89.734 flat angles C4'-P-C4' energy: -117.531 flat angles P-C4'-P energy: -83.184 tors. eta vs tors. theta energy: -164.208 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 821 Temperature: 1.050000 Total energy: -1662.253860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.253860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.063763 (E_RNA) where: Base-Base interactions energy: -1146.699 where: short stacking energy: -469.622 Base-Backbone interact. energy: -1.016 local terms energy: -518.348460 where: bonds (distance) C4'-P energy: -90.041 bonds (distance) P-C4' energy: -103.622 flat angles C4'-P-C4' energy: -110.945 flat angles P-C4'-P energy: -74.740 tors. eta vs tors. theta energy: -139.001 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 821 Temperature: 1.100000 Total energy: -1578.274295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.274295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.592625 (E_RNA) where: Base-Base interactions energy: -1093.274 where: short stacking energy: -460.290 Base-Backbone interact. energy: -2.377 local terms energy: -490.941225 where: bonds (distance) C4'-P energy: -93.587 bonds (distance) P-C4' energy: -103.040 flat angles C4'-P-C4' energy: -111.187 flat angles P-C4'-P energy: -55.593 tors. eta vs tors. theta energy: -127.534 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 821 Temperature: 1.150000 Total energy: -1500.909955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.909955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.702303 (E_RNA) where: Base-Base interactions energy: -1042.020 where: short stacking energy: -420.783 Base-Backbone interact. energy: -0.944 local terms energy: -466.739191 where: bonds (distance) C4'-P energy: -84.732 bonds (distance) P-C4' energy: -95.476 flat angles C4'-P-C4' energy: -106.678 flat angles P-C4'-P energy: -69.536 tors. eta vs tors. theta energy: -110.317 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 821 Temperature: 1.200000 Total energy: -1478.522401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.522401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.942895 (E_RNA) where: Base-Base interactions energy: -1031.039 where: short stacking energy: -414.069 Base-Backbone interact. energy: 2.171 local terms energy: -451.075293 where: bonds (distance) C4'-P energy: -82.088 bonds (distance) P-C4' energy: -97.656 flat angles C4'-P-C4' energy: -80.077 flat angles P-C4'-P energy: -71.460 tors. eta vs tors. theta energy: -119.793 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 821 Temperature: 1.250000 Total energy: -1365.987293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.987293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.057717 (E_RNA) where: Base-Base interactions energy: -980.493 where: short stacking energy: -402.909 Base-Backbone interact. energy: 0.972 local terms energy: -393.536445 where: bonds (distance) C4'-P energy: -70.754 bonds (distance) P-C4' energy: -83.247 flat angles C4'-P-C4' energy: -87.028 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -102.691 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 821 Temperature: 1.300000 Total energy: -1310.800150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.800150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.112544 (E_RNA) where: Base-Base interactions energy: -916.059 where: short stacking energy: -355.502 Base-Backbone interact. energy: -0.341 local terms energy: -398.711864 where: bonds (distance) C4'-P energy: -76.400 bonds (distance) P-C4' energy: -98.083 flat angles C4'-P-C4' energy: -85.735 flat angles P-C4'-P energy: -54.556 tors. eta vs tors. theta energy: -83.938 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 821 Temperature: 1.350000 Total energy: -1134.539406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.539406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.922223 (E_RNA) where: Base-Base interactions energy: -804.646 where: short stacking energy: -343.820 Base-Backbone interact. energy: 3.867 local terms energy: -351.143981 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -77.938 flat angles C4'-P-C4' energy: -86.553 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -80.562 Dist. restrs. and SS energy: 17.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 822 Temperature: 0.900000 Total energy: -1913.183052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.183052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.237110 (E_RNA) where: Base-Base interactions energy: -1320.693 where: short stacking energy: -573.023 Base-Backbone interact. energy: 4.169 local terms energy: -602.713346 where: bonds (distance) C4'-P energy: -111.167 bonds (distance) P-C4' energy: -106.967 flat angles C4'-P-C4' energy: -122.574 flat angles P-C4'-P energy: -84.287 tors. eta vs tors. theta energy: -177.718 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 822 Temperature: 0.950000 Total energy: -1838.216539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.216539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.668980 (E_RNA) where: Base-Base interactions energy: -1285.549 where: short stacking energy: -533.418 Base-Backbone interact. energy: -4.227 local terms energy: -550.892517 where: bonds (distance) C4'-P energy: -103.879 bonds (distance) P-C4' energy: -101.238 flat angles C4'-P-C4' energy: -122.414 flat angles P-C4'-P energy: -83.817 tors. eta vs tors. theta energy: -139.545 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 822 Temperature: 1.000000 Total energy: -1804.487702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.487702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.526216 (E_RNA) where: Base-Base interactions energy: -1245.660 where: short stacking energy: -539.073 Base-Backbone interact. energy: -2.575 local terms energy: -557.290501 where: bonds (distance) C4'-P energy: -90.990 bonds (distance) P-C4' energy: -101.068 flat angles C4'-P-C4' energy: -119.221 flat angles P-C4'-P energy: -80.708 tors. eta vs tors. theta energy: -165.304 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 822 Temperature: 1.050000 Total energy: -1658.142966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.142966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.185056 (E_RNA) where: Base-Base interactions energy: -1153.635 where: short stacking energy: -466.505 Base-Backbone interact. energy: 0.865 local terms energy: -506.414824 where: bonds (distance) C4'-P energy: -93.285 bonds (distance) P-C4' energy: -93.829 flat angles C4'-P-C4' energy: -117.361 flat angles P-C4'-P energy: -67.827 tors. eta vs tors. theta energy: -134.113 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 822 Temperature: 1.100000 Total energy: -1634.904487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.904487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.224164 (E_RNA) where: Base-Base interactions energy: -1148.802 where: short stacking energy: -492.505 Base-Backbone interact. energy: -1.743 local terms energy: -493.678924 where: bonds (distance) C4'-P energy: -96.736 bonds (distance) P-C4' energy: -89.654 flat angles C4'-P-C4' energy: -103.301 flat angles P-C4'-P energy: -66.973 tors. eta vs tors. theta energy: -137.014 Dist. restrs. and SS energy: 9.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 822 Temperature: 1.150000 Total energy: -1494.003615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.003615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.933687 (E_RNA) where: Base-Base interactions energy: -1025.743 where: short stacking energy: -432.009 Base-Backbone interact. energy: -2.443 local terms energy: -468.748276 where: bonds (distance) C4'-P energy: -102.372 bonds (distance) P-C4' energy: -89.119 flat angles C4'-P-C4' energy: -93.115 flat angles P-C4'-P energy: -58.449 tors. eta vs tors. theta energy: -125.693 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 822 Temperature: 1.200000 Total energy: -1502.152137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.152137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.189900 (E_RNA) where: Base-Base interactions energy: -1037.890 where: short stacking energy: -428.219 Base-Backbone interact. energy: 0.055 local terms energy: -467.355555 where: bonds (distance) C4'-P energy: -98.585 bonds (distance) P-C4' energy: -102.354 flat angles C4'-P-C4' energy: -108.974 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -111.916 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 822 Temperature: 1.250000 Total energy: -1427.599913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.599913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.225323 (E_RNA) where: Base-Base interactions energy: -997.292 where: short stacking energy: -407.531 Base-Backbone interact. energy: -2.346 local terms energy: -429.587919 where: bonds (distance) C4'-P energy: -67.435 bonds (distance) P-C4' energy: -83.533 flat angles C4'-P-C4' energy: -105.132 flat angles P-C4'-P energy: -59.873 tors. eta vs tors. theta energy: -113.616 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 822 Temperature: 1.300000 Total energy: -1329.652780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.652780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.679158 (E_RNA) where: Base-Base interactions energy: -896.913 where: short stacking energy: -341.755 Base-Backbone interact. energy: -3.082 local terms energy: -431.683747 where: bonds (distance) C4'-P energy: -88.748 bonds (distance) P-C4' energy: -99.735 flat angles C4'-P-C4' energy: -100.441 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -96.557 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 822 Temperature: 1.350000 Total energy: -1132.997959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.997959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.982753 (E_RNA) where: Base-Base interactions energy: -784.704 where: short stacking energy: -316.152 Base-Backbone interact. energy: -4.357 local terms energy: -356.921957 where: bonds (distance) C4'-P energy: -81.955 bonds (distance) P-C4' energy: -84.398 flat angles C4'-P-C4' energy: -78.531 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -69.527 Dist. restrs. and SS energy: 12.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 823 Temperature: 0.900000 Total energy: -1907.699761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.699761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.537998 (E_RNA) where: Base-Base interactions energy: -1308.677 where: short stacking energy: -570.188 Base-Backbone interact. energy: -1.338 local terms energy: -603.523032 where: bonds (distance) C4'-P energy: -113.647 bonds (distance) P-C4' energy: -101.668 flat angles C4'-P-C4' energy: -126.665 flat angles P-C4'-P energy: -75.915 tors. eta vs tors. theta energy: -185.629 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 823 Temperature: 0.950000 Total energy: -1823.432851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.432851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.226660 (E_RNA) where: Base-Base interactions energy: -1291.223 where: short stacking energy: -536.984 Base-Backbone interact. energy: -5.775 local terms energy: -527.229380 where: bonds (distance) C4'-P energy: -101.910 bonds (distance) P-C4' energy: -88.962 flat angles C4'-P-C4' energy: -121.381 flat angles P-C4'-P energy: -68.943 tors. eta vs tors. theta energy: -146.035 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 823 Temperature: 1.000000 Total energy: -1805.023699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.023699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.653202 (E_RNA) where: Base-Base interactions energy: -1252.333 where: short stacking energy: -537.316 Base-Backbone interact. energy: -1.856 local terms energy: -552.464907 where: bonds (distance) C4'-P energy: -93.217 bonds (distance) P-C4' energy: -98.972 flat angles C4'-P-C4' energy: -114.236 flat angles P-C4'-P energy: -76.669 tors. eta vs tors. theta energy: -169.371 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 823 Temperature: 1.050000 Total energy: -1657.753946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.753946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.404726 (E_RNA) where: Base-Base interactions energy: -1167.260 where: short stacking energy: -453.418 Base-Backbone interact. energy: -2.640 local terms energy: -488.504094 where: bonds (distance) C4'-P energy: -75.605 bonds (distance) P-C4' energy: -106.115 flat angles C4'-P-C4' energy: -106.812 flat angles P-C4'-P energy: -75.977 tors. eta vs tors. theta energy: -123.995 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 823 Temperature: 1.100000 Total energy: -1556.760251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.760251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.021223 (E_RNA) where: Base-Base interactions energy: -1084.151 where: short stacking energy: -456.004 Base-Backbone interact. energy: 0.513 local terms energy: -477.383523 where: bonds (distance) C4'-P energy: -76.631 bonds (distance) P-C4' energy: -88.897 flat angles C4'-P-C4' energy: -111.185 flat angles P-C4'-P energy: -68.950 tors. eta vs tors. theta energy: -131.721 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 823 Temperature: 1.150000 Total energy: -1503.971410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.971410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.707999 (E_RNA) where: Base-Base interactions energy: -1022.407 where: short stacking energy: -420.516 Base-Backbone interact. energy: -0.939 local terms energy: -483.362227 where: bonds (distance) C4'-P energy: -74.395 bonds (distance) P-C4' energy: -93.341 flat angles C4'-P-C4' energy: -118.583 flat angles P-C4'-P energy: -65.607 tors. eta vs tors. theta energy: -131.435 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 823 Temperature: 1.200000 Total energy: -1484.281015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.281015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.560886 (E_RNA) where: Base-Base interactions energy: -1026.912 where: short stacking energy: -425.164 Base-Backbone interact. energy: 7.718 local terms energy: -466.366697 where: bonds (distance) C4'-P energy: -100.396 bonds (distance) P-C4' energy: -79.896 flat angles C4'-P-C4' energy: -102.649 flat angles P-C4'-P energy: -67.917 tors. eta vs tors. theta energy: -115.509 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 823 Temperature: 1.250000 Total energy: -1387.187092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.187092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.235294 (E_RNA) where: Base-Base interactions energy: -967.550 where: short stacking energy: -368.754 Base-Backbone interact. energy: -4.025 local terms energy: -418.660619 where: bonds (distance) C4'-P energy: -86.567 bonds (distance) P-C4' energy: -84.748 flat angles C4'-P-C4' energy: -97.170 flat angles P-C4'-P energy: -54.257 tors. eta vs tors. theta energy: -95.918 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 823 Temperature: 1.300000 Total energy: -1348.027739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.027739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.480657 (E_RNA) where: Base-Base interactions energy: -933.266 where: short stacking energy: -357.075 Base-Backbone interact. energy: 0.642 local terms energy: -418.856324 where: bonds (distance) C4'-P energy: -69.217 bonds (distance) P-C4' energy: -86.180 flat angles C4'-P-C4' energy: -93.104 flat angles P-C4'-P energy: -62.310 tors. eta vs tors. theta energy: -108.045 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 823 Temperature: 1.350000 Total energy: -1161.317919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.317919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.407756 (E_RNA) where: Base-Base interactions energy: -812.680 where: short stacking energy: -323.112 Base-Backbone interact. energy: -0.433 local terms energy: -361.295359 where: bonds (distance) C4'-P energy: -75.443 bonds (distance) P-C4' energy: -79.547 flat angles C4'-P-C4' energy: -83.484 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -76.030 Dist. restrs. and SS energy: 13.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 824 Temperature: 0.900000 Total energy: -1910.636289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.636289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.879316 (E_RNA) where: Base-Base interactions energy: -1307.254 where: short stacking energy: -573.626 Base-Backbone interact. energy: 1.691 local terms energy: -611.316216 where: bonds (distance) C4'-P energy: -118.664 bonds (distance) P-C4' energy: -107.483 flat angles C4'-P-C4' energy: -120.539 flat angles P-C4'-P energy: -84.996 tors. eta vs tors. theta energy: -179.634 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 824 Temperature: 0.950000 Total energy: -1820.382414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.382414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.579322 (E_RNA) where: Base-Base interactions energy: -1278.192 where: short stacking energy: -524.800 Base-Backbone interact. energy: -2.209 local terms energy: -541.178542 where: bonds (distance) C4'-P energy: -98.775 bonds (distance) P-C4' energy: -91.784 flat angles C4'-P-C4' energy: -118.096 flat angles P-C4'-P energy: -89.578 tors. eta vs tors. theta energy: -142.945 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 824 Temperature: 1.000000 Total energy: -1784.943947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.943947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.443706 (E_RNA) where: Base-Base interactions energy: -1238.832 where: short stacking energy: -521.787 Base-Backbone interact. energy: -2.607 local terms energy: -545.004344 where: bonds (distance) C4'-P energy: -106.491 bonds (distance) P-C4' energy: -91.411 flat angles C4'-P-C4' energy: -116.852 flat angles P-C4'-P energy: -68.448 tors. eta vs tors. theta energy: -161.803 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 824 Temperature: 1.050000 Total energy: -1673.034150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.034150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.611021 (E_RNA) where: Base-Base interactions energy: -1168.289 where: short stacking energy: -499.970 Base-Backbone interact. energy: -1.218 local terms energy: -505.103343 where: bonds (distance) C4'-P energy: -101.485 bonds (distance) P-C4' energy: -95.237 flat angles C4'-P-C4' energy: -106.175 flat angles P-C4'-P energy: -62.807 tors. eta vs tors. theta energy: -139.399 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 824 Temperature: 1.100000 Total energy: -1611.144651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.144651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.027583 (E_RNA) where: Base-Base interactions energy: -1138.712 where: short stacking energy: -468.103 Base-Backbone interact. energy: -1.292 local terms energy: -476.023384 where: bonds (distance) C4'-P energy: -88.497 bonds (distance) P-C4' energy: -88.410 flat angles C4'-P-C4' energy: -97.505 flat angles P-C4'-P energy: -68.995 tors. eta vs tors. theta energy: -132.616 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 824 Temperature: 1.150000 Total energy: -1535.243011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.243011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.178186 (E_RNA) where: Base-Base interactions energy: -1060.893 where: short stacking energy: -442.290 Base-Backbone interact. energy: 0.483 local terms energy: -478.767747 where: bonds (distance) C4'-P energy: -97.178 bonds (distance) P-C4' energy: -89.551 flat angles C4'-P-C4' energy: -114.393 flat angles P-C4'-P energy: -61.414 tors. eta vs tors. theta energy: -116.231 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 824 Temperature: 1.200000 Total energy: -1396.202486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.202486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.056757 (E_RNA) where: Base-Base interactions energy: -984.420 where: short stacking energy: -382.024 Base-Backbone interact. energy: -2.021 local terms energy: -413.615328 where: bonds (distance) C4'-P energy: -75.633 bonds (distance) P-C4' energy: -81.468 flat angles C4'-P-C4' energy: -81.763 flat angles P-C4'-P energy: -72.503 tors. eta vs tors. theta energy: -102.248 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 824 Temperature: 1.250000 Total energy: -1462.187030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.187030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.436823 (E_RNA) where: Base-Base interactions energy: -1001.068 where: short stacking energy: -404.221 Base-Backbone interact. energy: -4.531 local terms energy: -457.838130 where: bonds (distance) C4'-P energy: -87.844 bonds (distance) P-C4' energy: -85.300 flat angles C4'-P-C4' energy: -97.329 flat angles P-C4'-P energy: -69.883 tors. eta vs tors. theta energy: -117.483 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 824 Temperature: 1.300000 Total energy: -1276.442006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.442006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.752710 (E_RNA) where: Base-Base interactions energy: -906.335 where: short stacking energy: -353.286 Base-Backbone interact. energy: -0.606 local terms energy: -375.811800 where: bonds (distance) C4'-P energy: -85.913 bonds (distance) P-C4' energy: -69.480 flat angles C4'-P-C4' energy: -81.668 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -95.579 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 824 Temperature: 1.350000 Total energy: -1132.841459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.841459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.336409 (E_RNA) where: Base-Base interactions energy: -773.724 where: short stacking energy: -291.692 Base-Backbone interact. energy: 2.480 local terms energy: -372.091854 where: bonds (distance) C4'-P energy: -75.898 bonds (distance) P-C4' energy: -76.268 flat angles C4'-P-C4' energy: -92.815 flat angles P-C4'-P energy: -52.208 tors. eta vs tors. theta energy: -74.904 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 825 Temperature: 0.900000 Total energy: -1908.288859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.288859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.715961 (E_RNA) where: Base-Base interactions energy: -1306.565 where: short stacking energy: -560.900 Base-Backbone interact. energy: -3.910 local terms energy: -603.241149 where: bonds (distance) C4'-P energy: -104.533 bonds (distance) P-C4' energy: -105.880 flat angles C4'-P-C4' energy: -125.315 flat angles P-C4'-P energy: -91.831 tors. eta vs tors. theta energy: -175.682 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 825 Temperature: 0.950000 Total energy: -1812.717330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.717330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.823301 (E_RNA) where: Base-Base interactions energy: -1243.785 where: short stacking energy: -522.949 Base-Backbone interact. energy: -4.540 local terms energy: -565.498351 where: bonds (distance) C4'-P energy: -100.464 bonds (distance) P-C4' energy: -108.166 flat angles C4'-P-C4' energy: -124.506 flat angles P-C4'-P energy: -68.302 tors. eta vs tors. theta energy: -164.061 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 825 Temperature: 1.000000 Total energy: -1779.585083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.585083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.926352 (E_RNA) where: Base-Base interactions energy: -1230.623 where: short stacking energy: -498.192 Base-Backbone interact. energy: -4.273 local terms energy: -546.030474 where: bonds (distance) C4'-P energy: -106.367 bonds (distance) P-C4' energy: -98.743 flat angles C4'-P-C4' energy: -120.132 flat angles P-C4'-P energy: -74.420 tors. eta vs tors. theta energy: -146.368 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 825 Temperature: 1.050000 Total energy: -1672.485715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.485715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.906684 (E_RNA) where: Base-Base interactions energy: -1134.412 where: short stacking energy: -495.751 Base-Backbone interact. energy: -1.954 local terms energy: -538.540248 where: bonds (distance) C4'-P energy: -99.819 bonds (distance) P-C4' energy: -108.639 flat angles C4'-P-C4' energy: -116.778 flat angles P-C4'-P energy: -69.447 tors. eta vs tors. theta energy: -143.858 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 825 Temperature: 1.100000 Total energy: -1636.766661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.766661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.209346 (E_RNA) where: Base-Base interactions energy: -1130.077 where: short stacking energy: -467.555 Base-Backbone interact. energy: -0.454 local terms energy: -511.678082 where: bonds (distance) C4'-P energy: -104.360 bonds (distance) P-C4' energy: -106.000 flat angles C4'-P-C4' energy: -98.081 flat angles P-C4'-P energy: -66.124 tors. eta vs tors. theta energy: -137.113 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 825 Temperature: 1.150000 Total energy: -1535.044977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.044977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.878887 (E_RNA) where: Base-Base interactions energy: -1053.730 where: short stacking energy: -436.995 Base-Backbone interact. energy: -1.344 local terms energy: -482.805125 where: bonds (distance) C4'-P energy: -87.211 bonds (distance) P-C4' energy: -85.705 flat angles C4'-P-C4' energy: -102.446 flat angles P-C4'-P energy: -69.337 tors. eta vs tors. theta energy: -138.106 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 825 Temperature: 1.200000 Total energy: -1395.363912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.363912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.714804 (E_RNA) where: Base-Base interactions energy: -966.219 where: short stacking energy: -399.786 Base-Backbone interact. energy: 1.170 local terms energy: -433.666426 where: bonds (distance) C4'-P energy: -91.468 bonds (distance) P-C4' energy: -88.589 flat angles C4'-P-C4' energy: -89.256 flat angles P-C4'-P energy: -71.397 tors. eta vs tors. theta energy: -92.956 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 825 Temperature: 1.250000 Total energy: -1449.139138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.139138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.699341 (E_RNA) where: Base-Base interactions energy: -1002.218 where: short stacking energy: -434.410 Base-Backbone interact. energy: -1.919 local terms energy: -447.562594 where: bonds (distance) C4'-P energy: -74.672 bonds (distance) P-C4' energy: -79.266 flat angles C4'-P-C4' energy: -109.086 flat angles P-C4'-P energy: -58.885 tors. eta vs tors. theta energy: -125.654 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 825 Temperature: 1.300000 Total energy: -1281.106387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.106387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.151226 (E_RNA) where: Base-Base interactions energy: -910.200 where: short stacking energy: -344.576 Base-Backbone interact. energy: -2.559 local terms energy: -371.391878 where: bonds (distance) C4'-P energy: -81.021 bonds (distance) P-C4' energy: -77.381 flat angles C4'-P-C4' energy: -90.951 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -73.809 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 825 Temperature: 1.350000 Total energy: -1214.355238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.355238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.085471 (E_RNA) where: Base-Base interactions energy: -827.753 where: short stacking energy: -324.977 Base-Backbone interact. energy: 4.598 local terms energy: -398.931117 where: bonds (distance) C4'-P energy: -101.715 bonds (distance) P-C4' energy: -72.317 flat angles C4'-P-C4' energy: -99.534 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -73.416 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 826 Temperature: 0.900000 Total energy: -1914.636505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.636505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.218769 (E_RNA) where: Base-Base interactions energy: -1323.191 where: short stacking energy: -571.759 Base-Backbone interact. energy: -2.146 local terms energy: -595.881325 where: bonds (distance) C4'-P energy: -117.663 bonds (distance) P-C4' energy: -106.251 flat angles C4'-P-C4' energy: -117.227 flat angles P-C4'-P energy: -77.905 tors. eta vs tors. theta energy: -176.835 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 826 Temperature: 0.950000 Total energy: -1827.977169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.977169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.908196 (E_RNA) where: Base-Base interactions energy: -1257.288 where: short stacking energy: -546.173 Base-Backbone interact. energy: -2.488 local terms energy: -570.132011 where: bonds (distance) C4'-P energy: -104.077 bonds (distance) P-C4' energy: -106.072 flat angles C4'-P-C4' energy: -118.659 flat angles P-C4'-P energy: -69.386 tors. eta vs tors. theta energy: -171.938 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 826 Temperature: 1.000000 Total energy: -1761.002621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.002621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.521943 (E_RNA) where: Base-Base interactions energy: -1263.288 where: short stacking energy: -508.400 Base-Backbone interact. energy: -4.022 local terms energy: -495.211382 where: bonds (distance) C4'-P energy: -79.079 bonds (distance) P-C4' energy: -99.485 flat angles C4'-P-C4' energy: -110.813 flat angles P-C4'-P energy: -74.467 tors. eta vs tors. theta energy: -131.368 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 826 Temperature: 1.050000 Total energy: -1674.189705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.189705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.135256 (E_RNA) where: Base-Base interactions energy: -1159.909 where: short stacking energy: -488.144 Base-Backbone interact. energy: -0.604 local terms energy: -515.621625 where: bonds (distance) C4'-P energy: -104.877 bonds (distance) P-C4' energy: -97.496 flat angles C4'-P-C4' energy: -108.822 flat angles P-C4'-P energy: -74.087 tors. eta vs tors. theta energy: -130.340 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 826 Temperature: 1.100000 Total energy: -1591.677487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.677487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.369337 (E_RNA) where: Base-Base interactions energy: -1122.122 where: short stacking energy: -466.509 Base-Backbone interact. energy: 0.459 local terms energy: -477.706266 where: bonds (distance) C4'-P energy: -83.270 bonds (distance) P-C4' energy: -92.569 flat angles C4'-P-C4' energy: -101.093 flat angles P-C4'-P energy: -62.390 tors. eta vs tors. theta energy: -138.384 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 826 Temperature: 1.150000 Total energy: -1579.217456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.217456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.387531 (E_RNA) where: Base-Base interactions energy: -1085.110 where: short stacking energy: -459.007 Base-Backbone interact. energy: -1.690 local terms energy: -495.587017 where: bonds (distance) C4'-P energy: -101.747 bonds (distance) P-C4' energy: -93.656 flat angles C4'-P-C4' energy: -112.342 flat angles P-C4'-P energy: -55.173 tors. eta vs tors. theta energy: -132.670 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 826 Temperature: 1.200000 Total energy: -1493.514550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.514550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.507184 (E_RNA) where: Base-Base interactions energy: -1027.013 where: short stacking energy: -420.254 Base-Backbone interact. energy: -2.056 local terms energy: -466.438435 where: bonds (distance) C4'-P energy: -83.368 bonds (distance) P-C4' energy: -101.398 flat angles C4'-P-C4' energy: -106.798 flat angles P-C4'-P energy: -61.524 tors. eta vs tors. theta energy: -113.350 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 826 Temperature: 1.250000 Total energy: -1345.322929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.322929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.737852 (E_RNA) where: Base-Base interactions energy: -940.078 where: short stacking energy: -363.644 Base-Backbone interact. energy: -1.462 local terms energy: -408.197889 where: bonds (distance) C4'-P energy: -83.388 bonds (distance) P-C4' energy: -95.735 flat angles C4'-P-C4' energy: -83.116 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -100.545 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 826 Temperature: 1.300000 Total energy: -1306.096085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.096085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.436594 (E_RNA) where: Base-Base interactions energy: -911.511 where: short stacking energy: -351.710 Base-Backbone interact. energy: -2.982 local terms energy: -393.943618 where: bonds (distance) C4'-P energy: -84.206 bonds (distance) P-C4' energy: -83.365 flat angles C4'-P-C4' energy: -79.395 flat angles P-C4'-P energy: -65.790 tors. eta vs tors. theta energy: -81.188 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 826 Temperature: 1.350000 Total energy: -1178.565909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.565909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.795602 (E_RNA) where: Base-Base interactions energy: -815.206 where: short stacking energy: -322.194 Base-Backbone interact. energy: -1.176 local terms energy: -370.413705 where: bonds (distance) C4'-P energy: -73.177 bonds (distance) P-C4' energy: -87.649 flat angles C4'-P-C4' energy: -82.341 flat angles P-C4'-P energy: -52.332 tors. eta vs tors. theta energy: -74.915 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 827 Temperature: 0.900000 Total energy: -1887.767665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.767665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.731666 (E_RNA) where: Base-Base interactions energy: -1320.304 where: short stacking energy: -557.664 Base-Backbone interact. energy: -1.563 local terms energy: -572.864748 where: bonds (distance) C4'-P energy: -90.564 bonds (distance) P-C4' energy: -103.057 flat angles C4'-P-C4' energy: -124.375 flat angles P-C4'-P energy: -88.056 tors. eta vs tors. theta energy: -166.813 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 827 Temperature: 0.950000 Total energy: -1806.497927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.497927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.141340 (E_RNA) where: Base-Base interactions energy: -1227.027 where: short stacking energy: -524.987 Base-Backbone interact. energy: -3.196 local terms energy: -577.918082 where: bonds (distance) C4'-P energy: -100.504 bonds (distance) P-C4' energy: -105.244 flat angles C4'-P-C4' energy: -121.752 flat angles P-C4'-P energy: -86.546 tors. eta vs tors. theta energy: -163.872 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 827 Temperature: 1.000000 Total energy: -1777.267944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.267944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.382581 (E_RNA) where: Base-Base interactions energy: -1245.852 where: short stacking energy: -507.748 Base-Backbone interact. energy: -4.651 local terms energy: -527.879672 where: bonds (distance) C4'-P energy: -92.436 bonds (distance) P-C4' energy: -101.788 flat angles C4'-P-C4' energy: -115.324 flat angles P-C4'-P energy: -78.598 tors. eta vs tors. theta energy: -139.733 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 827 Temperature: 1.050000 Total energy: -1669.495814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.495814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.984899 (E_RNA) where: Base-Base interactions energy: -1156.995 where: short stacking energy: -475.286 Base-Backbone interact. energy: -1.495 local terms energy: -512.493979 where: bonds (distance) C4'-P energy: -92.223 bonds (distance) P-C4' energy: -105.604 flat angles C4'-P-C4' energy: -110.655 flat angles P-C4'-P energy: -73.277 tors. eta vs tors. theta energy: -130.735 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 827 Temperature: 1.100000 Total energy: -1609.635665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.635665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.328674 (E_RNA) where: Base-Base interactions energy: -1135.271 where: short stacking energy: -463.941 Base-Backbone interact. energy: -4.045 local terms energy: -482.012306 where: bonds (distance) C4'-P energy: -88.983 bonds (distance) P-C4' energy: -88.122 flat angles C4'-P-C4' energy: -110.729 flat angles P-C4'-P energy: -68.112 tors. eta vs tors. theta energy: -126.066 Dist. restrs. and SS energy: 11.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 827 Temperature: 1.150000 Total energy: -1527.445081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.445081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.015812 (E_RNA) where: Base-Base interactions energy: -1049.503 where: short stacking energy: -428.458 Base-Backbone interact. energy: -1.839 local terms energy: -477.673713 where: bonds (distance) C4'-P energy: -85.421 bonds (distance) P-C4' energy: -92.482 flat angles C4'-P-C4' energy: -99.161 flat angles P-C4'-P energy: -71.422 tors. eta vs tors. theta energy: -129.187 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 827 Temperature: 1.200000 Total energy: -1457.141925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.141925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.177735 (E_RNA) where: Base-Base interactions energy: -1008.225 where: short stacking energy: -402.193 Base-Backbone interact. energy: 3.177 local terms energy: -454.129870 where: bonds (distance) C4'-P energy: -85.381 bonds (distance) P-C4' energy: -98.119 flat angles C4'-P-C4' energy: -97.481 flat angles P-C4'-P energy: -66.403 tors. eta vs tors. theta energy: -106.745 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 827 Temperature: 1.250000 Total energy: -1341.803426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.803426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.710135 (E_RNA) where: Base-Base interactions energy: -913.134 where: short stacking energy: -385.434 Base-Backbone interact. energy: -0.192 local terms energy: -431.383672 where: bonds (distance) C4'-P energy: -97.893 bonds (distance) P-C4' energy: -89.515 flat angles C4'-P-C4' energy: -91.137 flat angles P-C4'-P energy: -64.678 tors. eta vs tors. theta energy: -88.160 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 827 Temperature: 1.300000 Total energy: -1347.842964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.842964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.618702 (E_RNA) where: Base-Base interactions energy: -938.209 where: short stacking energy: -378.960 Base-Backbone interact. energy: -2.131 local terms energy: -412.278395 where: bonds (distance) C4'-P energy: -78.043 bonds (distance) P-C4' energy: -73.918 flat angles C4'-P-C4' energy: -97.864 flat angles P-C4'-P energy: -66.480 tors. eta vs tors. theta energy: -95.974 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 827 Temperature: 1.350000 Total energy: -1162.689556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.689556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.186480 (E_RNA) where: Base-Base interactions energy: -835.688 where: short stacking energy: -325.740 Base-Backbone interact. energy: 5.559 local terms energy: -343.058065 where: bonds (distance) C4'-P energy: -72.612 bonds (distance) P-C4' energy: -84.620 flat angles C4'-P-C4' energy: -85.074 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: 10.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 828 Temperature: 0.900000 Total energy: -1927.391746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.391746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.912020 (E_RNA) where: Base-Base interactions energy: -1346.901 where: short stacking energy: -580.632 Base-Backbone interact. energy: -2.364 local terms energy: -584.647211 where: bonds (distance) C4'-P energy: -102.834 bonds (distance) P-C4' energy: -108.932 flat angles C4'-P-C4' energy: -118.981 flat angles P-C4'-P energy: -82.330 tors. eta vs tors. theta energy: -171.569 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 828 Temperature: 0.950000 Total energy: -1799.898059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.898059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.140719 (E_RNA) where: Base-Base interactions energy: -1220.944 where: short stacking energy: -534.364 Base-Backbone interact. energy: -2.240 local terms energy: -577.957252 where: bonds (distance) C4'-P energy: -109.632 bonds (distance) P-C4' energy: -105.531 flat angles C4'-P-C4' energy: -111.613 flat angles P-C4'-P energy: -91.865 tors. eta vs tors. theta energy: -159.317 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 828 Temperature: 1.000000 Total energy: -1712.272759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.272759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.503353 (E_RNA) where: Base-Base interactions energy: -1210.317 where: short stacking energy: -493.969 Base-Backbone interact. energy: -1.660 local terms energy: -502.526359 where: bonds (distance) C4'-P energy: -82.245 bonds (distance) P-C4' energy: -100.328 flat angles C4'-P-C4' energy: -110.058 flat angles P-C4'-P energy: -71.543 tors. eta vs tors. theta energy: -138.352 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 828 Temperature: 1.050000 Total energy: -1686.996527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.996527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.551619 (E_RNA) where: Base-Base interactions energy: -1181.007 where: short stacking energy: -474.359 Base-Backbone interact. energy: -0.633 local terms energy: -506.911769 where: bonds (distance) C4'-P energy: -97.970 bonds (distance) P-C4' energy: -85.477 flat angles C4'-P-C4' energy: -110.857 flat angles P-C4'-P energy: -74.671 tors. eta vs tors. theta energy: -137.937 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 828 Temperature: 1.100000 Total energy: -1550.410586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.410586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.897792 (E_RNA) where: Base-Base interactions energy: -1059.159 where: short stacking energy: -443.215 Base-Backbone interact. energy: 0.267 local terms energy: -494.005652 where: bonds (distance) C4'-P energy: -103.524 bonds (distance) P-C4' energy: -84.752 flat angles C4'-P-C4' energy: -114.378 flat angles P-C4'-P energy: -62.979 tors. eta vs tors. theta energy: -128.373 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 828 Temperature: 1.150000 Total energy: -1564.484703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.484703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.793605 (E_RNA) where: Base-Base interactions energy: -1092.466 where: short stacking energy: -454.453 Base-Backbone interact. energy: -0.073 local terms energy: -487.255504 where: bonds (distance) C4'-P energy: -96.128 bonds (distance) P-C4' energy: -85.414 flat angles C4'-P-C4' energy: -106.590 flat angles P-C4'-P energy: -76.552 tors. eta vs tors. theta energy: -122.571 Dist. restrs. and SS energy: 15.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 828 Temperature: 1.200000 Total energy: -1488.587015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.587015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.846714 (E_RNA) where: Base-Base interactions energy: -1050.732 where: short stacking energy: -430.429 Base-Backbone interact. energy: -2.526 local terms energy: -437.588445 where: bonds (distance) C4'-P energy: -79.418 bonds (distance) P-C4' energy: -89.340 flat angles C4'-P-C4' energy: -93.091 flat angles P-C4'-P energy: -61.047 tors. eta vs tors. theta energy: -114.693 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 828 Temperature: 1.250000 Total energy: -1426.983188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.983188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.833883 (E_RNA) where: Base-Base interactions energy: -1008.320 where: short stacking energy: -408.619 Base-Backbone interact. energy: 2.926 local terms energy: -423.439730 where: bonds (distance) C4'-P energy: -79.903 bonds (distance) P-C4' energy: -89.589 flat angles C4'-P-C4' energy: -94.512 flat angles P-C4'-P energy: -58.459 tors. eta vs tors. theta energy: -100.977 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 828 Temperature: 1.300000 Total energy: -1384.368979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.368979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.660460 (E_RNA) where: Base-Base interactions energy: -964.398 where: short stacking energy: -379.002 Base-Backbone interact. energy: 0.776 local terms energy: -424.038691 where: bonds (distance) C4'-P energy: -84.961 bonds (distance) P-C4' energy: -88.269 flat angles C4'-P-C4' energy: -95.148 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -105.187 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 828 Temperature: 1.350000 Total energy: -1186.171788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.171788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.159265 (E_RNA) where: Base-Base interactions energy: -807.928 where: short stacking energy: -330.392 Base-Backbone interact. energy: 1.985 local terms energy: -393.216647 where: bonds (distance) C4'-P energy: -70.322 bonds (distance) P-C4' energy: -91.953 flat angles C4'-P-C4' energy: -83.156 flat angles P-C4'-P energy: -48.239 tors. eta vs tors. theta energy: -99.546 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 829 Temperature: 0.900000 Total energy: -1919.944371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.944371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.349605 (E_RNA) where: Base-Base interactions energy: -1336.827 where: short stacking energy: -568.311 Base-Backbone interact. energy: -1.701 local terms energy: -587.821497 where: bonds (distance) C4'-P energy: -109.942 bonds (distance) P-C4' energy: -109.388 flat angles C4'-P-C4' energy: -110.676 flat angles P-C4'-P energy: -88.397 tors. eta vs tors. theta energy: -169.418 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 829 Temperature: 0.950000 Total energy: -1797.054301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.054301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.223649 (E_RNA) where: Base-Base interactions energy: -1231.478 where: short stacking energy: -551.217 Base-Backbone interact. energy: -2.689 local terms energy: -564.057045 where: bonds (distance) C4'-P energy: -100.472 bonds (distance) P-C4' energy: -106.988 flat angles C4'-P-C4' energy: -115.722 flat angles P-C4'-P energy: -74.811 tors. eta vs tors. theta energy: -166.065 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 829 Temperature: 1.000000 Total energy: -1750.902037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.902037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.247082 (E_RNA) where: Base-Base interactions energy: -1222.575 where: short stacking energy: -513.865 Base-Backbone interact. energy: -0.993 local terms energy: -529.678529 where: bonds (distance) C4'-P energy: -94.325 bonds (distance) P-C4' energy: -100.723 flat angles C4'-P-C4' energy: -110.211 flat angles P-C4'-P energy: -84.946 tors. eta vs tors. theta energy: -139.474 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 829 Temperature: 1.050000 Total energy: -1747.116223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.116223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.717045 (E_RNA) where: Base-Base interactions energy: -1221.585 where: short stacking energy: -507.625 Base-Backbone interact. energy: -4.271 local terms energy: -523.861318 where: bonds (distance) C4'-P energy: -89.524 bonds (distance) P-C4' energy: -91.828 flat angles C4'-P-C4' energy: -120.782 flat angles P-C4'-P energy: -77.642 tors. eta vs tors. theta energy: -144.085 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 829 Temperature: 1.100000 Total energy: -1607.087247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.087247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.415184 (E_RNA) where: Base-Base interactions energy: -1091.779 where: short stacking energy: -441.439 Base-Backbone interact. energy: -1.993 local terms energy: -514.644026 where: bonds (distance) C4'-P energy: -91.982 bonds (distance) P-C4' energy: -103.408 flat angles C4'-P-C4' energy: -106.827 flat angles P-C4'-P energy: -84.600 tors. eta vs tors. theta energy: -127.827 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 829 Temperature: 1.150000 Total energy: -1567.503607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.503607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.515581 (E_RNA) where: Base-Base interactions energy: -1104.577 where: short stacking energy: -440.953 Base-Backbone interact. energy: -2.071 local terms energy: -473.866818 where: bonds (distance) C4'-P energy: -88.194 bonds (distance) P-C4' energy: -80.924 flat angles C4'-P-C4' energy: -98.878 flat angles P-C4'-P energy: -76.018 tors. eta vs tors. theta energy: -129.853 Dist. restrs. and SS energy: 13.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 829 Temperature: 1.200000 Total energy: -1478.188407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.188407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.198498 (E_RNA) where: Base-Base interactions energy: -1020.794 where: short stacking energy: -414.929 Base-Backbone interact. energy: 3.583 local terms energy: -462.986797 where: bonds (distance) C4'-P energy: -84.626 bonds (distance) P-C4' energy: -83.885 flat angles C4'-P-C4' energy: -96.851 flat angles P-C4'-P energy: -67.876 tors. eta vs tors. theta energy: -129.750 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 829 Temperature: 1.250000 Total energy: -1427.829185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.829185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.411282 (E_RNA) where: Base-Base interactions energy: -968.949 where: short stacking energy: -409.132 Base-Backbone interact. energy: 2.880 local terms energy: -463.342829 where: bonds (distance) C4'-P energy: -93.611 bonds (distance) P-C4' energy: -83.437 flat angles C4'-P-C4' energy: -103.526 flat angles P-C4'-P energy: -68.093 tors. eta vs tors. theta energy: -114.675 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 829 Temperature: 1.300000 Total energy: -1382.239609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.239609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.949721 (E_RNA) where: Base-Base interactions energy: -997.801 where: short stacking energy: -383.690 Base-Backbone interact. energy: -1.928 local terms energy: -385.220692 where: bonds (distance) C4'-P energy: -80.761 bonds (distance) P-C4' energy: -69.476 flat angles C4'-P-C4' energy: -87.578 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -90.627 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 829 Temperature: 1.350000 Total energy: -1190.388746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.388746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.243157 (E_RNA) where: Base-Base interactions energy: -818.480 where: short stacking energy: -311.174 Base-Backbone interact. energy: 8.744 local terms energy: -386.506761 where: bonds (distance) C4'-P energy: -72.173 bonds (distance) P-C4' energy: -98.745 flat angles C4'-P-C4' energy: -84.160 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -78.466 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 830 Temperature: 0.900000 Total energy: -1920.519181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.519181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.257724 (E_RNA) where: Base-Base interactions energy: -1347.400 where: short stacking energy: -584.146 Base-Backbone interact. energy: -1.222 local terms energy: -578.635069 where: bonds (distance) C4'-P energy: -99.578 bonds (distance) P-C4' energy: -108.147 flat angles C4'-P-C4' energy: -115.885 flat angles P-C4'-P energy: -82.698 tors. eta vs tors. theta energy: -172.327 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 830 Temperature: 0.950000 Total energy: -1809.507337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.507337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.508878 (E_RNA) where: Base-Base interactions energy: -1237.751 where: short stacking energy: -543.766 Base-Backbone interact. energy: -1.015 local terms energy: -572.743372 where: bonds (distance) C4'-P energy: -94.055 bonds (distance) P-C4' energy: -98.648 flat angles C4'-P-C4' energy: -124.428 flat angles P-C4'-P energy: -90.543 tors. eta vs tors. theta energy: -165.069 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 830 Temperature: 1.000000 Total energy: -1777.471461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.471461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.523390 (E_RNA) where: Base-Base interactions energy: -1236.546 where: short stacking energy: -504.942 Base-Backbone interact. energy: -3.118 local terms energy: -538.859373 where: bonds (distance) C4'-P energy: -102.812 bonds (distance) P-C4' energy: -98.140 flat angles C4'-P-C4' energy: -101.847 flat angles P-C4'-P energy: -82.239 tors. eta vs tors. theta energy: -153.821 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 830 Temperature: 1.050000 Total energy: -1697.147581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.147581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.326888 (E_RNA) where: Base-Base interactions energy: -1223.113 where: short stacking energy: -488.878 Base-Backbone interact. energy: -0.761 local terms energy: -474.452940 where: bonds (distance) C4'-P energy: -79.394 bonds (distance) P-C4' energy: -84.542 flat angles C4'-P-C4' energy: -108.928 flat angles P-C4'-P energy: -64.253 tors. eta vs tors. theta energy: -137.337 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 830 Temperature: 1.100000 Total energy: -1577.055911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.055911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.471051 (E_RNA) where: Base-Base interactions energy: -1121.937 where: short stacking energy: -462.743 Base-Backbone interact. energy: 1.656 local terms energy: -469.190285 where: bonds (distance) C4'-P energy: -97.626 bonds (distance) P-C4' energy: -96.906 flat angles C4'-P-C4' energy: -93.270 flat angles P-C4'-P energy: -55.227 tors. eta vs tors. theta energy: -126.162 Dist. restrs. and SS energy: 12.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 830 Temperature: 1.150000 Total energy: -1538.385513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.385513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.802980 (E_RNA) where: Base-Base interactions energy: -1046.147 where: short stacking energy: -438.218 Base-Backbone interact. energy: -1.426 local terms energy: -494.230130 where: bonds (distance) C4'-P energy: -98.911 bonds (distance) P-C4' energy: -87.983 flat angles C4'-P-C4' energy: -108.253 flat angles P-C4'-P energy: -66.177 tors. eta vs tors. theta energy: -132.906 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 830 Temperature: 1.200000 Total energy: -1436.375972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.375972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.426355 (E_RNA) where: Base-Base interactions energy: -1030.083 where: short stacking energy: -420.864 Base-Backbone interact. energy: 3.945 local terms energy: -414.288538 where: bonds (distance) C4'-P energy: -80.910 bonds (distance) P-C4' energy: -67.154 flat angles C4'-P-C4' energy: -100.307 flat angles P-C4'-P energy: -57.853 tors. eta vs tors. theta energy: -108.064 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 830 Temperature: 1.250000 Total energy: -1388.425270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.425270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.853629 (E_RNA) where: Base-Base interactions energy: -966.105 where: short stacking energy: -375.137 Base-Backbone interact. energy: -0.981 local terms energy: -424.767340 where: bonds (distance) C4'-P energy: -78.671 bonds (distance) P-C4' energy: -98.444 flat angles C4'-P-C4' energy: -100.592 flat angles P-C4'-P energy: -51.171 tors. eta vs tors. theta energy: -95.890 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 830 Temperature: 1.300000 Total energy: -1353.202669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.202669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.375115 (E_RNA) where: Base-Base interactions energy: -938.442 where: short stacking energy: -367.112 Base-Backbone interact. energy: -1.153 local terms energy: -416.779879 where: bonds (distance) C4'-P energy: -86.616 bonds (distance) P-C4' energy: -87.598 flat angles C4'-P-C4' energy: -101.883 flat angles P-C4'-P energy: -57.863 tors. eta vs tors. theta energy: -82.821 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 830 Temperature: 1.350000 Total energy: -1181.889729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.889729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.081334 (E_RNA) where: Base-Base interactions energy: -821.278 where: short stacking energy: -318.499 Base-Backbone interact. energy: 4.417 local terms energy: -375.221172 where: bonds (distance) C4'-P energy: -81.875 bonds (distance) P-C4' energy: -83.103 flat angles C4'-P-C4' energy: -84.167 flat angles P-C4'-P energy: -51.862 tors. eta vs tors. theta energy: -74.215 Dist. restrs. and SS energy: 10.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 831 Temperature: 0.900000 Total energy: -1918.820701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.820701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.679629 (E_RNA) where: Base-Base interactions energy: -1350.196 where: short stacking energy: -591.208 Base-Backbone interact. energy: 1.216 local terms energy: -576.699076 where: bonds (distance) C4'-P energy: -106.960 bonds (distance) P-C4' energy: -109.406 flat angles C4'-P-C4' energy: -115.766 flat angles P-C4'-P energy: -77.511 tors. eta vs tors. theta energy: -167.056 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 831 Temperature: 0.950000 Total energy: -1822.924898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.924898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.441419 (E_RNA) where: Base-Base interactions energy: -1264.191 where: short stacking energy: -555.268 Base-Backbone interact. energy: -1.843 local terms energy: -558.406906 where: bonds (distance) C4'-P energy: -100.451 bonds (distance) P-C4' energy: -95.827 flat angles C4'-P-C4' energy: -114.106 flat angles P-C4'-P energy: -77.739 tors. eta vs tors. theta energy: -170.284 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 831 Temperature: 1.000000 Total energy: -1789.405809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.405809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.737038 (E_RNA) where: Base-Base interactions energy: -1233.257 where: short stacking energy: -510.512 Base-Backbone interact. energy: -3.444 local terms energy: -554.035697 where: bonds (distance) C4'-P energy: -103.794 bonds (distance) P-C4' energy: -94.462 flat angles C4'-P-C4' energy: -120.041 flat angles P-C4'-P energy: -76.252 tors. eta vs tors. theta energy: -159.486 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 831 Temperature: 1.050000 Total energy: -1666.694131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.694131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.064131 (E_RNA) where: Base-Base interactions energy: -1178.484 where: short stacking energy: -467.545 Base-Backbone interact. energy: -2.611 local terms energy: -486.969322 where: bonds (distance) C4'-P energy: -82.777 bonds (distance) P-C4' energy: -103.986 flat angles C4'-P-C4' energy: -102.701 flat angles P-C4'-P energy: -67.436 tors. eta vs tors. theta energy: -130.069 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 831 Temperature: 1.100000 Total energy: -1606.694223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.694223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.840411 (E_RNA) where: Base-Base interactions energy: -1137.750 where: short stacking energy: -454.710 Base-Backbone interact. energy: -2.155 local terms energy: -477.934510 where: bonds (distance) C4'-P energy: -96.531 bonds (distance) P-C4' energy: -74.361 flat angles C4'-P-C4' energy: -97.123 flat angles P-C4'-P energy: -71.656 tors. eta vs tors. theta energy: -138.263 Dist. restrs. and SS energy: 11.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 831 Temperature: 1.150000 Total energy: -1541.483722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.483722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.202346 (E_RNA) where: Base-Base interactions energy: -1067.211 where: short stacking energy: -437.085 Base-Backbone interact. energy: -0.011 local terms energy: -475.980119 where: bonds (distance) C4'-P energy: -88.868 bonds (distance) P-C4' energy: -78.152 flat angles C4'-P-C4' energy: -109.637 flat angles P-C4'-P energy: -74.703 tors. eta vs tors. theta energy: -124.620 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 831 Temperature: 1.200000 Total energy: -1484.111641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.111641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.769968 (E_RNA) where: Base-Base interactions energy: -1053.065 where: short stacking energy: -416.497 Base-Backbone interact. energy: -4.244 local terms energy: -430.461532 where: bonds (distance) C4'-P energy: -78.268 bonds (distance) P-C4' energy: -88.415 flat angles C4'-P-C4' energy: -94.829 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -118.012 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 831 Temperature: 1.250000 Total energy: -1379.185518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.185518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.738213 (E_RNA) where: Base-Base interactions energy: -957.780 where: short stacking energy: -388.148 Base-Backbone interact. energy: -0.997 local terms energy: -423.960293 where: bonds (distance) C4'-P energy: -81.633 bonds (distance) P-C4' energy: -86.381 flat angles C4'-P-C4' energy: -91.625 flat angles P-C4'-P energy: -70.171 tors. eta vs tors. theta energy: -94.150 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 831 Temperature: 1.300000 Total energy: -1365.031459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.031459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.575255 (E_RNA) where: Base-Base interactions energy: -981.219 where: short stacking energy: -383.391 Base-Backbone interact. energy: 3.421 local terms energy: -389.777220 where: bonds (distance) C4'-P energy: -66.549 bonds (distance) P-C4' energy: -79.121 flat angles C4'-P-C4' energy: -89.610 flat angles P-C4'-P energy: -55.295 tors. eta vs tors. theta energy: -99.201 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 831 Temperature: 1.350000 Total energy: -1201.766886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.766886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.070133 (E_RNA) where: Base-Base interactions energy: -843.778 where: short stacking energy: -336.156 Base-Backbone interact. energy: -0.390 local terms energy: -365.902105 where: bonds (distance) C4'-P energy: -82.939 bonds (distance) P-C4' energy: -73.872 flat angles C4'-P-C4' energy: -78.484 flat angles P-C4'-P energy: -48.184 tors. eta vs tors. theta energy: -82.423 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 832 Temperature: 0.900000 Total energy: -1907.218734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.218734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.170270 (E_RNA) where: Base-Base interactions energy: -1321.518 where: short stacking energy: -586.015 Base-Backbone interact. energy: -0.456 local terms energy: -592.196882 where: bonds (distance) C4'-P energy: -100.097 bonds (distance) P-C4' energy: -113.930 flat angles C4'-P-C4' energy: -120.399 flat angles P-C4'-P energy: -84.735 tors. eta vs tors. theta energy: -173.036 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 832 Temperature: 0.950000 Total energy: -1842.797803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.797803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.367772 (E_RNA) where: Base-Base interactions energy: -1257.190 where: short stacking energy: -555.268 Base-Backbone interact. energy: -4.627 local terms energy: -582.550850 where: bonds (distance) C4'-P energy: -101.526 bonds (distance) P-C4' energy: -112.336 flat angles C4'-P-C4' energy: -110.195 flat angles P-C4'-P energy: -83.348 tors. eta vs tors. theta energy: -175.144 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 832 Temperature: 1.000000 Total energy: -1797.316200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.316200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.113040 (E_RNA) where: Base-Base interactions energy: -1233.561 where: short stacking energy: -539.437 Base-Backbone interact. energy: -1.954 local terms energy: -562.597876 where: bonds (distance) C4'-P energy: -90.581 bonds (distance) P-C4' energy: -98.729 flat angles C4'-P-C4' energy: -124.870 flat angles P-C4'-P energy: -84.717 tors. eta vs tors. theta energy: -163.701 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 832 Temperature: 1.050000 Total energy: -1677.277115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.277115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.615800 (E_RNA) where: Base-Base interactions energy: -1189.269 where: short stacking energy: -487.572 Base-Backbone interact. energy: -3.754 local terms energy: -485.592536 where: bonds (distance) C4'-P energy: -84.720 bonds (distance) P-C4' energy: -94.755 flat angles C4'-P-C4' energy: -112.322 flat angles P-C4'-P energy: -58.184 tors. eta vs tors. theta energy: -135.611 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 832 Temperature: 1.100000 Total energy: -1612.245355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.245355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.958576 (E_RNA) where: Base-Base interactions energy: -1142.765 where: short stacking energy: -472.597 Base-Backbone interact. energy: 3.082 local terms energy: -482.275579 where: bonds (distance) C4'-P energy: -93.683 bonds (distance) P-C4' energy: -99.201 flat angles C4'-P-C4' energy: -102.244 flat angles P-C4'-P energy: -56.236 tors. eta vs tors. theta energy: -130.911 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 832 Temperature: 1.150000 Total energy: -1545.992255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.992255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.353058 (E_RNA) where: Base-Base interactions energy: -1090.855 where: short stacking energy: -429.326 Base-Backbone interact. energy: -2.774 local terms energy: -455.724010 where: bonds (distance) C4'-P energy: -96.345 bonds (distance) P-C4' energy: -80.576 flat angles C4'-P-C4' energy: -96.084 flat angles P-C4'-P energy: -60.347 tors. eta vs tors. theta energy: -122.372 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 832 Temperature: 1.200000 Total energy: -1515.663769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.663769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.801315 (E_RNA) where: Base-Base interactions energy: -1059.137 where: short stacking energy: -438.240 Base-Backbone interact. energy: 1.664 local terms energy: -461.328360 where: bonds (distance) C4'-P energy: -75.264 bonds (distance) P-C4' energy: -88.088 flat angles C4'-P-C4' energy: -97.096 flat angles P-C4'-P energy: -60.138 tors. eta vs tors. theta energy: -140.743 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 832 Temperature: 1.250000 Total energy: -1337.581264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.581264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.428965 (E_RNA) where: Base-Base interactions energy: -940.317 where: short stacking energy: -375.871 Base-Backbone interact. energy: 3.678 local terms energy: -406.790484 where: bonds (distance) C4'-P energy: -69.619 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -107.561 flat angles P-C4'-P energy: -55.649 tors. eta vs tors. theta energy: -102.045 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 832 Temperature: 1.300000 Total energy: -1340.508926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.508926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.746116 (E_RNA) where: Base-Base interactions energy: -943.211 where: short stacking energy: -395.730 Base-Backbone interact. energy: 1.088 local terms energy: -403.622873 where: bonds (distance) C4'-P energy: -66.137 bonds (distance) P-C4' energy: -82.005 flat angles C4'-P-C4' energy: -94.558 flat angles P-C4'-P energy: -50.051 tors. eta vs tors. theta energy: -110.872 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 832 Temperature: 1.350000 Total energy: -1192.168015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.168015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.086114 (E_RNA) where: Base-Base interactions energy: -820.559 where: short stacking energy: -324.556 Base-Backbone interact. energy: 1.458 local terms energy: -385.985479 where: bonds (distance) C4'-P energy: -78.575 bonds (distance) P-C4' energy: -86.233 flat angles C4'-P-C4' energy: -68.603 flat angles P-C4'-P energy: -56.143 tors. eta vs tors. theta energy: -96.432 Dist. restrs. and SS energy: 12.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 833 Temperature: 0.900000 Total energy: -1888.611361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.611361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.305175 (E_RNA) where: Base-Base interactions energy: -1337.395 where: short stacking energy: -573.415 Base-Backbone interact. energy: -0.263 local terms energy: -557.646952 where: bonds (distance) C4'-P energy: -97.447 bonds (distance) P-C4' energy: -100.784 flat angles C4'-P-C4' energy: -121.812 flat angles P-C4'-P energy: -72.931 tors. eta vs tors. theta energy: -164.674 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 833 Temperature: 0.950000 Total energy: -1828.984222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.984222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.474820 (E_RNA) where: Base-Base interactions energy: -1266.817 where: short stacking energy: -545.589 Base-Backbone interact. energy: -2.073 local terms energy: -564.584868 where: bonds (distance) C4'-P energy: -93.432 bonds (distance) P-C4' energy: -99.794 flat angles C4'-P-C4' energy: -115.887 flat angles P-C4'-P energy: -84.863 tors. eta vs tors. theta energy: -170.610 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 833 Temperature: 1.000000 Total energy: -1773.105771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.105771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.221227 (E_RNA) where: Base-Base interactions energy: -1230.419 where: short stacking energy: -494.294 Base-Backbone interact. energy: 2.659 local terms energy: -547.461723 where: bonds (distance) C4'-P energy: -100.101 bonds (distance) P-C4' energy: -93.082 flat angles C4'-P-C4' energy: -123.186 flat angles P-C4'-P energy: -82.460 tors. eta vs tors. theta energy: -148.633 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 833 Temperature: 1.050000 Total energy: -1709.225935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.225935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.427774 (E_RNA) where: Base-Base interactions energy: -1188.660 where: short stacking energy: -484.334 Base-Backbone interact. energy: -1.864 local terms energy: -519.904621 where: bonds (distance) C4'-P energy: -84.772 bonds (distance) P-C4' energy: -113.977 flat angles C4'-P-C4' energy: -114.321 flat angles P-C4'-P energy: -75.893 tors. eta vs tors. theta energy: -130.941 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 833 Temperature: 1.100000 Total energy: -1660.681879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.681879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.728720 (E_RNA) where: Base-Base interactions energy: -1188.264 where: short stacking energy: -483.791 Base-Backbone interact. energy: -2.298 local terms energy: -481.167237 where: bonds (distance) C4'-P energy: -83.984 bonds (distance) P-C4' energy: -89.947 flat angles C4'-P-C4' energy: -109.968 flat angles P-C4'-P energy: -63.222 tors. eta vs tors. theta energy: -134.046 Dist. restrs. and SS energy: 11.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 833 Temperature: 1.150000 Total energy: -1565.112214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.112214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.300502 (E_RNA) where: Base-Base interactions energy: -1089.064 where: short stacking energy: -462.619 Base-Backbone interact. energy: -1.664 local terms energy: -476.572981 where: bonds (distance) C4'-P energy: -93.841 bonds (distance) P-C4' energy: -80.474 flat angles C4'-P-C4' energy: -106.715 flat angles P-C4'-P energy: -58.194 tors. eta vs tors. theta energy: -137.349 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 833 Temperature: 1.200000 Total energy: -1470.536312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.536312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.361594 (E_RNA) where: Base-Base interactions energy: -1002.625 where: short stacking energy: -387.192 Base-Backbone interact. energy: -2.579 local terms energy: -470.156811 where: bonds (distance) C4'-P energy: -88.824 bonds (distance) P-C4' energy: -100.621 flat angles C4'-P-C4' energy: -93.434 flat angles P-C4'-P energy: -61.375 tors. eta vs tors. theta energy: -125.903 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 833 Temperature: 1.250000 Total energy: -1386.629793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.629793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.953280 (E_RNA) where: Base-Base interactions energy: -969.420 where: short stacking energy: -395.142 Base-Backbone interact. energy: -3.778 local terms energy: -416.755056 where: bonds (distance) C4'-P energy: -78.488 bonds (distance) P-C4' energy: -79.700 flat angles C4'-P-C4' energy: -97.806 flat angles P-C4'-P energy: -71.630 tors. eta vs tors. theta energy: -89.132 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 833 Temperature: 1.300000 Total energy: -1316.372095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.372095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.312117 (E_RNA) where: Base-Base interactions energy: -906.525 where: short stacking energy: -367.002 Base-Backbone interact. energy: 1.872 local terms energy: -416.659433 where: bonds (distance) C4'-P energy: -92.630 bonds (distance) P-C4' energy: -86.248 flat angles C4'-P-C4' energy: -85.831 flat angles P-C4'-P energy: -65.604 tors. eta vs tors. theta energy: -86.348 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 833 Temperature: 1.350000 Total energy: -1193.666006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.666006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.902615 (E_RNA) where: Base-Base interactions energy: -838.363 where: short stacking energy: -301.718 Base-Backbone interact. energy: 2.113 local terms energy: -365.652640 where: bonds (distance) C4'-P energy: -77.463 bonds (distance) P-C4' energy: -88.219 flat angles C4'-P-C4' energy: -73.018 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -73.303 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 834 Temperature: 0.900000 Total energy: -1897.647863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.647863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.520406 (E_RNA) where: Base-Base interactions energy: -1329.464 where: short stacking energy: -567.065 Base-Backbone interact. energy: -2.087 local terms energy: -572.969043 where: bonds (distance) C4'-P energy: -100.280 bonds (distance) P-C4' energy: -101.133 flat angles C4'-P-C4' energy: -123.333 flat angles P-C4'-P energy: -79.756 tors. eta vs tors. theta energy: -168.467 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 834 Temperature: 0.950000 Total energy: -1828.404062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.404062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.757995 (E_RNA) where: Base-Base interactions energy: -1281.939 where: short stacking energy: -563.843 Base-Backbone interact. energy: -0.344 local terms energy: -548.474895 where: bonds (distance) C4'-P energy: -99.973 bonds (distance) P-C4' energy: -100.182 flat angles C4'-P-C4' energy: -110.399 flat angles P-C4'-P energy: -73.603 tors. eta vs tors. theta energy: -164.318 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 834 Temperature: 1.000000 Total energy: -1771.753214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.753214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.291683 (E_RNA) where: Base-Base interactions energy: -1242.239 where: short stacking energy: -507.699 Base-Backbone interact. energy: -5.162 local terms energy: -529.891285 where: bonds (distance) C4'-P energy: -97.476 bonds (distance) P-C4' energy: -112.583 flat angles C4'-P-C4' energy: -111.008 flat angles P-C4'-P energy: -61.226 tors. eta vs tors. theta energy: -147.598 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 834 Temperature: 1.050000 Total energy: -1670.798482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.798482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.558689 (E_RNA) where: Base-Base interactions energy: -1160.193 where: short stacking energy: -487.950 Base-Backbone interact. energy: 0.842 local terms energy: -513.208044 where: bonds (distance) C4'-P energy: -89.545 bonds (distance) P-C4' energy: -101.334 flat angles C4'-P-C4' energy: -104.859 flat angles P-C4'-P energy: -77.726 tors. eta vs tors. theta energy: -139.744 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 834 Temperature: 1.100000 Total energy: -1599.251393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.251393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.422934 (E_RNA) where: Base-Base interactions energy: -1098.380 where: short stacking energy: -455.530 Base-Backbone interact. energy: -3.943 local terms energy: -499.100086 where: bonds (distance) C4'-P energy: -94.875 bonds (distance) P-C4' energy: -82.341 flat angles C4'-P-C4' energy: -105.738 flat angles P-C4'-P energy: -78.501 tors. eta vs tors. theta energy: -137.645 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 834 Temperature: 1.150000 Total energy: -1632.994358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.994358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.635057 (E_RNA) where: Base-Base interactions energy: -1167.557 where: short stacking energy: -467.377 Base-Backbone interact. energy: -2.048 local terms energy: -474.029810 where: bonds (distance) C4'-P energy: -81.164 bonds (distance) P-C4' energy: -93.790 flat angles C4'-P-C4' energy: -91.845 flat angles P-C4'-P energy: -68.969 tors. eta vs tors. theta energy: -138.261 Dist. restrs. and SS energy: 10.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 834 Temperature: 1.200000 Total energy: -1483.430798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.430798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.196697 (E_RNA) where: Base-Base interactions energy: -1003.398 where: short stacking energy: -410.688 Base-Backbone interact. energy: -0.249 local terms energy: -484.550077 where: bonds (distance) C4'-P energy: -84.195 bonds (distance) P-C4' energy: -106.499 flat angles C4'-P-C4' energy: -107.184 flat angles P-C4'-P energy: -61.960 tors. eta vs tors. theta energy: -124.712 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 834 Temperature: 1.250000 Total energy: -1347.441820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.441820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.886349 (E_RNA) where: Base-Base interactions energy: -964.243 where: short stacking energy: -385.176 Base-Backbone interact. energy: 1.804 local terms energy: -386.447046 where: bonds (distance) C4'-P energy: -59.794 bonds (distance) P-C4' energy: -76.445 flat angles C4'-P-C4' energy: -89.422 flat angles P-C4'-P energy: -74.050 tors. eta vs tors. theta energy: -86.735 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 834 Temperature: 1.300000 Total energy: -1370.824008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.824008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.074382 (E_RNA) where: Base-Base interactions energy: -950.726 where: short stacking energy: -383.775 Base-Backbone interact. energy: 4.308 local terms energy: -425.656527 where: bonds (distance) C4'-P energy: -94.097 bonds (distance) P-C4' energy: -90.563 flat angles C4'-P-C4' energy: -97.731 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -97.460 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 834 Temperature: 1.350000 Total energy: -1200.072767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.072767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.564382 (E_RNA) where: Base-Base interactions energy: -833.350 where: short stacking energy: -326.655 Base-Backbone interact. energy: -2.409 local terms energy: -373.805051 where: bonds (distance) C4'-P energy: -78.569 bonds (distance) P-C4' energy: -88.250 flat angles C4'-P-C4' energy: -68.196 flat angles P-C4'-P energy: -65.061 tors. eta vs tors. theta energy: -73.729 Dist. restrs. and SS energy: 9.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 835 Temperature: 0.900000 Total energy: -1873.479164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.479164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.973926 (E_RNA) where: Base-Base interactions energy: -1325.822 where: short stacking energy: -551.700 Base-Backbone interact. energy: -1.965 local terms energy: -553.187143 where: bonds (distance) C4'-P energy: -95.514 bonds (distance) P-C4' energy: -101.091 flat angles C4'-P-C4' energy: -120.752 flat angles P-C4'-P energy: -73.271 tors. eta vs tors. theta energy: -162.559 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 835 Temperature: 0.950000 Total energy: -1798.769137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.769137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.207050 (E_RNA) where: Base-Base interactions energy: -1237.656 where: short stacking energy: -536.647 Base-Backbone interact. energy: -2.409 local terms energy: -561.141539 where: bonds (distance) C4'-P energy: -105.879 bonds (distance) P-C4' energy: -95.619 flat angles C4'-P-C4' energy: -114.665 flat angles P-C4'-P energy: -83.204 tors. eta vs tors. theta energy: -161.775 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 835 Temperature: 1.000000 Total energy: -1751.870309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.870309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.950166 (E_RNA) where: Base-Base interactions energy: -1226.688 where: short stacking energy: -503.422 Base-Backbone interact. energy: -2.296 local terms energy: -525.966595 where: bonds (distance) C4'-P energy: -101.543 bonds (distance) P-C4' energy: -96.965 flat angles C4'-P-C4' energy: -113.058 flat angles P-C4'-P energy: -73.738 tors. eta vs tors. theta energy: -140.663 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 835 Temperature: 1.050000 Total energy: -1649.344160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.344160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.962289 (E_RNA) where: Base-Base interactions energy: -1160.470 where: short stacking energy: -482.389 Base-Backbone interact. energy: 3.200 local terms energy: -493.692330 where: bonds (distance) C4'-P energy: -102.475 bonds (distance) P-C4' energy: -84.738 flat angles C4'-P-C4' energy: -108.031 flat angles P-C4'-P energy: -60.908 tors. eta vs tors. theta energy: -137.541 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 835 Temperature: 1.100000 Total energy: -1566.031506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.031506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.520078 (E_RNA) where: Base-Base interactions energy: -1076.561 where: short stacking energy: -459.092 Base-Backbone interact. energy: -3.132 local terms energy: -488.827494 where: bonds (distance) C4'-P energy: -94.243 bonds (distance) P-C4' energy: -100.732 flat angles C4'-P-C4' energy: -97.620 flat angles P-C4'-P energy: -73.585 tors. eta vs tors. theta energy: -122.648 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 835 Temperature: 1.150000 Total energy: -1632.942983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.942983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.903480 (E_RNA) where: Base-Base interactions energy: -1180.048 where: short stacking energy: -500.233 Base-Backbone interact. energy: 3.107 local terms energy: -464.962768 where: bonds (distance) C4'-P energy: -78.869 bonds (distance) P-C4' energy: -77.358 flat angles C4'-P-C4' energy: -111.180 flat angles P-C4'-P energy: -63.317 tors. eta vs tors. theta energy: -134.239 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 835 Temperature: 1.200000 Total energy: -1486.222361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.222361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.969813 (E_RNA) where: Base-Base interactions energy: -1032.890 where: short stacking energy: -426.288 Base-Backbone interact. energy: -1.774 local terms energy: -458.305547 where: bonds (distance) C4'-P energy: -83.609 bonds (distance) P-C4' energy: -91.676 flat angles C4'-P-C4' energy: -101.591 flat angles P-C4'-P energy: -65.112 tors. eta vs tors. theta energy: -116.319 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 835 Temperature: 1.250000 Total energy: -1354.229620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.229620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.845402 (E_RNA) where: Base-Base interactions energy: -923.608 where: short stacking energy: -367.017 Base-Backbone interact. energy: -1.700 local terms energy: -431.537189 where: bonds (distance) C4'-P energy: -88.138 bonds (distance) P-C4' energy: -92.221 flat angles C4'-P-C4' energy: -90.579 flat angles P-C4'-P energy: -59.489 tors. eta vs tors. theta energy: -101.110 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 835 Temperature: 1.300000 Total energy: -1347.997506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.997506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.439913 (E_RNA) where: Base-Base interactions energy: -922.347 where: short stacking energy: -384.880 Base-Backbone interact. energy: -0.047 local terms energy: -428.045995 where: bonds (distance) C4'-P energy: -86.122 bonds (distance) P-C4' energy: -93.790 flat angles C4'-P-C4' energy: -85.270 flat angles P-C4'-P energy: -62.953 tors. eta vs tors. theta energy: -99.910 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 835 Temperature: 1.350000 Total energy: -1191.527049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.527049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.218797 (E_RNA) where: Base-Base interactions energy: -852.572 where: short stacking energy: -336.657 Base-Backbone interact. energy: 5.613 local terms energy: -351.260101 where: bonds (distance) C4'-P energy: -75.762 bonds (distance) P-C4' energy: -74.546 flat angles C4'-P-C4' energy: -75.505 flat angles P-C4'-P energy: -55.581 tors. eta vs tors. theta energy: -69.866 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 836 Temperature: 0.900000 Total energy: -1846.138114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.138114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.430314 (E_RNA) where: Base-Base interactions energy: -1279.733 where: short stacking energy: -553.648 Base-Backbone interact. energy: -0.359 local terms energy: -567.338869 where: bonds (distance) C4'-P energy: -92.427 bonds (distance) P-C4' energy: -114.742 flat angles C4'-P-C4' energy: -126.365 flat angles P-C4'-P energy: -66.171 tors. eta vs tors. theta energy: -167.635 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 836 Temperature: 0.950000 Total energy: -1869.878942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.878942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.738755 (E_RNA) where: Base-Base interactions energy: -1328.078 where: short stacking energy: -565.228 Base-Backbone interact. energy: 5.622 local terms energy: -554.282881 where: bonds (distance) C4'-P energy: -96.087 bonds (distance) P-C4' energy: -88.811 flat angles C4'-P-C4' energy: -119.481 flat angles P-C4'-P energy: -85.858 tors. eta vs tors. theta energy: -164.045 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 836 Temperature: 1.000000 Total energy: -1748.062788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.062788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.356865 (E_RNA) where: Base-Base interactions energy: -1229.457 where: short stacking energy: -504.493 Base-Backbone interact. energy: -2.392 local terms energy: -519.508517 where: bonds (distance) C4'-P energy: -98.409 bonds (distance) P-C4' energy: -95.799 flat angles C4'-P-C4' energy: -112.744 flat angles P-C4'-P energy: -71.391 tors. eta vs tors. theta energy: -141.166 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 836 Temperature: 1.050000 Total energy: -1680.018926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.018926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.429374 (E_RNA) where: Base-Base interactions energy: -1182.559 where: short stacking energy: -459.334 Base-Backbone interact. energy: -3.847 local terms energy: -495.023312 where: bonds (distance) C4'-P energy: -89.665 bonds (distance) P-C4' energy: -101.530 flat angles C4'-P-C4' energy: -105.090 flat angles P-C4'-P energy: -69.730 tors. eta vs tors. theta energy: -129.008 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 836 Temperature: 1.100000 Total energy: -1660.161538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.161538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.988129 (E_RNA) where: Base-Base interactions energy: -1146.475 where: short stacking energy: -486.058 Base-Backbone interact. energy: -2.936 local terms energy: -523.576912 where: bonds (distance) C4'-P energy: -99.676 bonds (distance) P-C4' energy: -91.924 flat angles C4'-P-C4' energy: -106.828 flat angles P-C4'-P energy: -76.542 tors. eta vs tors. theta energy: -148.608 Dist. restrs. and SS energy: 12.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 836 Temperature: 1.150000 Total energy: -1538.725957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.725957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.997062 (E_RNA) where: Base-Base interactions energy: -1069.329 where: short stacking energy: -446.904 Base-Backbone interact. energy: -0.538 local terms energy: -470.129685 where: bonds (distance) C4'-P energy: -83.750 bonds (distance) P-C4' energy: -80.636 flat angles C4'-P-C4' energy: -103.349 flat angles P-C4'-P energy: -72.364 tors. eta vs tors. theta energy: -130.030 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 836 Temperature: 1.200000 Total energy: -1398.018655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.018655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.490443 (E_RNA) where: Base-Base interactions energy: -967.786 where: short stacking energy: -378.534 Base-Backbone interact. energy: -0.351 local terms energy: -431.353574 where: bonds (distance) C4'-P energy: -72.946 bonds (distance) P-C4' energy: -97.568 flat angles C4'-P-C4' energy: -105.876 flat angles P-C4'-P energy: -59.978 tors. eta vs tors. theta energy: -94.985 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 836 Temperature: 1.250000 Total energy: -1388.459052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.459052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.999838 (E_RNA) where: Base-Base interactions energy: -977.051 where: short stacking energy: -389.817 Base-Backbone interact. energy: -0.743 local terms energy: -418.206329 where: bonds (distance) C4'-P energy: -78.603 bonds (distance) P-C4' energy: -80.719 flat angles C4'-P-C4' energy: -98.077 flat angles P-C4'-P energy: -59.206 tors. eta vs tors. theta energy: -101.602 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 836 Temperature: 1.300000 Total energy: -1361.625544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.625544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.260384 (E_RNA) where: Base-Base interactions energy: -949.041 where: short stacking energy: -379.315 Base-Backbone interact. energy: 3.258 local terms energy: -419.476920 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -98.354 flat angles C4'-P-C4' energy: -85.785 flat angles P-C4'-P energy: -58.272 tors. eta vs tors. theta energy: -109.934 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 836 Temperature: 1.350000 Total energy: -1161.386372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.386372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.390651 (E_RNA) where: Base-Base interactions energy: -794.195 where: short stacking energy: -325.570 Base-Backbone interact. energy: -1.284 local terms energy: -376.912473 where: bonds (distance) C4'-P energy: -81.788 bonds (distance) P-C4' energy: -69.398 flat angles C4'-P-C4' energy: -85.093 flat angles P-C4'-P energy: -71.162 tors. eta vs tors. theta energy: -69.471 Dist. restrs. and SS energy: 11.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 837 Temperature: 0.900000 Total energy: -1842.808125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.808125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.299092 (E_RNA) where: Base-Base interactions energy: -1266.700 where: short stacking energy: -540.312 Base-Backbone interact. energy: 0.662 local terms energy: -579.261447 where: bonds (distance) C4'-P energy: -110.029 bonds (distance) P-C4' energy: -103.917 flat angles C4'-P-C4' energy: -121.318 flat angles P-C4'-P energy: -77.104 tors. eta vs tors. theta energy: -166.893 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 837 Temperature: 0.950000 Total energy: -1866.334720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.334720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.776257 (E_RNA) where: Base-Base interactions energy: -1298.486 where: short stacking energy: -551.649 Base-Backbone interact. energy: -1.355 local terms energy: -573.935432 where: bonds (distance) C4'-P energy: -101.424 bonds (distance) P-C4' energy: -104.557 flat angles C4'-P-C4' energy: -118.278 flat angles P-C4'-P energy: -86.819 tors. eta vs tors. theta energy: -162.858 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 837 Temperature: 1.000000 Total energy: -1766.382432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.382432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.772479 (E_RNA) where: Base-Base interactions energy: -1232.360 where: short stacking energy: -511.862 Base-Backbone interact. energy: -3.875 local terms energy: -531.537609 where: bonds (distance) C4'-P energy: -92.279 bonds (distance) P-C4' energy: -97.712 flat angles C4'-P-C4' energy: -112.978 flat angles P-C4'-P energy: -73.121 tors. eta vs tors. theta energy: -155.448 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 837 Temperature: 1.050000 Total energy: -1666.016398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.016398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.974743 (E_RNA) where: Base-Base interactions energy: -1164.607 where: short stacking energy: -453.163 Base-Backbone interact. energy: -2.450 local terms energy: -499.917711 where: bonds (distance) C4'-P energy: -98.308 bonds (distance) P-C4' energy: -103.700 flat angles C4'-P-C4' energy: -101.757 flat angles P-C4'-P energy: -75.226 tors. eta vs tors. theta energy: -120.927 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 837 Temperature: 1.100000 Total energy: -1699.718991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.718991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.812576 (E_RNA) where: Base-Base interactions energy: -1215.848 where: short stacking energy: -504.823 Base-Backbone interact. energy: -2.263 local terms energy: -490.702286 where: bonds (distance) C4'-P energy: -97.982 bonds (distance) P-C4' energy: -69.240 flat angles C4'-P-C4' energy: -117.596 flat angles P-C4'-P energy: -63.979 tors. eta vs tors. theta energy: -141.906 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 837 Temperature: 1.150000 Total energy: -1549.772610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.772610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.816825 (E_RNA) where: Base-Base interactions energy: -1085.211 where: short stacking energy: -464.781 Base-Backbone interact. energy: -0.150 local terms energy: -466.455684 where: bonds (distance) C4'-P energy: -97.424 bonds (distance) P-C4' energy: -82.609 flat angles C4'-P-C4' energy: -100.293 flat angles P-C4'-P energy: -62.157 tors. eta vs tors. theta energy: -123.972 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 837 Temperature: 1.200000 Total energy: -1407.577519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.577519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.377799 (E_RNA) where: Base-Base interactions energy: -983.156 where: short stacking energy: -392.232 Base-Backbone interact. energy: 5.910 local terms energy: -432.131157 where: bonds (distance) C4'-P energy: -80.014 bonds (distance) P-C4' energy: -96.243 flat angles C4'-P-C4' energy: -99.155 flat angles P-C4'-P energy: -60.904 tors. eta vs tors. theta energy: -95.816 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 837 Temperature: 1.250000 Total energy: -1396.644627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.644627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.306875 (E_RNA) where: Base-Base interactions energy: -965.068 where: short stacking energy: -389.162 Base-Backbone interact. energy: 0.028 local terms energy: -433.267496 where: bonds (distance) C4'-P energy: -75.875 bonds (distance) P-C4' energy: -92.127 flat angles C4'-P-C4' energy: -102.299 flat angles P-C4'-P energy: -58.807 tors. eta vs tors. theta energy: -104.160 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 837 Temperature: 1.300000 Total energy: -1393.322228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.322228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.536526 (E_RNA) where: Base-Base interactions energy: -987.826 where: short stacking energy: -405.690 Base-Backbone interact. energy: 0.372 local terms energy: -413.082229 where: bonds (distance) C4'-P energy: -70.916 bonds (distance) P-C4' energy: -75.484 flat angles C4'-P-C4' energy: -96.425 flat angles P-C4'-P energy: -59.535 tors. eta vs tors. theta energy: -110.722 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 837 Temperature: 1.350000 Total energy: -1202.213212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.213212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.899945 (E_RNA) where: Base-Base interactions energy: -854.127 where: short stacking energy: -346.541 Base-Backbone interact. energy: -0.442 local terms energy: -357.330256 where: bonds (distance) C4'-P energy: -64.062 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -98.352 flat angles P-C4'-P energy: -57.670 tors. eta vs tors. theta energy: -80.673 Dist. restrs. and SS energy: 9.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 838 Temperature: 0.900000 Total energy: -1906.367193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.367193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.406915 (E_RNA) where: Base-Base interactions energy: -1320.498 where: short stacking energy: -560.622 Base-Backbone interact. energy: -0.912 local terms energy: -591.997117 where: bonds (distance) C4'-P energy: -105.487 bonds (distance) P-C4' energy: -107.274 flat angles C4'-P-C4' energy: -122.551 flat angles P-C4'-P energy: -86.364 tors. eta vs tors. theta energy: -170.321 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 838 Temperature: 0.950000 Total energy: -1836.647259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.647259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.114192 (E_RNA) where: Base-Base interactions energy: -1260.997 where: short stacking energy: -525.593 Base-Backbone interact. energy: -0.824 local terms energy: -576.293992 where: bonds (distance) C4'-P energy: -110.797 bonds (distance) P-C4' energy: -99.850 flat angles C4'-P-C4' energy: -121.795 flat angles P-C4'-P energy: -81.247 tors. eta vs tors. theta energy: -162.605 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 838 Temperature: 1.000000 Total energy: -1762.636023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.636023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.043058 (E_RNA) where: Base-Base interactions energy: -1219.285 where: short stacking energy: -504.875 Base-Backbone interact. energy: -3.116 local terms energy: -542.642242 where: bonds (distance) C4'-P energy: -87.902 bonds (distance) P-C4' energy: -108.205 flat angles C4'-P-C4' energy: -118.530 flat angles P-C4'-P energy: -73.900 tors. eta vs tors. theta energy: -154.105 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 838 Temperature: 1.050000 Total energy: -1728.642529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.642529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.410259 (E_RNA) where: Base-Base interactions energy: -1237.765 where: short stacking energy: -509.442 Base-Backbone interact. energy: -0.784 local terms energy: -491.860582 where: bonds (distance) C4'-P energy: -88.653 bonds (distance) P-C4' energy: -79.616 flat angles C4'-P-C4' energy: -104.529 flat angles P-C4'-P energy: -80.115 tors. eta vs tors. theta energy: -138.948 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 838 Temperature: 1.100000 Total energy: -1671.370798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.370798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.737748 (E_RNA) where: Base-Base interactions energy: -1179.002 where: short stacking energy: -500.914 Base-Backbone interact. energy: -1.503 local terms energy: -500.232789 where: bonds (distance) C4'-P energy: -84.036 bonds (distance) P-C4' energy: -97.454 flat angles C4'-P-C4' energy: -94.925 flat angles P-C4'-P energy: -72.269 tors. eta vs tors. theta energy: -151.547 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 838 Temperature: 1.150000 Total energy: -1572.317263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.317263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.144785 (E_RNA) where: Base-Base interactions energy: -1091.769 where: short stacking energy: -450.650 Base-Backbone interact. energy: -0.138 local terms energy: -482.237579 where: bonds (distance) C4'-P energy: -101.110 bonds (distance) P-C4' energy: -76.250 flat angles C4'-P-C4' energy: -108.171 flat angles P-C4'-P energy: -63.566 tors. eta vs tors. theta energy: -133.141 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 838 Temperature: 1.200000 Total energy: -1475.723273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.723273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.054716 (E_RNA) where: Base-Base interactions energy: -998.476 where: short stacking energy: -417.982 Base-Backbone interact. energy: -2.650 local terms energy: -477.928384 where: bonds (distance) C4'-P energy: -91.718 bonds (distance) P-C4' energy: -93.284 flat angles C4'-P-C4' energy: -101.071 flat angles P-C4'-P energy: -73.216 tors. eta vs tors. theta energy: -118.639 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 838 Temperature: 1.250000 Total energy: -1383.215908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.215908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.755478 (E_RNA) where: Base-Base interactions energy: -934.676 where: short stacking energy: -379.888 Base-Backbone interact. energy: -3.762 local terms energy: -447.317770 where: bonds (distance) C4'-P energy: -85.529 bonds (distance) P-C4' energy: -105.566 flat angles C4'-P-C4' energy: -92.914 flat angles P-C4'-P energy: -55.868 tors. eta vs tors. theta energy: -107.441 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 838 Temperature: 1.300000 Total energy: -1383.362398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.362398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.222501 (E_RNA) where: Base-Base interactions energy: -955.008 where: short stacking energy: -398.638 Base-Backbone interact. energy: -1.701 local terms energy: -436.512767 where: bonds (distance) C4'-P energy: -61.050 bonds (distance) P-C4' energy: -87.452 flat angles C4'-P-C4' energy: -100.265 flat angles P-C4'-P energy: -63.602 tors. eta vs tors. theta energy: -124.144 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 838 Temperature: 1.350000 Total energy: -1222.444480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.444480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.985583 (E_RNA) where: Base-Base interactions energy: -846.526 where: short stacking energy: -345.082 Base-Backbone interact. energy: -1.328 local terms energy: -390.131158 where: bonds (distance) C4'-P energy: -86.120 bonds (distance) P-C4' energy: -90.545 flat angles C4'-P-C4' energy: -94.238 flat angles P-C4'-P energy: -54.524 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 15.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 839 Temperature: 0.900000 Total energy: -1866.987256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.987256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.931131 (E_RNA) where: Base-Base interactions energy: -1305.005 where: short stacking energy: -550.382 Base-Backbone interact. energy: -0.742 local terms energy: -569.184541 where: bonds (distance) C4'-P energy: -98.482 bonds (distance) P-C4' energy: -114.772 flat angles C4'-P-C4' energy: -118.048 flat angles P-C4'-P energy: -76.773 tors. eta vs tors. theta energy: -161.109 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 839 Temperature: 0.950000 Total energy: -1841.947670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.947670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.291472 (E_RNA) where: Base-Base interactions energy: -1266.568 where: short stacking energy: -538.714 Base-Backbone interact. energy: -0.267 local terms energy: -577.456571 where: bonds (distance) C4'-P energy: -103.333 bonds (distance) P-C4' energy: -100.769 flat angles C4'-P-C4' energy: -123.596 flat angles P-C4'-P energy: -83.248 tors. eta vs tors. theta energy: -166.511 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 839 Temperature: 1.000000 Total energy: -1766.631668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.631668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.433934 (E_RNA) where: Base-Base interactions energy: -1245.350 where: short stacking energy: -517.072 Base-Backbone interact. energy: -1.378 local terms energy: -522.706212 where: bonds (distance) C4'-P energy: -92.654 bonds (distance) P-C4' energy: -91.678 flat angles C4'-P-C4' energy: -116.804 flat angles P-C4'-P energy: -69.842 tors. eta vs tors. theta energy: -151.729 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 839 Temperature: 1.050000 Total energy: -1717.867397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.867397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.215260 (E_RNA) where: Base-Base interactions energy: -1211.782 where: short stacking energy: -492.888 Base-Backbone interact. energy: 2.633 local terms energy: -510.066396 where: bonds (distance) C4'-P energy: -86.242 bonds (distance) P-C4' energy: -97.318 flat angles C4'-P-C4' energy: -114.553 flat angles P-C4'-P energy: -73.833 tors. eta vs tors. theta energy: -138.120 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 839 Temperature: 1.100000 Total energy: -1664.736824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.736824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.582892 (E_RNA) where: Base-Base interactions energy: -1162.693 where: short stacking energy: -479.995 Base-Backbone interact. energy: -2.136 local terms energy: -510.753912 where: bonds (distance) C4'-P energy: -91.834 bonds (distance) P-C4' energy: -96.723 flat angles C4'-P-C4' energy: -115.159 flat angles P-C4'-P energy: -63.862 tors. eta vs tors. theta energy: -143.176 Dist. restrs. and SS energy: 10.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 839 Temperature: 1.150000 Total energy: -1573.589801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.589801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.930752 (E_RNA) where: Base-Base interactions energy: -1109.978 where: short stacking energy: -470.005 Base-Backbone interact. energy: 1.878 local terms energy: -466.830159 where: bonds (distance) C4'-P energy: -81.445 bonds (distance) P-C4' energy: -78.528 flat angles C4'-P-C4' energy: -101.660 flat angles P-C4'-P energy: -65.452 tors. eta vs tors. theta energy: -139.745 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 839 Temperature: 1.200000 Total energy: -1449.526939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.526939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.413379 (E_RNA) where: Base-Base interactions energy: -1036.623 where: short stacking energy: -405.186 Base-Backbone interact. energy: -1.185 local terms energy: -413.605426 where: bonds (distance) C4'-P energy: -89.488 bonds (distance) P-C4' energy: -97.965 flat angles C4'-P-C4' energy: -93.605 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -95.855 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 839 Temperature: 1.250000 Total energy: -1374.540908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.540908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.342786 (E_RNA) where: Base-Base interactions energy: -943.743 where: short stacking energy: -375.311 Base-Backbone interact. energy: -2.931 local terms energy: -434.668560 where: bonds (distance) C4'-P energy: -75.376 bonds (distance) P-C4' energy: -103.161 flat angles C4'-P-C4' energy: -86.780 flat angles P-C4'-P energy: -55.113 tors. eta vs tors. theta energy: -114.239 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 839 Temperature: 1.300000 Total energy: -1412.620450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.620450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.217215 (E_RNA) where: Base-Base interactions energy: -973.182 where: short stacking energy: -390.519 Base-Backbone interact. energy: 8.347 local terms energy: -450.382319 where: bonds (distance) C4'-P energy: -97.188 bonds (distance) P-C4' energy: -77.676 flat angles C4'-P-C4' energy: -106.021 flat angles P-C4'-P energy: -60.083 tors. eta vs tors. theta energy: -109.414 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 839 Temperature: 1.350000 Total energy: -1181.835055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.835055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.930816 (E_RNA) where: Base-Base interactions energy: -819.051 where: short stacking energy: -347.800 Base-Backbone interact. energy: -1.751 local terms energy: -376.129039 where: bonds (distance) C4'-P energy: -75.667 bonds (distance) P-C4' energy: -89.765 flat angles C4'-P-C4' energy: -85.374 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -79.602 Dist. restrs. and SS energy: 15.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 840 Temperature: 0.900000 Total energy: -1875.930390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.930390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.789227 (E_RNA) where: Base-Base interactions energy: -1324.543 where: short stacking energy: -542.917 Base-Backbone interact. energy: -1.937 local terms energy: -556.308327 where: bonds (distance) C4'-P energy: -100.142 bonds (distance) P-C4' energy: -104.101 flat angles C4'-P-C4' energy: -116.023 flat angles P-C4'-P energy: -74.863 tors. eta vs tors. theta energy: -161.179 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 840 Temperature: 0.950000 Total energy: -1824.890441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.890441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.809830 (E_RNA) where: Base-Base interactions energy: -1265.462 where: short stacking energy: -540.432 Base-Backbone interact. energy: -2.200 local terms energy: -561.147586 where: bonds (distance) C4'-P energy: -108.469 bonds (distance) P-C4' energy: -99.584 flat angles C4'-P-C4' energy: -118.176 flat angles P-C4'-P energy: -71.506 tors. eta vs tors. theta energy: -163.412 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 840 Temperature: 1.000000 Total energy: -1775.521574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.521574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.797883 (E_RNA) where: Base-Base interactions energy: -1242.891 where: short stacking energy: -501.093 Base-Backbone interact. energy: -2.534 local terms energy: -532.372466 where: bonds (distance) C4'-P energy: -106.831 bonds (distance) P-C4' energy: -99.474 flat angles C4'-P-C4' energy: -110.241 flat angles P-C4'-P energy: -73.732 tors. eta vs tors. theta energy: -142.095 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 840 Temperature: 1.050000 Total energy: -1711.518542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.518542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.844073 (E_RNA) where: Base-Base interactions energy: -1193.657 where: short stacking energy: -485.083 Base-Backbone interact. energy: -5.788 local terms energy: -513.398700 where: bonds (distance) C4'-P energy: -97.341 bonds (distance) P-C4' energy: -99.355 flat angles C4'-P-C4' energy: -110.172 flat angles P-C4'-P energy: -68.258 tors. eta vs tors. theta energy: -138.273 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 840 Temperature: 1.100000 Total energy: -1634.200726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.200726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.218524 (E_RNA) where: Base-Base interactions energy: -1133.992 where: short stacking energy: -462.595 Base-Backbone interact. energy: 2.255 local terms energy: -514.481323 where: bonds (distance) C4'-P energy: -95.102 bonds (distance) P-C4' energy: -102.938 flat angles C4'-P-C4' energy: -123.479 flat angles P-C4'-P energy: -59.238 tors. eta vs tors. theta energy: -133.724 Dist. restrs. and SS energy: 12.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 840 Temperature: 1.150000 Total energy: -1533.831184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.831184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.870702 (E_RNA) where: Base-Base interactions energy: -1066.996 where: short stacking energy: -451.005 Base-Backbone interact. energy: -4.049 local terms energy: -465.826623 where: bonds (distance) C4'-P energy: -86.423 bonds (distance) P-C4' energy: -103.934 flat angles C4'-P-C4' energy: -94.466 flat angles P-C4'-P energy: -55.003 tors. eta vs tors. theta energy: -126.001 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 840 Temperature: 1.200000 Total energy: -1476.476905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.476905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.876776 (E_RNA) where: Base-Base interactions energy: -1018.386 where: short stacking energy: -410.258 Base-Backbone interact. energy: 2.789 local terms energy: -462.279311 where: bonds (distance) C4'-P energy: -88.658 bonds (distance) P-C4' energy: -85.806 flat angles C4'-P-C4' energy: -96.994 flat angles P-C4'-P energy: -72.271 tors. eta vs tors. theta energy: -118.551 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 840 Temperature: 1.250000 Total energy: -1337.174403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.174403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.765913 (E_RNA) where: Base-Base interactions energy: -923.602 where: short stacking energy: -385.497 Base-Backbone interact. energy: -3.652 local terms energy: -422.511953 where: bonds (distance) C4'-P energy: -69.346 bonds (distance) P-C4' energy: -93.642 flat angles C4'-P-C4' energy: -99.335 flat angles P-C4'-P energy: -62.255 tors. eta vs tors. theta energy: -97.933 Dist. restrs. and SS energy: 12.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 840 Temperature: 1.300000 Total energy: -1409.918785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.918785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.715878 (E_RNA) where: Base-Base interactions energy: -957.359 where: short stacking energy: -384.280 Base-Backbone interact. energy: 1.730 local terms energy: -457.086876 where: bonds (distance) C4'-P energy: -88.036 bonds (distance) P-C4' energy: -98.404 flat angles C4'-P-C4' energy: -101.697 flat angles P-C4'-P energy: -58.723 tors. eta vs tors. theta energy: -110.227 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 840 Temperature: 1.350000 Total energy: -1171.175400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.175400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.801887 (E_RNA) where: Base-Base interactions energy: -830.689 where: short stacking energy: -324.655 Base-Backbone interact. energy: 2.418 local terms energy: -351.531094 where: bonds (distance) C4'-P energy: -77.860 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -94.451 flat angles P-C4'-P energy: -52.817 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 841 Temperature: 0.900000 Total energy: -1891.038015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.038015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.769536 (E_RNA) where: Base-Base interactions energy: -1332.542 where: short stacking energy: -547.984 Base-Backbone interact. energy: -1.854 local terms energy: -563.373626 where: bonds (distance) C4'-P energy: -100.209 bonds (distance) P-C4' energy: -98.574 flat angles C4'-P-C4' energy: -119.573 flat angles P-C4'-P energy: -83.430 tors. eta vs tors. theta energy: -161.588 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 841 Temperature: 0.950000 Total energy: -1830.760980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.760980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.523755 (E_RNA) where: Base-Base interactions energy: -1281.893 where: short stacking energy: -554.799 Base-Backbone interact. energy: -2.295 local terms energy: -549.336089 where: bonds (distance) C4'-P energy: -86.503 bonds (distance) P-C4' energy: -98.417 flat angles C4'-P-C4' energy: -118.920 flat angles P-C4'-P energy: -85.665 tors. eta vs tors. theta energy: -159.832 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 841 Temperature: 1.000000 Total energy: -1760.230178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.230178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.281546 (E_RNA) where: Base-Base interactions energy: -1241.946 where: short stacking energy: -509.274 Base-Backbone interact. energy: -4.656 local terms energy: -514.679239 where: bonds (distance) C4'-P energy: -97.107 bonds (distance) P-C4' energy: -90.798 flat angles C4'-P-C4' energy: -120.406 flat angles P-C4'-P energy: -62.649 tors. eta vs tors. theta energy: -143.719 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 841 Temperature: 1.050000 Total energy: -1690.199385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.199385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.543216 (E_RNA) where: Base-Base interactions energy: -1183.912 where: short stacking energy: -481.095 Base-Backbone interact. energy: -0.212 local terms energy: -507.419302 where: bonds (distance) C4'-P energy: -85.061 bonds (distance) P-C4' energy: -95.587 flat angles C4'-P-C4' energy: -115.851 flat angles P-C4'-P energy: -72.287 tors. eta vs tors. theta energy: -138.633 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 841 Temperature: 1.100000 Total energy: -1641.657076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.657076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.764283 (E_RNA) where: Base-Base interactions energy: -1149.004 where: short stacking energy: -488.661 Base-Backbone interact. energy: -0.264 local terms energy: -499.496498 where: bonds (distance) C4'-P energy: -88.232 bonds (distance) P-C4' energy: -107.887 flat angles C4'-P-C4' energy: -101.929 flat angles P-C4'-P energy: -64.360 tors. eta vs tors. theta energy: -137.088 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 841 Temperature: 1.150000 Total energy: -1524.703453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.703453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.067637 (E_RNA) where: Base-Base interactions energy: -1065.224 where: short stacking energy: -420.843 Base-Backbone interact. energy: -3.050 local terms energy: -457.793492 where: bonds (distance) C4'-P energy: -82.100 bonds (distance) P-C4' energy: -86.007 flat angles C4'-P-C4' energy: -101.482 flat angles P-C4'-P energy: -68.023 tors. eta vs tors. theta energy: -120.182 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 841 Temperature: 1.200000 Total energy: -1450.327876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.327876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.388509 (E_RNA) where: Base-Base interactions energy: -1037.667 where: short stacking energy: -406.022 Base-Backbone interact. energy: 6.732 local terms energy: -423.453971 where: bonds (distance) C4'-P energy: -71.716 bonds (distance) P-C4' energy: -88.255 flat angles C4'-P-C4' energy: -105.995 flat angles P-C4'-P energy: -54.334 tors. eta vs tors. theta energy: -103.154 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 841 Temperature: 1.250000 Total energy: -1366.104895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.104895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.347548 (E_RNA) where: Base-Base interactions energy: -962.970 where: short stacking energy: -388.057 Base-Backbone interact. energy: -1.739 local terms energy: -407.638564 where: bonds (distance) C4'-P energy: -66.302 bonds (distance) P-C4' energy: -85.438 flat angles C4'-P-C4' energy: -91.292 flat angles P-C4'-P energy: -64.108 tors. eta vs tors. theta energy: -100.499 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 841 Temperature: 1.300000 Total energy: -1378.146366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.146366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.082659 (E_RNA) where: Base-Base interactions energy: -964.846 where: short stacking energy: -379.533 Base-Backbone interact. energy: 0.337 local terms energy: -416.574031 where: bonds (distance) C4'-P energy: -79.062 bonds (distance) P-C4' energy: -85.147 flat angles C4'-P-C4' energy: -100.442 flat angles P-C4'-P energy: -62.784 tors. eta vs tors. theta energy: -89.140 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 841 Temperature: 1.350000 Total energy: -1185.432963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.432963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.758380 (E_RNA) where: Base-Base interactions energy: -834.380 where: short stacking energy: -334.427 Base-Backbone interact. energy: 5.516 local terms energy: -367.893632 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -90.489 flat angles C4'-P-C4' energy: -93.359 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -75.632 Dist. restrs. and SS energy: 11.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 842 Temperature: 0.900000 Total energy: -1879.095378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.095378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.106126 (E_RNA) where: Base-Base interactions energy: -1321.923 where: short stacking energy: -549.746 Base-Backbone interact. energy: 0.965 local terms energy: -564.148181 where: bonds (distance) C4'-P energy: -105.462 bonds (distance) P-C4' energy: -105.143 flat angles C4'-P-C4' energy: -122.903 flat angles P-C4'-P energy: -79.931 tors. eta vs tors. theta energy: -150.709 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 842 Temperature: 0.950000 Total energy: -1771.597187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.597187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.287285 (E_RNA) where: Base-Base interactions energy: -1221.469 where: short stacking energy: -512.377 Base-Backbone interact. energy: 1.346 local terms energy: -553.164089 where: bonds (distance) C4'-P energy: -100.741 bonds (distance) P-C4' energy: -102.409 flat angles C4'-P-C4' energy: -118.363 flat angles P-C4'-P energy: -79.971 tors. eta vs tors. theta energy: -151.679 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 842 Temperature: 1.000000 Total energy: -1775.129228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.129228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.062401 (E_RNA) where: Base-Base interactions energy: -1245.955 where: short stacking energy: -514.312 Base-Backbone interact. energy: 0.589 local terms energy: -531.696677 where: bonds (distance) C4'-P energy: -100.737 bonds (distance) P-C4' energy: -90.259 flat angles C4'-P-C4' energy: -109.764 flat angles P-C4'-P energy: -77.168 tors. eta vs tors. theta energy: -153.768 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 842 Temperature: 1.050000 Total energy: -1708.281357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.281357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.365787 (E_RNA) where: Base-Base interactions energy: -1174.164 where: short stacking energy: -493.479 Base-Backbone interact. energy: -0.907 local terms energy: -535.294270 where: bonds (distance) C4'-P energy: -107.017 bonds (distance) P-C4' energy: -88.810 flat angles C4'-P-C4' energy: -113.233 flat angles P-C4'-P energy: -78.602 tors. eta vs tors. theta energy: -147.632 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 842 Temperature: 1.100000 Total energy: -1691.922924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.922924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.085647 (E_RNA) where: Base-Base interactions energy: -1175.341 where: short stacking energy: -467.787 Base-Backbone interact. energy: -3.011 local terms energy: -519.733613 where: bonds (distance) C4'-P energy: -98.017 bonds (distance) P-C4' energy: -98.608 flat angles C4'-P-C4' energy: -118.659 flat angles P-C4'-P energy: -70.212 tors. eta vs tors. theta energy: -134.238 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 842 Temperature: 1.150000 Total energy: -1550.068744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.068744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.957099 (E_RNA) where: Base-Base interactions energy: -1075.765 where: short stacking energy: -438.682 Base-Backbone interact. energy: -2.213 local terms energy: -473.978432 where: bonds (distance) C4'-P energy: -76.168 bonds (distance) P-C4' energy: -87.583 flat angles C4'-P-C4' energy: -114.075 flat angles P-C4'-P energy: -64.567 tors. eta vs tors. theta energy: -131.586 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 842 Temperature: 1.200000 Total energy: -1394.867279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.867279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.081623 (E_RNA) where: Base-Base interactions energy: -961.312 where: short stacking energy: -376.077 Base-Backbone interact. energy: 0.000 local terms energy: -436.770091 where: bonds (distance) C4'-P energy: -102.113 bonds (distance) P-C4' energy: -85.218 flat angles C4'-P-C4' energy: -97.829 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -102.191 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 842 Temperature: 1.250000 Total energy: -1371.462377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.462377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.719718 (E_RNA) where: Base-Base interactions energy: -950.466 where: short stacking energy: -403.139 Base-Backbone interact. energy: -1.493 local terms energy: -428.760239 where: bonds (distance) C4'-P energy: -82.323 bonds (distance) P-C4' energy: -97.173 flat angles C4'-P-C4' energy: -84.549 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -111.183 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 842 Temperature: 1.300000 Total energy: -1365.877863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.877863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.556027 (E_RNA) where: Base-Base interactions energy: -944.033 where: short stacking energy: -360.137 Base-Backbone interact. energy: 2.344 local terms energy: -425.867284 where: bonds (distance) C4'-P energy: -100.046 bonds (distance) P-C4' energy: -81.214 flat angles C4'-P-C4' energy: -92.312 flat angles P-C4'-P energy: -52.056 tors. eta vs tors. theta energy: -100.239 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 842 Temperature: 1.350000 Total energy: -1118.724288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.724288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.921778 (E_RNA) where: Base-Base interactions energy: -788.455 where: short stacking energy: -312.026 Base-Backbone interact. energy: -1.392 local terms energy: -346.074327 where: bonds (distance) C4'-P energy: -80.376 bonds (distance) P-C4' energy: -76.213 flat angles C4'-P-C4' energy: -87.411 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 17.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 843 Temperature: 0.900000 Total energy: -1897.512795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.512795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.739247 (E_RNA) where: Base-Base interactions energy: -1322.391 where: short stacking energy: -548.250 Base-Backbone interact. energy: -1.871 local terms energy: -579.477186 where: bonds (distance) C4'-P energy: -108.760 bonds (distance) P-C4' energy: -105.990 flat angles C4'-P-C4' energy: -123.938 flat angles P-C4'-P energy: -76.469 tors. eta vs tors. theta energy: -164.321 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 843 Temperature: 0.950000 Total energy: -1812.917050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.917050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.744626 (E_RNA) where: Base-Base interactions energy: -1261.089 where: short stacking energy: -518.359 Base-Backbone interact. energy: -5.108 local terms energy: -548.547397 where: bonds (distance) C4'-P energy: -95.528 bonds (distance) P-C4' energy: -111.490 flat angles C4'-P-C4' energy: -117.484 flat angles P-C4'-P energy: -72.234 tors. eta vs tors. theta energy: -151.812 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 843 Temperature: 1.000000 Total energy: -1789.645742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.645742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.771358 (E_RNA) where: Base-Base interactions energy: -1238.005 where: short stacking energy: -513.912 Base-Backbone interact. energy: -0.943 local terms energy: -552.822601 where: bonds (distance) C4'-P energy: -112.767 bonds (distance) P-C4' energy: -98.511 flat angles C4'-P-C4' energy: -112.165 flat angles P-C4'-P energy: -74.407 tors. eta vs tors. theta energy: -154.972 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 843 Temperature: 1.050000 Total energy: -1702.776370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.776370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.874652 (E_RNA) where: Base-Base interactions energy: -1208.153 where: short stacking energy: -504.246 Base-Backbone interact. energy: -0.041 local terms energy: -502.680717 where: bonds (distance) C4'-P energy: -77.565 bonds (distance) P-C4' energy: -102.924 flat angles C4'-P-C4' energy: -108.093 flat angles P-C4'-P energy: -73.303 tors. eta vs tors. theta energy: -140.795 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 843 Temperature: 1.100000 Total energy: -1658.132930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.132930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.790170 (E_RNA) where: Base-Base interactions energy: -1140.982 where: short stacking energy: -471.170 Base-Backbone interact. energy: 3.322 local terms energy: -521.130549 where: bonds (distance) C4'-P energy: -104.016 bonds (distance) P-C4' energy: -90.393 flat angles C4'-P-C4' energy: -112.416 flat angles P-C4'-P energy: -75.430 tors. eta vs tors. theta energy: -138.875 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 843 Temperature: 1.150000 Total energy: -1587.056445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.056445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.655105 (E_RNA) where: Base-Base interactions energy: -1118.540 where: short stacking energy: -470.024 Base-Backbone interact. energy: 2.887 local terms energy: -473.001868 where: bonds (distance) C4'-P energy: -89.487 bonds (distance) P-C4' energy: -88.656 flat angles C4'-P-C4' energy: -104.672 flat angles P-C4'-P energy: -56.238 tors. eta vs tors. theta energy: -133.948 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 843 Temperature: 1.200000 Total energy: -1430.833969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.833969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.330869 (E_RNA) where: Base-Base interactions energy: -1029.126 where: short stacking energy: -398.501 Base-Backbone interact. energy: 9.797 local terms energy: -414.001195 where: bonds (distance) C4'-P energy: -78.713 bonds (distance) P-C4' energy: -93.787 flat angles C4'-P-C4' energy: -88.624 flat angles P-C4'-P energy: -52.921 tors. eta vs tors. theta energy: -99.955 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 843 Temperature: 1.250000 Total energy: -1399.866011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.866011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.079576 (E_RNA) where: Base-Base interactions energy: -975.570 where: short stacking energy: -387.327 Base-Backbone interact. energy: 4.438 local terms energy: -429.947695 where: bonds (distance) C4'-P energy: -75.356 bonds (distance) P-C4' energy: -84.875 flat angles C4'-P-C4' energy: -102.765 flat angles P-C4'-P energy: -67.323 tors. eta vs tors. theta energy: -99.628 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 843 Temperature: 1.300000 Total energy: -1354.227544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.227544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.909713 (E_RNA) where: Base-Base interactions energy: -918.480 where: short stacking energy: -365.819 Base-Backbone interact. energy: -0.872 local terms energy: -443.557321 where: bonds (distance) C4'-P energy: -93.046 bonds (distance) P-C4' energy: -100.289 flat angles C4'-P-C4' energy: -95.560 flat angles P-C4'-P energy: -63.067 tors. eta vs tors. theta energy: -91.596 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 843 Temperature: 1.350000 Total energy: -1104.470271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.470271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.190296 (E_RNA) where: Base-Base interactions energy: -759.758 where: short stacking energy: -285.494 Base-Backbone interact. energy: 4.139 local terms energy: -372.571431 where: bonds (distance) C4'-P energy: -89.818 bonds (distance) P-C4' energy: -81.634 flat angles C4'-P-C4' energy: -88.853 flat angles P-C4'-P energy: -49.681 tors. eta vs tors. theta energy: -62.585 Dist. restrs. and SS energy: 23.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 844 Temperature: 0.900000 Total energy: -1851.622905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.622905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.715130 (E_RNA) where: Base-Base interactions energy: -1286.781 where: short stacking energy: -519.942 Base-Backbone interact. energy: -3.477 local terms energy: -562.457284 where: bonds (distance) C4'-P energy: -87.964 bonds (distance) P-C4' energy: -118.802 flat angles C4'-P-C4' energy: -116.590 flat angles P-C4'-P energy: -82.632 tors. eta vs tors. theta energy: -156.470 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 844 Temperature: 0.950000 Total energy: -1871.739998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.739998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.871807 (E_RNA) where: Base-Base interactions energy: -1304.964 where: short stacking energy: -559.974 Base-Backbone interact. energy: -2.335 local terms energy: -571.572799 where: bonds (distance) C4'-P energy: -84.088 bonds (distance) P-C4' energy: -107.008 flat angles C4'-P-C4' energy: -127.731 flat angles P-C4'-P energy: -83.435 tors. eta vs tors. theta energy: -169.311 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 844 Temperature: 1.000000 Total energy: -1753.341402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.341402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.186108 (E_RNA) where: Base-Base interactions energy: -1194.330 where: short stacking energy: -513.157 Base-Backbone interact. energy: -2.518 local terms energy: -560.338413 where: bonds (distance) C4'-P energy: -102.613 bonds (distance) P-C4' energy: -98.707 flat angles C4'-P-C4' energy: -112.110 flat angles P-C4'-P energy: -82.004 tors. eta vs tors. theta energy: -164.904 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 844 Temperature: 1.050000 Total energy: -1698.716823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.716823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.871036 (E_RNA) where: Base-Base interactions energy: -1217.588 where: short stacking energy: -501.838 Base-Backbone interact. energy: -1.804 local terms energy: -486.479305 where: bonds (distance) C4'-P energy: -90.946 bonds (distance) P-C4' energy: -89.714 flat angles C4'-P-C4' energy: -99.964 flat angles P-C4'-P energy: -65.295 tors. eta vs tors. theta energy: -140.561 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 844 Temperature: 1.100000 Total energy: -1641.074488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.074488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.193144 (E_RNA) where: Base-Base interactions energy: -1165.217 where: short stacking energy: -475.287 Base-Backbone interact. energy: -1.511 local terms energy: -475.465179 where: bonds (distance) C4'-P energy: -98.369 bonds (distance) P-C4' energy: -86.207 flat angles C4'-P-C4' energy: -88.462 flat angles P-C4'-P energy: -60.862 tors. eta vs tors. theta energy: -141.565 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 844 Temperature: 1.150000 Total energy: -1531.019610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.019610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.198995 (E_RNA) where: Base-Base interactions energy: -1071.052 where: short stacking energy: -441.921 Base-Backbone interact. energy: 0.349 local terms energy: -461.495992 where: bonds (distance) C4'-P energy: -87.022 bonds (distance) P-C4' energy: -96.862 flat angles C4'-P-C4' energy: -92.403 flat angles P-C4'-P energy: -60.339 tors. eta vs tors. theta energy: -124.870 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 844 Temperature: 1.200000 Total energy: -1463.958432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.958432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.444547 (E_RNA) where: Base-Base interactions energy: -1022.618 where: short stacking energy: -424.160 Base-Backbone interact. energy: -1.708 local terms energy: -441.118749 where: bonds (distance) C4'-P energy: -82.764 bonds (distance) P-C4' energy: -94.411 flat angles C4'-P-C4' energy: -89.354 flat angles P-C4'-P energy: -63.059 tors. eta vs tors. theta energy: -111.530 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 844 Temperature: 1.250000 Total energy: -1379.088325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.088325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.321072 (E_RNA) where: Base-Base interactions energy: -986.729 where: short stacking energy: -394.362 Base-Backbone interact. energy: 2.580 local terms energy: -400.172814 where: bonds (distance) C4'-P energy: -88.433 bonds (distance) P-C4' energy: -84.884 flat angles C4'-P-C4' energy: -82.858 flat angles P-C4'-P energy: -54.073 tors. eta vs tors. theta energy: -89.925 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 844 Temperature: 1.300000 Total energy: -1377.048396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.048396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.586331 (E_RNA) where: Base-Base interactions energy: -986.677 where: short stacking energy: -411.677 Base-Backbone interact. energy: -2.517 local terms energy: -397.392375 where: bonds (distance) C4'-P energy: -92.130 bonds (distance) P-C4' energy: -71.850 flat angles C4'-P-C4' energy: -71.399 flat angles P-C4'-P energy: -56.368 tors. eta vs tors. theta energy: -105.645 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 844 Temperature: 1.350000 Total energy: -1165.619782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.619782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.436065 (E_RNA) where: Base-Base interactions energy: -826.186 where: short stacking energy: -315.525 Base-Backbone interact. energy: -2.519 local terms energy: -346.730663 where: bonds (distance) C4'-P energy: -80.062 bonds (distance) P-C4' energy: -75.786 flat angles C4'-P-C4' energy: -94.614 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -66.821 Dist. restrs. and SS energy: 9.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 845 Temperature: 0.900000 Total energy: -1859.489527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.489527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.530871 (E_RNA) where: Base-Base interactions energy: -1296.946 where: short stacking energy: -525.944 Base-Backbone interact. energy: -4.812 local terms energy: -558.772944 where: bonds (distance) C4'-P energy: -104.367 bonds (distance) P-C4' energy: -95.636 flat angles C4'-P-C4' energy: -124.233 flat angles P-C4'-P energy: -74.934 tors. eta vs tors. theta energy: -159.603 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 845 Temperature: 0.950000 Total energy: -1867.069680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.069680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.595578 (E_RNA) where: Base-Base interactions energy: -1307.728 where: short stacking energy: -553.750 Base-Backbone interact. energy: 2.961 local terms energy: -568.828063 where: bonds (distance) C4'-P energy: -97.468 bonds (distance) P-C4' energy: -107.075 flat angles C4'-P-C4' energy: -116.993 flat angles P-C4'-P energy: -76.376 tors. eta vs tors. theta energy: -170.916 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 845 Temperature: 1.000000 Total energy: -1767.747169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.747169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.769986 (E_RNA) where: Base-Base interactions energy: -1221.834 where: short stacking energy: -525.984 Base-Backbone interact. energy: 4.899 local terms energy: -551.835308 where: bonds (distance) C4'-P energy: -84.037 bonds (distance) P-C4' energy: -113.540 flat angles C4'-P-C4' energy: -115.559 flat angles P-C4'-P energy: -83.882 tors. eta vs tors. theta energy: -154.819 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 845 Temperature: 1.050000 Total energy: -1707.495474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.495474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.475804 (E_RNA) where: Base-Base interactions energy: -1195.321 where: short stacking energy: -493.605 Base-Backbone interact. energy: -3.135 local terms energy: -519.020147 where: bonds (distance) C4'-P energy: -92.716 bonds (distance) P-C4' energy: -107.023 flat angles C4'-P-C4' energy: -107.922 flat angles P-C4'-P energy: -70.200 tors. eta vs tors. theta energy: -141.159 Dist. restrs. and SS energy: 9.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 845 Temperature: 1.100000 Total energy: -1617.650526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.650526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.132289 (E_RNA) where: Base-Base interactions energy: -1121.785 where: short stacking energy: -464.418 Base-Backbone interact. energy: -1.220 local terms energy: -497.127271 where: bonds (distance) C4'-P energy: -99.958 bonds (distance) P-C4' energy: -80.947 flat angles C4'-P-C4' energy: -113.203 flat angles P-C4'-P energy: -64.163 tors. eta vs tors. theta energy: -138.856 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 845 Temperature: 1.150000 Total energy: -1518.236981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.236981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.093100 (E_RNA) where: Base-Base interactions energy: -1034.881 where: short stacking energy: -428.083 Base-Backbone interact. energy: -0.742 local terms energy: -485.470221 where: bonds (distance) C4'-P energy: -95.512 bonds (distance) P-C4' energy: -93.665 flat angles C4'-P-C4' energy: -103.428 flat angles P-C4'-P energy: -68.113 tors. eta vs tors. theta energy: -124.753 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 845 Temperature: 1.200000 Total energy: -1499.882685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.882685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.629114 (E_RNA) where: Base-Base interactions energy: -1023.074 where: short stacking energy: -427.812 Base-Backbone interact. energy: -1.540 local terms energy: -477.014516 where: bonds (distance) C4'-P energy: -88.546 bonds (distance) P-C4' energy: -99.124 flat angles C4'-P-C4' energy: -103.880 flat angles P-C4'-P energy: -69.361 tors. eta vs tors. theta energy: -116.102 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 845 Temperature: 1.250000 Total energy: -1390.621021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.621021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.015714 (E_RNA) where: Base-Base interactions energy: -986.597 where: short stacking energy: -365.894 Base-Backbone interact. energy: 7.801 local terms energy: -414.219119 where: bonds (distance) C4'-P energy: -89.121 bonds (distance) P-C4' energy: -87.063 flat angles C4'-P-C4' energy: -92.661 flat angles P-C4'-P energy: -57.832 tors. eta vs tors. theta energy: -87.542 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 845 Temperature: 1.300000 Total energy: -1311.564116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.564116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.728022 (E_RNA) where: Base-Base interactions energy: -901.967 where: short stacking energy: -400.439 Base-Backbone interact. energy: -3.663 local terms energy: -423.098657 where: bonds (distance) C4'-P energy: -75.246 bonds (distance) P-C4' energy: -79.912 flat angles C4'-P-C4' energy: -104.236 flat angles P-C4'-P energy: -50.906 tors. eta vs tors. theta energy: -112.799 Dist. restrs. and SS energy: 17.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 845 Temperature: 1.350000 Total energy: -1163.877610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.877610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.468538 (E_RNA) where: Base-Base interactions energy: -798.049 where: short stacking energy: -305.955 Base-Backbone interact. energy: 2.094 local terms energy: -379.512916 where: bonds (distance) C4'-P energy: -88.702 bonds (distance) P-C4' energy: -90.308 flat angles C4'-P-C4' energy: -93.262 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -66.357 Dist. restrs. and SS energy: 11.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 846 Temperature: 0.900000 Total energy: -1884.503436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.503436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.563808 (E_RNA) where: Base-Base interactions energy: -1310.433 where: short stacking energy: -542.877 Base-Backbone interact. energy: -3.074 local terms energy: -577.056484 where: bonds (distance) C4'-P energy: -96.473 bonds (distance) P-C4' energy: -109.554 flat angles C4'-P-C4' energy: -120.391 flat angles P-C4'-P energy: -86.354 tors. eta vs tors. theta energy: -164.283 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 846 Temperature: 0.950000 Total energy: -1819.048392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.048392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.728511 (E_RNA) where: Base-Base interactions energy: -1272.105 where: short stacking energy: -514.547 Base-Backbone interact. energy: -3.782 local terms energy: -544.840929 where: bonds (distance) C4'-P energy: -105.187 bonds (distance) P-C4' energy: -90.354 flat angles C4'-P-C4' energy: -122.350 flat angles P-C4'-P energy: -77.963 tors. eta vs tors. theta energy: -148.986 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 846 Temperature: 1.000000 Total energy: -1761.252270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.252270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.733736 (E_RNA) where: Base-Base interactions energy: -1219.815 where: short stacking energy: -528.721 Base-Backbone interact. energy: -2.064 local terms energy: -539.854618 where: bonds (distance) C4'-P energy: -94.082 bonds (distance) P-C4' energy: -94.040 flat angles C4'-P-C4' energy: -107.382 flat angles P-C4'-P energy: -81.290 tors. eta vs tors. theta energy: -163.061 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 846 Temperature: 1.050000 Total energy: -1707.255037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.255037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.063047 (E_RNA) where: Base-Base interactions energy: -1202.171 where: short stacking energy: -469.579 Base-Backbone interact. energy: -1.682 local terms energy: -514.210894 where: bonds (distance) C4'-P energy: -87.820 bonds (distance) P-C4' energy: -107.452 flat angles C4'-P-C4' energy: -106.933 flat angles P-C4'-P energy: -69.209 tors. eta vs tors. theta energy: -142.796 Dist. restrs. and SS energy: 10.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 846 Temperature: 1.100000 Total energy: -1618.190200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.190200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.280898 (E_RNA) where: Base-Base interactions energy: -1134.963 where: short stacking energy: -466.010 Base-Backbone interact. energy: -0.291 local terms energy: -484.026805 where: bonds (distance) C4'-P energy: -82.956 bonds (distance) P-C4' energy: -105.268 flat angles C4'-P-C4' energy: -105.460 flat angles P-C4'-P energy: -63.468 tors. eta vs tors. theta energy: -126.875 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 846 Temperature: 1.150000 Total energy: -1547.027037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.027037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.222762 (E_RNA) where: Base-Base interactions energy: -1093.260 where: short stacking energy: -460.208 Base-Backbone interact. energy: 2.591 local terms energy: -458.553640 where: bonds (distance) C4'-P energy: -85.483 bonds (distance) P-C4' energy: -84.409 flat angles C4'-P-C4' energy: -95.675 flat angles P-C4'-P energy: -58.982 tors. eta vs tors. theta energy: -134.005 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 846 Temperature: 1.200000 Total energy: -1437.488605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.488605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.254902 (E_RNA) where: Base-Base interactions energy: -1007.226 where: short stacking energy: -414.700 Base-Backbone interact. energy: -3.064 local terms energy: -429.964520 where: bonds (distance) C4'-P energy: -63.803 bonds (distance) P-C4' energy: -79.534 flat angles C4'-P-C4' energy: -101.650 flat angles P-C4'-P energy: -67.966 tors. eta vs tors. theta energy: -117.010 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 846 Temperature: 1.250000 Total energy: -1373.822701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.822701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.372715 (E_RNA) where: Base-Base interactions energy: -953.774 where: short stacking energy: -385.080 Base-Backbone interact. energy: -3.312 local terms energy: -420.286438 where: bonds (distance) C4'-P energy: -86.254 bonds (distance) P-C4' energy: -86.508 flat angles C4'-P-C4' energy: -98.632 flat angles P-C4'-P energy: -50.360 tors. eta vs tors. theta energy: -98.533 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 846 Temperature: 1.300000 Total energy: -1349.571491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.571491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.130358 (E_RNA) where: Base-Base interactions energy: -911.569 where: short stacking energy: -367.360 Base-Backbone interact. energy: 0.664 local terms energy: -446.225424 where: bonds (distance) C4'-P energy: -98.142 bonds (distance) P-C4' energy: -85.057 flat angles C4'-P-C4' energy: -93.334 flat angles P-C4'-P energy: -56.037 tors. eta vs tors. theta energy: -113.656 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 846 Temperature: 1.350000 Total energy: -1190.231626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.231626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.508144 (E_RNA) where: Base-Base interactions energy: -826.277 where: short stacking energy: -320.995 Base-Backbone interact. energy: 3.902 local terms energy: -376.133406 where: bonds (distance) C4'-P energy: -74.784 bonds (distance) P-C4' energy: -80.662 flat angles C4'-P-C4' energy: -86.849 flat angles P-C4'-P energy: -55.436 tors. eta vs tors. theta energy: -78.402 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 847 Temperature: 0.900000 Total energy: -1910.298474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.298474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.905322 (E_RNA) where: Base-Base interactions energy: -1331.168 where: short stacking energy: -560.809 Base-Backbone interact. energy: -1.701 local terms energy: -584.036050 where: bonds (distance) C4'-P energy: -103.679 bonds (distance) P-C4' energy: -114.600 flat angles C4'-P-C4' energy: -117.005 flat angles P-C4'-P energy: -83.865 tors. eta vs tors. theta energy: -164.887 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 847 Temperature: 0.950000 Total energy: -1806.115797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.115797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.670049 (E_RNA) where: Base-Base interactions energy: -1249.439 where: short stacking energy: -517.075 Base-Backbone interact. energy: 0.467 local terms energy: -559.698578 where: bonds (distance) C4'-P energy: -91.572 bonds (distance) P-C4' energy: -106.763 flat angles C4'-P-C4' energy: -123.542 flat angles P-C4'-P energy: -82.709 tors. eta vs tors. theta energy: -155.113 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 847 Temperature: 1.000000 Total energy: -1772.304852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.304852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.797498 (E_RNA) where: Base-Base interactions energy: -1231.203 where: short stacking energy: -527.125 Base-Backbone interact. energy: -0.112 local terms energy: -542.483090 where: bonds (distance) C4'-P energy: -96.304 bonds (distance) P-C4' energy: -88.874 flat angles C4'-P-C4' energy: -119.284 flat angles P-C4'-P energy: -77.842 tors. eta vs tors. theta energy: -160.179 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 847 Temperature: 1.050000 Total energy: -1719.198662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.198662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.320192 (E_RNA) where: Base-Base interactions energy: -1210.782 where: short stacking energy: -480.323 Base-Backbone interact. energy: -1.019 local terms energy: -517.519204 where: bonds (distance) C4'-P energy: -91.071 bonds (distance) P-C4' energy: -95.760 flat angles C4'-P-C4' energy: -117.097 flat angles P-C4'-P energy: -71.823 tors. eta vs tors. theta energy: -141.768 Dist. restrs. and SS energy: 10.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 847 Temperature: 1.100000 Total energy: -1624.550086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.550086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.262655 (E_RNA) where: Base-Base interactions energy: -1146.576 where: short stacking energy: -473.638 Base-Backbone interact. energy: 1.654 local terms energy: -481.339900 where: bonds (distance) C4'-P energy: -81.624 bonds (distance) P-C4' energy: -88.719 flat angles C4'-P-C4' energy: -118.121 flat angles P-C4'-P energy: -59.770 tors. eta vs tors. theta energy: -133.106 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 847 Temperature: 1.150000 Total energy: -1521.941049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.941049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.959827 (E_RNA) where: Base-Base interactions energy: -1064.411 where: short stacking energy: -430.465 Base-Backbone interact. energy: -2.812 local terms energy: -455.736950 where: bonds (distance) C4'-P energy: -90.768 bonds (distance) P-C4' energy: -85.064 flat angles C4'-P-C4' energy: -103.838 flat angles P-C4'-P energy: -60.306 tors. eta vs tors. theta energy: -115.761 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 847 Temperature: 1.200000 Total energy: -1480.655435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.655435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.496330 (E_RNA) where: Base-Base interactions energy: -1034.261 where: short stacking energy: -403.620 Base-Backbone interact. energy: 0.070 local terms energy: -449.304681 where: bonds (distance) C4'-P energy: -88.291 bonds (distance) P-C4' energy: -88.131 flat angles C4'-P-C4' energy: -93.641 flat angles P-C4'-P energy: -62.469 tors. eta vs tors. theta energy: -116.773 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 847 Temperature: 1.250000 Total energy: -1401.042953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.042953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.573078 (E_RNA) where: Base-Base interactions energy: -990.236 where: short stacking energy: -391.585 Base-Backbone interact. energy: 1.135 local terms energy: -424.472834 where: bonds (distance) C4'-P energy: -82.216 bonds (distance) P-C4' energy: -83.414 flat angles C4'-P-C4' energy: -95.119 flat angles P-C4'-P energy: -57.533 tors. eta vs tors. theta energy: -106.191 Dist. restrs. and SS energy: 12.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 847 Temperature: 1.300000 Total energy: -1351.211204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.211204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.597614 (E_RNA) where: Base-Base interactions energy: -924.479 where: short stacking energy: -375.839 Base-Backbone interact. energy: -1.495 local terms energy: -427.623879 where: bonds (distance) C4'-P energy: -79.368 bonds (distance) P-C4' energy: -89.654 flat angles C4'-P-C4' energy: -99.421 flat angles P-C4'-P energy: -58.980 tors. eta vs tors. theta energy: -100.202 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 847 Temperature: 1.350000 Total energy: -1206.695411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.695411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.533167 (E_RNA) where: Base-Base interactions energy: -817.406 where: short stacking energy: -314.062 Base-Backbone interact. energy: 1.896 local terms energy: -397.023052 where: bonds (distance) C4'-P energy: -82.883 bonds (distance) P-C4' energy: -102.900 flat angles C4'-P-C4' energy: -94.381 flat angles P-C4'-P energy: -49.234 tors. eta vs tors. theta energy: -67.626 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 848 Temperature: 0.900000 Total energy: -1842.432789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.432789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.511370 (E_RNA) where: Base-Base interactions energy: -1289.210 where: short stacking energy: -536.473 Base-Backbone interact. energy: -2.423 local terms energy: -552.878247 where: bonds (distance) C4'-P energy: -108.050 bonds (distance) P-C4' energy: -96.798 flat angles C4'-P-C4' energy: -114.074 flat angles P-C4'-P energy: -77.214 tors. eta vs tors. theta energy: -156.742 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 848 Temperature: 0.950000 Total energy: -1838.187519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.187519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.007964 (E_RNA) where: Base-Base interactions energy: -1282.447 where: short stacking energy: -546.470 Base-Backbone interact. energy: -0.522 local terms energy: -562.038521 where: bonds (distance) C4'-P energy: -94.761 bonds (distance) P-C4' energy: -99.783 flat angles C4'-P-C4' energy: -130.026 flat angles P-C4'-P energy: -71.719 tors. eta vs tors. theta energy: -165.750 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 848 Temperature: 1.000000 Total energy: -1785.005709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.005709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.948860 (E_RNA) where: Base-Base interactions energy: -1262.756 where: short stacking energy: -516.549 Base-Backbone interact. energy: 1.162 local terms energy: -532.355340 where: bonds (distance) C4'-P energy: -99.819 bonds (distance) P-C4' energy: -101.222 flat angles C4'-P-C4' energy: -116.705 flat angles P-C4'-P energy: -66.517 tors. eta vs tors. theta energy: -148.093 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 848 Temperature: 1.050000 Total energy: -1688.642975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.642975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.013254 (E_RNA) where: Base-Base interactions energy: -1181.479 where: short stacking energy: -485.657 Base-Backbone interact. energy: -0.745 local terms energy: -507.789323 where: bonds (distance) C4'-P energy: -80.371 bonds (distance) P-C4' energy: -94.820 flat angles C4'-P-C4' energy: -104.682 flat angles P-C4'-P energy: -80.824 tors. eta vs tors. theta energy: -147.092 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 848 Temperature: 1.100000 Total energy: -1641.709934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.709934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.995809 (E_RNA) where: Base-Base interactions energy: -1164.107 where: short stacking energy: -481.813 Base-Backbone interact. energy: 3.019 local terms energy: -482.907954 where: bonds (distance) C4'-P energy: -79.714 bonds (distance) P-C4' energy: -91.439 flat angles C4'-P-C4' energy: -110.285 flat angles P-C4'-P energy: -70.140 tors. eta vs tors. theta energy: -131.330 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 848 Temperature: 1.150000 Total energy: -1535.407513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.407513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.470679 (E_RNA) where: Base-Base interactions energy: -1084.826 where: short stacking energy: -471.971 Base-Backbone interact. energy: -3.898 local terms energy: -448.747259 where: bonds (distance) C4'-P energy: -81.337 bonds (distance) P-C4' energy: -89.082 flat angles C4'-P-C4' energy: -102.136 flat angles P-C4'-P energy: -56.170 tors. eta vs tors. theta energy: -120.022 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 848 Temperature: 1.200000 Total energy: -1462.578060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.578060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.822554 (E_RNA) where: Base-Base interactions energy: -1023.021 where: short stacking energy: -416.590 Base-Backbone interact. energy: -1.708 local terms energy: -448.093915 where: bonds (distance) C4'-P energy: -79.803 bonds (distance) P-C4' energy: -89.899 flat angles C4'-P-C4' energy: -90.510 flat angles P-C4'-P energy: -64.970 tors. eta vs tors. theta energy: -122.913 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 848 Temperature: 1.250000 Total energy: -1375.083468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.083468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.315864 (E_RNA) where: Base-Base interactions energy: -970.323 where: short stacking energy: -374.003 Base-Backbone interact. energy: 1.298 local terms energy: -408.291142 where: bonds (distance) C4'-P energy: -97.248 bonds (distance) P-C4' energy: -75.855 flat angles C4'-P-C4' energy: -78.692 flat angles P-C4'-P energy: -54.910 tors. eta vs tors. theta energy: -101.587 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 848 Temperature: 1.300000 Total energy: -1298.574556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.574556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.787025 (E_RNA) where: Base-Base interactions energy: -922.898 where: short stacking energy: -367.911 Base-Backbone interact. energy: -2.537 local terms energy: -382.351930 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -79.135 flat angles C4'-P-C4' energy: -91.476 flat angles P-C4'-P energy: -55.712 tors. eta vs tors. theta energy: -92.593 Dist. restrs. and SS energy: 9.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 848 Temperature: 1.350000 Total energy: -1256.120431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.120431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.965002 (E_RNA) where: Base-Base interactions energy: -902.983 where: short stacking energy: -371.827 Base-Backbone interact. energy: -0.559 local terms energy: -361.422970 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -83.953 flat angles C4'-P-C4' energy: -89.173 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -86.118 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 849 Temperature: 0.900000 Total energy: -1841.956480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.956480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.298603 (E_RNA) where: Base-Base interactions energy: -1278.705 where: short stacking energy: -524.263 Base-Backbone interact. energy: -1.344 local terms energy: -563.248998 where: bonds (distance) C4'-P energy: -104.936 bonds (distance) P-C4' energy: -104.518 flat angles C4'-P-C4' energy: -123.930 flat angles P-C4'-P energy: -84.087 tors. eta vs tors. theta energy: -145.777 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 849 Temperature: 0.950000 Total energy: -1849.862649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.862649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.365598 (E_RNA) where: Base-Base interactions energy: -1284.146 where: short stacking energy: -540.607 Base-Backbone interact. energy: -2.605 local terms energy: -569.614562 where: bonds (distance) C4'-P energy: -100.903 bonds (distance) P-C4' energy: -104.168 flat angles C4'-P-C4' energy: -117.108 flat angles P-C4'-P energy: -79.652 tors. eta vs tors. theta energy: -167.783 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 849 Temperature: 1.000000 Total energy: -1756.319177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.319177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.283897 (E_RNA) where: Base-Base interactions energy: -1230.560 where: short stacking energy: -524.421 Base-Backbone interact. energy: 0.206 local terms energy: -535.930348 where: bonds (distance) C4'-P energy: -87.722 bonds (distance) P-C4' energy: -105.898 flat angles C4'-P-C4' energy: -117.163 flat angles P-C4'-P energy: -67.599 tors. eta vs tors. theta energy: -157.547 Dist. restrs. and SS energy: 9.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 849 Temperature: 1.050000 Total energy: -1713.737654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.737654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.849931 (E_RNA) where: Base-Base interactions energy: -1198.887 where: short stacking energy: -504.481 Base-Backbone interact. energy: -1.608 local terms energy: -514.355618 where: bonds (distance) C4'-P energy: -92.426 bonds (distance) P-C4' energy: -85.930 flat angles C4'-P-C4' energy: -118.753 flat angles P-C4'-P energy: -69.976 tors. eta vs tors. theta energy: -147.270 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 849 Temperature: 1.100000 Total energy: -1618.387723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.387723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.900285 (E_RNA) where: Base-Base interactions energy: -1125.466 where: short stacking energy: -468.096 Base-Backbone interact. energy: 0.551 local terms energy: -494.985290 where: bonds (distance) C4'-P energy: -93.017 bonds (distance) P-C4' energy: -96.152 flat angles C4'-P-C4' energy: -108.414 flat angles P-C4'-P energy: -66.630 tors. eta vs tors. theta energy: -130.772 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 849 Temperature: 1.150000 Total energy: -1547.278661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.278661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.838841 (E_RNA) where: Base-Base interactions energy: -1079.483 where: short stacking energy: -440.067 Base-Backbone interact. energy: -2.409 local terms energy: -467.947344 where: bonds (distance) C4'-P energy: -105.056 bonds (distance) P-C4' energy: -82.145 flat angles C4'-P-C4' energy: -95.763 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -125.351 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 849 Temperature: 1.200000 Total energy: -1511.527936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.527936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.346842 (E_RNA) where: Base-Base interactions energy: -1024.971 where: short stacking energy: -431.053 Base-Backbone interact. energy: -2.665 local terms energy: -490.710216 where: bonds (distance) C4'-P energy: -85.378 bonds (distance) P-C4' energy: -99.045 flat angles C4'-P-C4' energy: -106.098 flat angles P-C4'-P energy: -63.353 tors. eta vs tors. theta energy: -136.837 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 849 Temperature: 1.250000 Total energy: -1408.041147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.041147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.702695 (E_RNA) where: Base-Base interactions energy: -988.770 where: short stacking energy: -403.152 Base-Backbone interact. energy: 2.975 local terms energy: -424.907996 where: bonds (distance) C4'-P energy: -81.830 bonds (distance) P-C4' energy: -93.878 flat angles C4'-P-C4' energy: -87.082 flat angles P-C4'-P energy: -54.449 tors. eta vs tors. theta energy: -107.670 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 849 Temperature: 1.300000 Total energy: -1293.157873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.157873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.069939 (E_RNA) where: Base-Base interactions energy: -892.242 where: short stacking energy: -349.568 Base-Backbone interact. energy: -4.689 local terms energy: -402.139004 where: bonds (distance) C4'-P energy: -91.424 bonds (distance) P-C4' energy: -81.507 flat angles C4'-P-C4' energy: -88.470 flat angles P-C4'-P energy: -51.650 tors. eta vs tors. theta energy: -89.089 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 849 Temperature: 1.350000 Total energy: -1203.951853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.951853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.212007 (E_RNA) where: Base-Base interactions energy: -815.734 where: short stacking energy: -310.712 Base-Backbone interact. energy: 1.875 local terms energy: -398.352792 where: bonds (distance) C4'-P energy: -72.870 bonds (distance) P-C4' energy: -105.061 flat angles C4'-P-C4' energy: -92.330 flat angles P-C4'-P energy: -52.260 tors. eta vs tors. theta energy: -75.833 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 850 Temperature: 0.900000 Total energy: -1880.685617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.685617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.814277 (E_RNA) where: Base-Base interactions energy: -1307.247 where: short stacking energy: -534.874 Base-Backbone interact. energy: -1.181 local terms energy: -579.386464 where: bonds (distance) C4'-P energy: -105.440 bonds (distance) P-C4' energy: -116.090 flat angles C4'-P-C4' energy: -126.586 flat angles P-C4'-P energy: -72.240 tors. eta vs tors. theta energy: -159.031 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 850 Temperature: 0.950000 Total energy: -1825.033965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.033965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.958500 (E_RNA) where: Base-Base interactions energy: -1269.418 where: short stacking energy: -522.262 Base-Backbone interact. energy: 0.812 local terms energy: -557.352116 where: bonds (distance) C4'-P energy: -100.787 bonds (distance) P-C4' energy: -105.835 flat angles C4'-P-C4' energy: -112.756 flat angles P-C4'-P energy: -87.567 tors. eta vs tors. theta energy: -150.407 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 850 Temperature: 1.000000 Total energy: -1754.516639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.516639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.574774 (E_RNA) where: Base-Base interactions energy: -1220.747 where: short stacking energy: -514.502 Base-Backbone interact. energy: -3.730 local terms energy: -540.097885 where: bonds (distance) C4'-P energy: -89.836 bonds (distance) P-C4' energy: -112.315 flat angles C4'-P-C4' energy: -115.999 flat angles P-C4'-P energy: -70.555 tors. eta vs tors. theta energy: -151.394 Dist. restrs. and SS energy: 10.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 850 Temperature: 1.050000 Total energy: -1715.580896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.580896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.488412 (E_RNA) where: Base-Base interactions energy: -1180.861 where: short stacking energy: -491.889 Base-Backbone interact. energy: 0.135 local terms energy: -535.762373 where: bonds (distance) C4'-P energy: -90.018 bonds (distance) P-C4' energy: -99.305 flat angles C4'-P-C4' energy: -109.613 flat angles P-C4'-P energy: -82.067 tors. eta vs tors. theta energy: -154.758 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 850 Temperature: 1.100000 Total energy: -1653.926217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.926217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.243847 (E_RNA) where: Base-Base interactions energy: -1150.153 where: short stacking energy: -441.329 Base-Backbone interact. energy: -0.796 local terms energy: -505.294316 where: bonds (distance) C4'-P energy: -98.838 bonds (distance) P-C4' energy: -81.621 flat angles C4'-P-C4' energy: -108.741 flat angles P-C4'-P energy: -79.348 tors. eta vs tors. theta energy: -136.747 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 850 Temperature: 1.150000 Total energy: -1521.253551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.253551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.651278 (E_RNA) where: Base-Base interactions energy: -1069.943 where: short stacking energy: -440.519 Base-Backbone interact. energy: 4.498 local terms energy: -457.206843 where: bonds (distance) C4'-P energy: -99.078 bonds (distance) P-C4' energy: -79.307 flat angles C4'-P-C4' energy: -102.888 flat angles P-C4'-P energy: -55.998 tors. eta vs tors. theta energy: -119.935 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 850 Temperature: 1.200000 Total energy: -1507.824382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.824382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.904089 (E_RNA) where: Base-Base interactions energy: -1054.367 where: short stacking energy: -431.443 Base-Backbone interact. energy: -2.434 local terms energy: -457.102847 where: bonds (distance) C4'-P energy: -81.066 bonds (distance) P-C4' energy: -86.343 flat angles C4'-P-C4' energy: -95.593 flat angles P-C4'-P energy: -64.166 tors. eta vs tors. theta energy: -129.935 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 850 Temperature: 1.250000 Total energy: -1420.215617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.215617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.115068 (E_RNA) where: Base-Base interactions energy: -994.772 where: short stacking energy: -410.832 Base-Backbone interact. energy: 3.034 local terms energy: -430.377168 where: bonds (distance) C4'-P energy: -90.376 bonds (distance) P-C4' energy: -70.584 flat angles C4'-P-C4' energy: -98.517 flat angles P-C4'-P energy: -64.169 tors. eta vs tors. theta energy: -106.731 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 850 Temperature: 1.300000 Total energy: -1336.341659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.341659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.511400 (E_RNA) where: Base-Base interactions energy: -938.609 where: short stacking energy: -369.248 Base-Backbone interact. energy: 1.797 local terms energy: -407.698841 where: bonds (distance) C4'-P energy: -82.149 bonds (distance) P-C4' energy: -91.044 flat angles C4'-P-C4' energy: -82.154 flat angles P-C4'-P energy: -63.294 tors. eta vs tors. theta energy: -89.058 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 850 Temperature: 1.350000 Total energy: -1226.700617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.700617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.910203 (E_RNA) where: Base-Base interactions energy: -833.210 where: short stacking energy: -315.862 Base-Backbone interact. energy: 3.955 local terms energy: -402.654555 where: bonds (distance) C4'-P energy: -95.374 bonds (distance) P-C4' energy: -96.252 flat angles C4'-P-C4' energy: -83.790 flat angles P-C4'-P energy: -49.150 tors. eta vs tors. theta energy: -78.088 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 851 Temperature: 0.900000 Total energy: -1888.521495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.521495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.098322 (E_RNA) where: Base-Base interactions energy: -1319.867 where: short stacking energy: -547.709 Base-Backbone interact. energy: 0.958 local terms energy: -577.189257 where: bonds (distance) C4'-P energy: -101.083 bonds (distance) P-C4' energy: -106.831 flat angles C4'-P-C4' energy: -118.393 flat angles P-C4'-P energy: -84.315 tors. eta vs tors. theta energy: -166.567 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 851 Temperature: 0.950000 Total energy: -1805.256999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.256999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.186042 (E_RNA) where: Base-Base interactions energy: -1262.778 where: short stacking energy: -524.273 Base-Backbone interact. energy: -4.009 local terms energy: -539.399409 where: bonds (distance) C4'-P energy: -98.588 bonds (distance) P-C4' energy: -101.120 flat angles C4'-P-C4' energy: -122.847 flat angles P-C4'-P energy: -67.302 tors. eta vs tors. theta energy: -149.542 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 851 Temperature: 1.000000 Total energy: -1750.371616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.371616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.908014 (E_RNA) where: Base-Base interactions energy: -1222.295 where: short stacking energy: -510.141 Base-Backbone interact. energy: -1.046 local terms energy: -535.566674 where: bonds (distance) C4'-P energy: -81.967 bonds (distance) P-C4' energy: -99.159 flat angles C4'-P-C4' energy: -121.379 flat angles P-C4'-P energy: -86.274 tors. eta vs tors. theta energy: -146.789 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 851 Temperature: 1.050000 Total energy: -1734.085140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.085140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.159942 (E_RNA) where: Base-Base interactions energy: -1208.544 where: short stacking energy: -510.182 Base-Backbone interact. energy: -2.354 local terms energy: -525.261722 where: bonds (distance) C4'-P energy: -88.423 bonds (distance) P-C4' energy: -102.376 flat angles C4'-P-C4' energy: -110.493 flat angles P-C4'-P energy: -78.395 tors. eta vs tors. theta energy: -145.575 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 851 Temperature: 1.100000 Total energy: -1629.767435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.767435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.801567 (E_RNA) where: Base-Base interactions energy: -1159.315 where: short stacking energy: -460.575 Base-Backbone interact. energy: -0.182 local terms energy: -472.305131 where: bonds (distance) C4'-P energy: -77.130 bonds (distance) P-C4' energy: -88.347 flat angles C4'-P-C4' energy: -103.701 flat angles P-C4'-P energy: -66.047 tors. eta vs tors. theta energy: -137.080 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 851 Temperature: 1.150000 Total energy: -1488.476026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.476026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.978409 (E_RNA) where: Base-Base interactions energy: -1029.068 where: short stacking energy: -413.817 Base-Backbone interact. energy: 1.245 local terms energy: -462.155552 where: bonds (distance) C4'-P energy: -84.166 bonds (distance) P-C4' energy: -98.775 flat angles C4'-P-C4' energy: -106.527 flat angles P-C4'-P energy: -68.765 tors. eta vs tors. theta energy: -103.923 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 851 Temperature: 1.200000 Total energy: -1469.862659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.862659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.180884 (E_RNA) where: Base-Base interactions energy: -998.329 where: short stacking energy: -430.376 Base-Backbone interact. energy: -1.305 local terms energy: -479.546381 where: bonds (distance) C4'-P energy: -103.624 bonds (distance) P-C4' energy: -99.134 flat angles C4'-P-C4' energy: -100.721 flat angles P-C4'-P energy: -51.313 tors. eta vs tors. theta energy: -124.753 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 851 Temperature: 1.250000 Total energy: -1440.550334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.550334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.613873 (E_RNA) where: Base-Base interactions energy: -985.923 where: short stacking energy: -399.881 Base-Backbone interact. energy: 2.477 local terms energy: -458.167584 where: bonds (distance) C4'-P energy: -79.727 bonds (distance) P-C4' energy: -83.739 flat angles C4'-P-C4' energy: -109.742 flat angles P-C4'-P energy: -71.747 tors. eta vs tors. theta energy: -113.213 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 851 Temperature: 1.300000 Total energy: -1302.716325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.716325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.509592 (E_RNA) where: Base-Base interactions energy: -927.409 where: short stacking energy: -375.640 Base-Backbone interact. energy: 2.691 local terms energy: -381.791156 where: bonds (distance) C4'-P energy: -83.287 bonds (distance) P-C4' energy: -69.932 flat angles C4'-P-C4' energy: -85.872 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -98.843 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 851 Temperature: 1.350000 Total energy: -1233.847002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.847002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.477386 (E_RNA) where: Base-Base interactions energy: -856.382 where: short stacking energy: -357.890 Base-Backbone interact. energy: -0.223 local terms energy: -381.872555 where: bonds (distance) C4'-P energy: -85.453 bonds (distance) P-C4' energy: -64.601 flat angles C4'-P-C4' energy: -80.216 flat angles P-C4'-P energy: -50.398 tors. eta vs tors. theta energy: -101.204 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 852 Temperature: 0.900000 Total energy: -1880.329227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.329227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.721505 (E_RNA) where: Base-Base interactions energy: -1319.613 where: short stacking energy: -564.383 Base-Backbone interact. energy: 0.970 local terms energy: -568.078305 where: bonds (distance) C4'-P energy: -100.235 bonds (distance) P-C4' energy: -98.411 flat angles C4'-P-C4' energy: -120.725 flat angles P-C4'-P energy: -78.099 tors. eta vs tors. theta energy: -170.608 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 852 Temperature: 0.950000 Total energy: -1813.910440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.910440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.803719 (E_RNA) where: Base-Base interactions energy: -1267.894 where: short stacking energy: -509.269 Base-Backbone interact. energy: 0.114 local terms energy: -547.024400 where: bonds (distance) C4'-P energy: -99.234 bonds (distance) P-C4' energy: -114.991 flat angles C4'-P-C4' energy: -104.805 flat angles P-C4'-P energy: -82.488 tors. eta vs tors. theta energy: -145.506 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 852 Temperature: 1.000000 Total energy: -1751.804983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.804983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.085657 (E_RNA) where: Base-Base interactions energy: -1233.678 where: short stacking energy: -509.843 Base-Backbone interact. energy: -2.756 local terms energy: -524.651315 where: bonds (distance) C4'-P energy: -93.133 bonds (distance) P-C4' energy: -96.910 flat angles C4'-P-C4' energy: -118.986 flat angles P-C4'-P energy: -77.151 tors. eta vs tors. theta energy: -138.470 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 852 Temperature: 1.050000 Total energy: -1736.569764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.569764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.092854 (E_RNA) where: Base-Base interactions energy: -1177.952 where: short stacking energy: -507.572 Base-Backbone interact. energy: -0.147 local terms energy: -560.994555 where: bonds (distance) C4'-P energy: -93.772 bonds (distance) P-C4' energy: -106.159 flat angles C4'-P-C4' energy: -116.994 flat angles P-C4'-P energy: -79.169 tors. eta vs tors. theta energy: -164.901 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 852 Temperature: 1.100000 Total energy: -1665.692913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.692913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.083750 (E_RNA) where: Base-Base interactions energy: -1177.171 where: short stacking energy: -473.266 Base-Backbone interact. energy: -1.029 local terms energy: -488.884332 where: bonds (distance) C4'-P energy: -82.544 bonds (distance) P-C4' energy: -100.267 flat angles C4'-P-C4' energy: -103.959 flat angles P-C4'-P energy: -60.376 tors. eta vs tors. theta energy: -141.738 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 852 Temperature: 1.150000 Total energy: -1516.638113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.638113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.319368 (E_RNA) where: Base-Base interactions energy: -1026.307 where: short stacking energy: -427.812 Base-Backbone interact. energy: -2.199 local terms energy: -489.813417 where: bonds (distance) C4'-P energy: -101.607 bonds (distance) P-C4' energy: -91.614 flat angles C4'-P-C4' energy: -101.684 flat angles P-C4'-P energy: -66.685 tors. eta vs tors. theta energy: -128.223 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 852 Temperature: 1.200000 Total energy: -1484.956650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.956650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.193949 (E_RNA) where: Base-Base interactions energy: -1015.707 where: short stacking energy: -421.595 Base-Backbone interact. energy: -2.283 local terms energy: -475.204557 where: bonds (distance) C4'-P energy: -85.256 bonds (distance) P-C4' energy: -81.664 flat angles C4'-P-C4' energy: -114.013 flat angles P-C4'-P energy: -69.273 tors. eta vs tors. theta energy: -124.997 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 852 Temperature: 1.250000 Total energy: -1392.098245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.098245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.637337 (E_RNA) where: Base-Base interactions energy: -983.376 where: short stacking energy: -375.288 Base-Backbone interact. energy: 0.772 local terms energy: -412.033275 where: bonds (distance) C4'-P energy: -78.034 bonds (distance) P-C4' energy: -99.006 flat angles C4'-P-C4' energy: -89.304 flat angles P-C4'-P energy: -52.775 tors. eta vs tors. theta energy: -92.914 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 852 Temperature: 1.300000 Total energy: -1304.539157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.539157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.307127 (E_RNA) where: Base-Base interactions energy: -924.226 where: short stacking energy: -358.977 Base-Backbone interact. energy: -2.081 local terms energy: -389.000500 where: bonds (distance) C4'-P energy: -84.021 bonds (distance) P-C4' energy: -79.777 flat angles C4'-P-C4' energy: -84.409 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -97.126 Dist. restrs. and SS energy: 10.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 852 Temperature: 1.350000 Total energy: -1192.139888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.139888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.534138 (E_RNA) where: Base-Base interactions energy: -852.217 where: short stacking energy: -323.341 Base-Backbone interact. energy: 6.379 local terms energy: -352.696199 where: bonds (distance) C4'-P energy: -87.035 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -95.053 flat angles P-C4'-P energy: -53.465 tors. eta vs tors. theta energy: -58.709 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 853 Temperature: 0.900000 Total energy: -1868.247847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.247847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.463134 (E_RNA) where: Base-Base interactions energy: -1317.072 where: short stacking energy: -568.344 Base-Backbone interact. energy: -0.309 local terms energy: -558.082423 where: bonds (distance) C4'-P energy: -91.314 bonds (distance) P-C4' energy: -106.307 flat angles C4'-P-C4' energy: -120.588 flat angles P-C4'-P energy: -75.196 tors. eta vs tors. theta energy: -164.677 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 853 Temperature: 0.950000 Total energy: -1805.931624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.931624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.532819 (E_RNA) where: Base-Base interactions energy: -1277.201 where: short stacking energy: -504.366 Base-Backbone interact. energy: -0.689 local terms energy: -537.642738 where: bonds (distance) C4'-P energy: -99.210 bonds (distance) P-C4' energy: -115.458 flat angles C4'-P-C4' energy: -105.461 flat angles P-C4'-P energy: -73.836 tors. eta vs tors. theta energy: -143.678 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 853 Temperature: 1.000000 Total energy: -1781.888562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.888562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.349834 (E_RNA) where: Base-Base interactions energy: -1243.902 where: short stacking energy: -513.931 Base-Backbone interact. energy: -5.166 local terms energy: -534.281445 where: bonds (distance) C4'-P energy: -94.150 bonds (distance) P-C4' energy: -103.096 flat angles C4'-P-C4' energy: -117.360 flat angles P-C4'-P energy: -78.135 tors. eta vs tors. theta energy: -141.540 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 853 Temperature: 1.050000 Total energy: -1727.759615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.759615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.889789 (E_RNA) where: Base-Base interactions energy: -1219.889 where: short stacking energy: -515.174 Base-Backbone interact. energy: -0.670 local terms energy: -509.330514 where: bonds (distance) C4'-P energy: -79.916 bonds (distance) P-C4' energy: -91.949 flat angles C4'-P-C4' energy: -112.604 flat angles P-C4'-P energy: -79.227 tors. eta vs tors. theta energy: -145.636 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 853 Temperature: 1.100000 Total energy: -1632.463814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.463814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.159138 (E_RNA) where: Base-Base interactions energy: -1141.378 where: short stacking energy: -465.584 Base-Backbone interact. energy: 1.868 local terms energy: -495.648973 where: bonds (distance) C4'-P energy: -88.652 bonds (distance) P-C4' energy: -89.077 flat angles C4'-P-C4' energy: -103.240 flat angles P-C4'-P energy: -72.313 tors. eta vs tors. theta energy: -142.366 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 853 Temperature: 1.150000 Total energy: -1540.039296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.039296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.750963 (E_RNA) where: Base-Base interactions energy: -1060.126 where: short stacking energy: -435.748 Base-Backbone interact. energy: -1.705 local terms energy: -480.920665 where: bonds (distance) C4'-P energy: -90.746 bonds (distance) P-C4' energy: -99.386 flat angles C4'-P-C4' energy: -108.164 flat angles P-C4'-P energy: -63.755 tors. eta vs tors. theta energy: -118.870 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 853 Temperature: 1.200000 Total energy: -1469.381907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.381907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.270600 (E_RNA) where: Base-Base interactions energy: -1009.314 where: short stacking energy: -436.577 Base-Backbone interact. energy: 0.404 local terms energy: -469.360377 where: bonds (distance) C4'-P energy: -79.903 bonds (distance) P-C4' energy: -95.973 flat angles C4'-P-C4' energy: -102.254 flat angles P-C4'-P energy: -65.489 tors. eta vs tors. theta energy: -125.742 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 853 Temperature: 1.250000 Total energy: -1437.597748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.597748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.329483 (E_RNA) where: Base-Base interactions energy: -990.553 where: short stacking energy: -402.612 Base-Backbone interact. energy: -1.064 local terms energy: -449.712610 where: bonds (distance) C4'-P energy: -90.803 bonds (distance) P-C4' energy: -97.378 flat angles C4'-P-C4' energy: -89.689 flat angles P-C4'-P energy: -59.690 tors. eta vs tors. theta energy: -112.152 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 853 Temperature: 1.300000 Total energy: -1305.471347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.471347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.394725 (E_RNA) where: Base-Base interactions energy: -897.335 where: short stacking energy: -348.739 Base-Backbone interact. energy: -2.563 local terms energy: -410.497354 where: bonds (distance) C4'-P energy: -64.275 bonds (distance) P-C4' energy: -102.594 flat angles C4'-P-C4' energy: -93.406 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -97.051 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 853 Temperature: 1.350000 Total energy: -1180.971798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.971798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.143837 (E_RNA) where: Base-Base interactions energy: -829.682 where: short stacking energy: -342.481 Base-Backbone interact. energy: 7.389 local terms energy: -371.850880 where: bonds (distance) C4'-P energy: -82.622 bonds (distance) P-C4' energy: -81.847 flat angles C4'-P-C4' energy: -90.645 flat angles P-C4'-P energy: -48.772 tors. eta vs tors. theta energy: -67.964 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 854 Temperature: 0.900000 Total energy: -1873.571116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.571116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.539099 (E_RNA) where: Base-Base interactions energy: -1308.881 where: short stacking energy: -552.525 Base-Backbone interact. energy: 0.887 local terms energy: -572.544503 where: bonds (distance) C4'-P energy: -107.801 bonds (distance) P-C4' energy: -95.936 flat angles C4'-P-C4' energy: -130.152 flat angles P-C4'-P energy: -82.610 tors. eta vs tors. theta energy: -156.046 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 854 Temperature: 0.950000 Total energy: -1803.255532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.255532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.105097 (E_RNA) where: Base-Base interactions energy: -1278.976 where: short stacking energy: -517.395 Base-Backbone interact. energy: -2.761 local terms energy: -531.367455 where: bonds (distance) C4'-P energy: -92.825 bonds (distance) P-C4' energy: -95.888 flat angles C4'-P-C4' energy: -116.705 flat angles P-C4'-P energy: -77.283 tors. eta vs tors. theta energy: -148.666 Dist. restrs. and SS energy: 9.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 854 Temperature: 1.000000 Total energy: -1789.967433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.967433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.713477 (E_RNA) where: Base-Base interactions energy: -1233.976 where: short stacking energy: -534.460 Base-Backbone interact. energy: -1.858 local terms energy: -554.879543 where: bonds (distance) C4'-P energy: -86.491 bonds (distance) P-C4' energy: -101.338 flat angles C4'-P-C4' energy: -122.265 flat angles P-C4'-P energy: -80.223 tors. eta vs tors. theta energy: -164.563 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 854 Temperature: 1.050000 Total energy: -1702.988624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.988624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.208181 (E_RNA) where: Base-Base interactions energy: -1189.694 where: short stacking energy: -477.922 Base-Backbone interact. energy: -1.825 local terms energy: -512.689945 where: bonds (distance) C4'-P energy: -97.310 bonds (distance) P-C4' energy: -93.796 flat angles C4'-P-C4' energy: -109.812 flat angles P-C4'-P energy: -72.598 tors. eta vs tors. theta energy: -139.174 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 854 Temperature: 1.100000 Total energy: -1659.778122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.778122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.984772 (E_RNA) where: Base-Base interactions energy: -1174.068 where: short stacking energy: -486.406 Base-Backbone interact. energy: 1.198 local terms energy: -489.114976 where: bonds (distance) C4'-P energy: -81.029 bonds (distance) P-C4' energy: -93.394 flat angles C4'-P-C4' energy: -100.252 flat angles P-C4'-P energy: -73.486 tors. eta vs tors. theta energy: -140.953 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 854 Temperature: 1.150000 Total energy: -1537.640509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.640509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.882221 (E_RNA) where: Base-Base interactions energy: -1057.988 where: short stacking energy: -435.810 Base-Backbone interact. energy: 1.026 local terms energy: -484.920612 where: bonds (distance) C4'-P energy: -86.664 bonds (distance) P-C4' energy: -91.962 flat angles C4'-P-C4' energy: -109.998 flat angles P-C4'-P energy: -72.133 tors. eta vs tors. theta energy: -124.163 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 854 Temperature: 1.200000 Total energy: -1466.031428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.031428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.850083 (E_RNA) where: Base-Base interactions energy: -1026.217 where: short stacking energy: -434.707 Base-Backbone interact. energy: -5.326 local terms energy: -437.307527 where: bonds (distance) C4'-P energy: -80.473 bonds (distance) P-C4' energy: -89.308 flat angles C4'-P-C4' energy: -101.231 flat angles P-C4'-P energy: -53.081 tors. eta vs tors. theta energy: -113.215 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 854 Temperature: 1.250000 Total energy: -1416.711482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.711482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.244789 (E_RNA) where: Base-Base interactions energy: -982.690 where: short stacking energy: -397.657 Base-Backbone interact. energy: -1.367 local terms energy: -441.187159 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -100.076 flat angles C4'-P-C4' energy: -112.353 flat angles P-C4'-P energy: -56.775 tors. eta vs tors. theta energy: -114.319 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 854 Temperature: 1.300000 Total energy: -1249.966379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.966379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.904704 (E_RNA) where: Base-Base interactions energy: -880.678 where: short stacking energy: -350.540 Base-Backbone interact. energy: 2.921 local terms energy: -376.147960 where: bonds (distance) C4'-P energy: -86.479 bonds (distance) P-C4' energy: -81.087 flat angles C4'-P-C4' energy: -87.773 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -74.335 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 854 Temperature: 1.350000 Total energy: -1264.517869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.517869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.102019 (E_RNA) where: Base-Base interactions energy: -861.617 where: short stacking energy: -342.172 Base-Backbone interact. energy: -2.580 local terms energy: -412.905062 where: bonds (distance) C4'-P energy: -72.154 bonds (distance) P-C4' energy: -83.377 flat angles C4'-P-C4' energy: -96.575 flat angles P-C4'-P energy: -52.719 tors. eta vs tors. theta energy: -108.079 Dist. restrs. and SS energy: 12.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 855 Temperature: 0.900000 Total energy: -1862.521844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.521844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.752848 (E_RNA) where: Base-Base interactions energy: -1301.974 where: short stacking energy: -533.464 Base-Backbone interact. energy: -1.971 local terms energy: -564.807768 where: bonds (distance) C4'-P energy: -89.597 bonds (distance) P-C4' energy: -109.020 flat angles C4'-P-C4' energy: -124.403 flat angles P-C4'-P energy: -81.738 tors. eta vs tors. theta energy: -160.050 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 855 Temperature: 0.950000 Total energy: -1822.116425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.116425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.694824 (E_RNA) where: Base-Base interactions energy: -1249.058 where: short stacking energy: -528.578 Base-Backbone interact. energy: -0.813 local terms energy: -573.823893 where: bonds (distance) C4'-P energy: -90.419 bonds (distance) P-C4' energy: -108.676 flat angles C4'-P-C4' energy: -127.810 flat angles P-C4'-P energy: -86.954 tors. eta vs tors. theta energy: -159.965 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 855 Temperature: 1.000000 Total energy: -1785.197610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.197610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.225404 (E_RNA) where: Base-Base interactions energy: -1270.273 where: short stacking energy: -517.291 Base-Backbone interact. energy: -2.874 local terms energy: -523.077967 where: bonds (distance) C4'-P energy: -93.400 bonds (distance) P-C4' energy: -96.628 flat angles C4'-P-C4' energy: -119.034 flat angles P-C4'-P energy: -73.835 tors. eta vs tors. theta energy: -140.181 Dist. restrs. and SS energy: 11.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 855 Temperature: 1.050000 Total energy: -1727.053008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.053008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.651271 (E_RNA) where: Base-Base interactions energy: -1198.793 where: short stacking energy: -493.681 Base-Backbone interact. energy: 0.114 local terms energy: -529.972582 where: bonds (distance) C4'-P energy: -91.924 bonds (distance) P-C4' energy: -103.079 flat angles C4'-P-C4' energy: -98.500 flat angles P-C4'-P energy: -88.451 tors. eta vs tors. theta energy: -148.018 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 855 Temperature: 1.100000 Total energy: -1596.257212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.257212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.166166 (E_RNA) where: Base-Base interactions energy: -1111.548 where: short stacking energy: -446.966 Base-Backbone interact. energy: -3.998 local terms energy: -481.620754 where: bonds (distance) C4'-P energy: -89.639 bonds (distance) P-C4' energy: -94.742 flat angles C4'-P-C4' energy: -98.273 flat angles P-C4'-P energy: -66.291 tors. eta vs tors. theta energy: -132.676 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 855 Temperature: 1.150000 Total energy: -1549.670145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.670145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.096361 (E_RNA) where: Base-Base interactions energy: -1097.016 where: short stacking energy: -444.224 Base-Backbone interact. energy: 6.727 local terms energy: -461.807116 where: bonds (distance) C4'-P energy: -87.440 bonds (distance) P-C4' energy: -77.091 flat angles C4'-P-C4' energy: -102.998 flat angles P-C4'-P energy: -66.674 tors. eta vs tors. theta energy: -127.604 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 855 Temperature: 1.200000 Total energy: -1438.627504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.627504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.154304 (E_RNA) where: Base-Base interactions energy: -1000.895 where: short stacking energy: -390.184 Base-Backbone interact. energy: -1.362 local terms energy: -438.897570 where: bonds (distance) C4'-P energy: -78.887 bonds (distance) P-C4' energy: -94.171 flat angles C4'-P-C4' energy: -91.134 flat angles P-C4'-P energy: -60.893 tors. eta vs tors. theta energy: -113.813 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 855 Temperature: 1.250000 Total energy: -1393.868612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.868612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.083314 (E_RNA) where: Base-Base interactions energy: -984.718 where: short stacking energy: -394.839 Base-Backbone interact. energy: -1.191 local terms energy: -415.174291 where: bonds (distance) C4'-P energy: -79.501 bonds (distance) P-C4' energy: -79.329 flat angles C4'-P-C4' energy: -80.022 flat angles P-C4'-P energy: -73.560 tors. eta vs tors. theta energy: -102.762 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 855 Temperature: 1.300000 Total energy: -1263.213743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.213743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.323106 (E_RNA) where: Base-Base interactions energy: -896.547 where: short stacking energy: -371.481 Base-Backbone interact. energy: -1.567 local terms energy: -371.208635 where: bonds (distance) C4'-P energy: -67.849 bonds (distance) P-C4' energy: -94.778 flat angles C4'-P-C4' energy: -78.716 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -84.355 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 855 Temperature: 1.350000 Total energy: -1248.792982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.792982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.718017 (E_RNA) where: Base-Base interactions energy: -899.493 where: short stacking energy: -346.549 Base-Backbone interact. energy: 0.384 local terms energy: -351.608775 where: bonds (distance) C4'-P energy: -69.721 bonds (distance) P-C4' energy: -84.830 flat angles C4'-P-C4' energy: -77.410 flat angles P-C4'-P energy: -46.856 tors. eta vs tors. theta energy: -72.792 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 856 Temperature: 0.900000 Total energy: -1856.081804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.081804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.055299 (E_RNA) where: Base-Base interactions energy: -1275.788 where: short stacking energy: -553.122 Base-Backbone interact. energy: -1.391 local terms energy: -579.876229 where: bonds (distance) C4'-P energy: -101.774 bonds (distance) P-C4' energy: -101.761 flat angles C4'-P-C4' energy: -119.835 flat angles P-C4'-P energy: -89.832 tors. eta vs tors. theta energy: -166.673 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 856 Temperature: 0.950000 Total energy: -1849.383475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.383475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.366428 (E_RNA) where: Base-Base interactions energy: -1285.674 where: short stacking energy: -538.696 Base-Backbone interact. energy: -0.207 local terms energy: -569.485340 where: bonds (distance) C4'-P energy: -112.214 bonds (distance) P-C4' energy: -104.113 flat angles C4'-P-C4' energy: -116.026 flat angles P-C4'-P energy: -83.603 tors. eta vs tors. theta energy: -153.530 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 856 Temperature: 1.000000 Total energy: -1772.649690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.649690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.865391 (E_RNA) where: Base-Base interactions energy: -1221.249 where: short stacking energy: -508.528 Base-Backbone interact. energy: 1.552 local terms energy: -563.168310 where: bonds (distance) C4'-P energy: -105.216 bonds (distance) P-C4' energy: -108.516 flat angles C4'-P-C4' energy: -119.677 flat angles P-C4'-P energy: -81.896 tors. eta vs tors. theta energy: -147.863 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 856 Temperature: 1.050000 Total energy: -1711.235096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.235096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.274756 (E_RNA) where: Base-Base interactions energy: -1218.923 where: short stacking energy: -505.259 Base-Backbone interact. energy: 0.890 local terms energy: -494.241355 where: bonds (distance) C4'-P energy: -92.806 bonds (distance) P-C4' energy: -90.568 flat angles C4'-P-C4' energy: -101.330 flat angles P-C4'-P energy: -62.562 tors. eta vs tors. theta energy: -146.975 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 856 Temperature: 1.100000 Total energy: -1550.206389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.206389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.881250 (E_RNA) where: Base-Base interactions energy: -1075.855 where: short stacking energy: -444.671 Base-Backbone interact. energy: -0.315 local terms energy: -477.711233 where: bonds (distance) C4'-P energy: -73.240 bonds (distance) P-C4' energy: -78.606 flat angles C4'-P-C4' energy: -118.486 flat angles P-C4'-P energy: -78.308 tors. eta vs tors. theta energy: -129.070 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 856 Temperature: 1.150000 Total energy: -1532.418410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.418410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.138209 (E_RNA) where: Base-Base interactions energy: -1059.633 where: short stacking energy: -451.413 Base-Backbone interact. energy: -1.339 local terms energy: -474.166451 where: bonds (distance) C4'-P energy: -87.617 bonds (distance) P-C4' energy: -96.144 flat angles C4'-P-C4' energy: -101.851 flat angles P-C4'-P energy: -63.476 tors. eta vs tors. theta energy: -125.077 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 856 Temperature: 1.200000 Total energy: -1438.840253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.840253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.584691 (E_RNA) where: Base-Base interactions energy: -994.365 where: short stacking energy: -413.970 Base-Backbone interact. energy: -1.704 local terms energy: -451.515369 where: bonds (distance) C4'-P energy: -93.578 bonds (distance) P-C4' energy: -81.707 flat angles C4'-P-C4' energy: -101.953 flat angles P-C4'-P energy: -66.398 tors. eta vs tors. theta energy: -107.880 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 856 Temperature: 1.250000 Total energy: -1340.686718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.686718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.371994 (E_RNA) where: Base-Base interactions energy: -968.120 where: short stacking energy: -382.758 Base-Backbone interact. energy: -4.739 local terms energy: -372.512953 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -74.804 flat angles C4'-P-C4' energy: -95.071 flat angles P-C4'-P energy: -48.309 tors. eta vs tors. theta energy: -93.070 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 856 Temperature: 1.300000 Total energy: -1226.588346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.588346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.025180 (E_RNA) where: Base-Base interactions energy: -840.502 where: short stacking energy: -336.613 Base-Backbone interact. energy: -1.118 local terms energy: -398.405127 where: bonds (distance) C4'-P energy: -90.134 bonds (distance) P-C4' energy: -90.751 flat angles C4'-P-C4' energy: -95.570 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -76.300 Dist. restrs. and SS energy: 13.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 856 Temperature: 1.350000 Total energy: -1185.635454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.635454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.373041 (E_RNA) where: Base-Base interactions energy: -813.592 where: short stacking energy: -308.165 Base-Backbone interact. energy: -0.348 local terms energy: -388.433201 where: bonds (distance) C4'-P energy: -76.489 bonds (distance) P-C4' energy: -84.561 flat angles C4'-P-C4' energy: -91.478 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -84.619 Dist. restrs. and SS energy: 16.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 857 Temperature: 0.900000 Total energy: -1864.129930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.129930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.030907 (E_RNA) where: Base-Base interactions energy: -1280.416 where: short stacking energy: -562.087 Base-Backbone interact. energy: -3.023 local terms energy: -581.592423 where: bonds (distance) C4'-P energy: -87.242 bonds (distance) P-C4' energy: -115.214 flat angles C4'-P-C4' energy: -122.021 flat angles P-C4'-P energy: -86.221 tors. eta vs tors. theta energy: -170.894 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 857 Temperature: 0.950000 Total energy: -1855.816327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.816327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.374390 (E_RNA) where: Base-Base interactions energy: -1308.387 where: short stacking energy: -550.286 Base-Backbone interact. energy: -1.663 local terms energy: -551.324676 where: bonds (distance) C4'-P energy: -97.131 bonds (distance) P-C4' energy: -96.015 flat angles C4'-P-C4' energy: -120.476 flat angles P-C4'-P energy: -79.065 tors. eta vs tors. theta energy: -158.637 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 857 Temperature: 1.000000 Total energy: -1762.101887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.101887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.587077 (E_RNA) where: Base-Base interactions energy: -1251.832 where: short stacking energy: -520.047 Base-Backbone interact. energy: -2.411 local terms energy: -517.343724 where: bonds (distance) C4'-P energy: -98.450 bonds (distance) P-C4' energy: -91.996 flat angles C4'-P-C4' energy: -114.864 flat angles P-C4'-P energy: -65.729 tors. eta vs tors. theta energy: -146.304 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 857 Temperature: 1.050000 Total energy: -1690.608930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.608930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.033320 (E_RNA) where: Base-Base interactions energy: -1167.594 where: short stacking energy: -477.784 Base-Backbone interact. energy: -1.058 local terms energy: -523.381731 where: bonds (distance) C4'-P energy: -103.832 bonds (distance) P-C4' energy: -93.864 flat angles C4'-P-C4' energy: -104.921 flat angles P-C4'-P energy: -76.733 tors. eta vs tors. theta energy: -144.032 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 857 Temperature: 1.100000 Total energy: -1561.419643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.419643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.377408 (E_RNA) where: Base-Base interactions energy: -1088.127 where: short stacking energy: -445.017 Base-Backbone interact. energy: -3.234 local terms energy: -473.016174 where: bonds (distance) C4'-P energy: -90.302 bonds (distance) P-C4' energy: -91.031 flat angles C4'-P-C4' energy: -99.484 flat angles P-C4'-P energy: -70.459 tors. eta vs tors. theta energy: -121.740 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 857 Temperature: 1.150000 Total energy: -1518.388993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.388993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.405473 (E_RNA) where: Base-Base interactions energy: -1055.385 where: short stacking energy: -431.514 Base-Backbone interact. energy: -1.417 local terms energy: -464.603358 where: bonds (distance) C4'-P energy: -82.964 bonds (distance) P-C4' energy: -98.964 flat angles C4'-P-C4' energy: -104.726 flat angles P-C4'-P energy: -59.010 tors. eta vs tors. theta energy: -118.941 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 857 Temperature: 1.200000 Total energy: -1482.759194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.759194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.081392 (E_RNA) where: Base-Base interactions energy: -1029.412 where: short stacking energy: -427.945 Base-Backbone interact. energy: -2.290 local terms energy: -462.379290 where: bonds (distance) C4'-P energy: -88.944 bonds (distance) P-C4' energy: -92.306 flat angles C4'-P-C4' energy: -96.812 flat angles P-C4'-P energy: -60.821 tors. eta vs tors. theta energy: -123.496 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 857 Temperature: 1.250000 Total energy: -1357.731867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.731867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.416367 (E_RNA) where: Base-Base interactions energy: -926.683 where: short stacking energy: -385.658 Base-Backbone interact. energy: -0.912 local terms energy: -434.821610 where: bonds (distance) C4'-P energy: -70.059 bonds (distance) P-C4' energy: -93.938 flat angles C4'-P-C4' energy: -98.241 flat angles P-C4'-P energy: -61.722 tors. eta vs tors. theta energy: -110.861 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 857 Temperature: 1.300000 Total energy: -1268.742140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.742140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.050914 (E_RNA) where: Base-Base interactions energy: -867.121 where: short stacking energy: -349.936 Base-Backbone interact. energy: -1.827 local terms energy: -405.103712 where: bonds (distance) C4'-P energy: -84.558 bonds (distance) P-C4' energy: -90.614 flat angles C4'-P-C4' energy: -95.015 flat angles P-C4'-P energy: -55.678 tors. eta vs tors. theta energy: -79.239 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 857 Temperature: 1.350000 Total energy: -1251.559295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.559295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.076911 (E_RNA) where: Base-Base interactions energy: -876.781 where: short stacking energy: -354.825 Base-Backbone interact. energy: -3.073 local terms energy: -378.223476 where: bonds (distance) C4'-P energy: -85.571 bonds (distance) P-C4' energy: -82.657 flat angles C4'-P-C4' energy: -77.026 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -91.399 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 858 Temperature: 0.900000 Total energy: -1867.925080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.925080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.729021 (E_RNA) where: Base-Base interactions energy: -1289.489 where: short stacking energy: -543.375 Base-Backbone interact. energy: -0.055 local terms energy: -585.185715 where: bonds (distance) C4'-P energy: -109.641 bonds (distance) P-C4' energy: -103.931 flat angles C4'-P-C4' energy: -120.544 flat angles P-C4'-P energy: -89.092 tors. eta vs tors. theta energy: -161.978 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 858 Temperature: 0.950000 Total energy: -1836.476167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.476167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.457485 (E_RNA) where: Base-Base interactions energy: -1259.942 where: short stacking energy: -541.881 Base-Backbone interact. energy: -1.888 local terms energy: -575.627428 where: bonds (distance) C4'-P energy: -108.047 bonds (distance) P-C4' energy: -114.423 flat angles C4'-P-C4' energy: -108.117 flat angles P-C4'-P energy: -80.357 tors. eta vs tors. theta energy: -164.683 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 858 Temperature: 1.000000 Total energy: -1751.345408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.345408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.802059 (E_RNA) where: Base-Base interactions energy: -1226.680 where: short stacking energy: -511.139 Base-Backbone interact. energy: 7.639 local terms energy: -541.761519 where: bonds (distance) C4'-P energy: -104.257 bonds (distance) P-C4' energy: -101.306 flat angles C4'-P-C4' energy: -113.054 flat angles P-C4'-P energy: -74.533 tors. eta vs tors. theta energy: -148.611 Dist. restrs. and SS energy: 9.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 858 Temperature: 1.050000 Total energy: -1712.779974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.779974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.955186 (E_RNA) where: Base-Base interactions energy: -1175.861 where: short stacking energy: -480.813 Base-Backbone interact. energy: -1.888 local terms energy: -537.206388 where: bonds (distance) C4'-P energy: -94.907 bonds (distance) P-C4' energy: -99.977 flat angles C4'-P-C4' energy: -116.732 flat angles P-C4'-P energy: -80.659 tors. eta vs tors. theta energy: -144.931 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 858 Temperature: 1.100000 Total energy: -1584.831399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.831399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.802827 (E_RNA) where: Base-Base interactions energy: -1093.641 where: short stacking energy: -459.792 Base-Backbone interact. energy: -1.056 local terms energy: -493.105792 where: bonds (distance) C4'-P energy: -91.636 bonds (distance) P-C4' energy: -101.543 flat angles C4'-P-C4' energy: -96.785 flat angles P-C4'-P energy: -81.097 tors. eta vs tors. theta energy: -122.045 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 858 Temperature: 1.150000 Total energy: -1540.111588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.111588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.165387 (E_RNA) where: Base-Base interactions energy: -1076.889 where: short stacking energy: -432.187 Base-Backbone interact. energy: 5.407 local terms energy: -471.683333 where: bonds (distance) C4'-P energy: -97.162 bonds (distance) P-C4' energy: -89.869 flat angles C4'-P-C4' energy: -104.477 flat angles P-C4'-P energy: -71.105 tors. eta vs tors. theta energy: -109.071 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 858 Temperature: 1.200000 Total energy: -1438.387776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.387776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.110416 (E_RNA) where: Base-Base interactions energy: -997.270 where: short stacking energy: -402.744 Base-Backbone interact. energy: -2.353 local terms energy: -447.487707 where: bonds (distance) C4'-P energy: -90.666 bonds (distance) P-C4' energy: -87.725 flat angles C4'-P-C4' energy: -95.485 flat angles P-C4'-P energy: -65.206 tors. eta vs tors. theta energy: -108.408 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 858 Temperature: 1.250000 Total energy: -1367.848701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.848701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.308570 (E_RNA) where: Base-Base interactions energy: -955.871 where: short stacking energy: -389.680 Base-Backbone interact. energy: 5.082 local terms energy: -421.519171 where: bonds (distance) C4'-P energy: -79.859 bonds (distance) P-C4' energy: -90.058 flat angles C4'-P-C4' energy: -91.119 flat angles P-C4'-P energy: -63.187 tors. eta vs tors. theta energy: -97.296 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 858 Temperature: 1.300000 Total energy: -1238.325856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.325856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.007770 (E_RNA) where: Base-Base interactions energy: -885.066 where: short stacking energy: -346.411 Base-Backbone interact. energy: -2.268 local terms energy: -356.673354 where: bonds (distance) C4'-P energy: -63.189 bonds (distance) P-C4' energy: -83.290 flat angles C4'-P-C4' energy: -77.518 flat angles P-C4'-P energy: -55.392 tors. eta vs tors. theta energy: -77.285 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 858 Temperature: 1.350000 Total energy: -1227.033233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.033233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.780983 (E_RNA) where: Base-Base interactions energy: -826.337 where: short stacking energy: -324.913 Base-Backbone interact. energy: 2.065 local terms energy: -407.509113 where: bonds (distance) C4'-P energy: -79.254 bonds (distance) P-C4' energy: -95.191 flat angles C4'-P-C4' energy: -87.246 flat angles P-C4'-P energy: -54.538 tors. eta vs tors. theta energy: -91.281 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 859 Temperature: 0.900000 Total energy: -1865.733452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.733452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.034428 (E_RNA) where: Base-Base interactions energy: -1309.548 where: short stacking energy: -549.348 Base-Backbone interact. energy: -2.060 local terms energy: -560.426156 where: bonds (distance) C4'-P energy: -103.110 bonds (distance) P-C4' energy: -87.881 flat angles C4'-P-C4' energy: -124.616 flat angles P-C4'-P energy: -82.090 tors. eta vs tors. theta energy: -162.729 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 859 Temperature: 0.950000 Total energy: -1804.723235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.723235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.339739 (E_RNA) where: Base-Base interactions energy: -1230.577 where: short stacking energy: -515.634 Base-Backbone interact. energy: -4.316 local terms energy: -571.446766 where: bonds (distance) C4'-P energy: -92.111 bonds (distance) P-C4' energy: -109.880 flat angles C4'-P-C4' energy: -121.629 flat angles P-C4'-P energy: -84.573 tors. eta vs tors. theta energy: -163.254 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 859 Temperature: 1.000000 Total energy: -1728.202701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.202701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.708122 (E_RNA) where: Base-Base interactions energy: -1232.018 where: short stacking energy: -500.028 Base-Backbone interact. energy: 0.486 local terms energy: -508.176035 where: bonds (distance) C4'-P energy: -89.238 bonds (distance) P-C4' energy: -102.514 flat angles C4'-P-C4' energy: -113.206 flat angles P-C4'-P energy: -61.427 tors. eta vs tors. theta energy: -141.791 Dist. restrs. and SS energy: 11.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 859 Temperature: 1.050000 Total energy: -1684.341333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.341333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.960438 (E_RNA) where: Base-Base interactions energy: -1170.317 where: short stacking energy: -484.795 Base-Backbone interact. energy: 0.965 local terms energy: -518.608928 where: bonds (distance) C4'-P energy: -95.961 bonds (distance) P-C4' energy: -100.202 flat angles C4'-P-C4' energy: -107.707 flat angles P-C4'-P energy: -63.991 tors. eta vs tors. theta energy: -150.747 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 859 Temperature: 1.100000 Total energy: -1564.117243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.117243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.074605 (E_RNA) where: Base-Base interactions energy: -1074.572 where: short stacking energy: -417.548 Base-Backbone interact. energy: -2.529 local terms energy: -489.973370 where: bonds (distance) C4'-P energy: -90.442 bonds (distance) P-C4' energy: -99.354 flat angles C4'-P-C4' energy: -108.502 flat angles P-C4'-P energy: -72.340 tors. eta vs tors. theta energy: -119.335 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 859 Temperature: 1.150000 Total energy: -1544.710750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.710750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.841651 (E_RNA) where: Base-Base interactions energy: -1073.334 where: short stacking energy: -432.404 Base-Backbone interact. energy: 1.865 local terms energy: -475.373140 where: bonds (distance) C4'-P energy: -94.813 bonds (distance) P-C4' energy: -98.260 flat angles C4'-P-C4' energy: -106.345 flat angles P-C4'-P energy: -63.296 tors. eta vs tors. theta energy: -112.659 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 859 Temperature: 1.200000 Total energy: -1412.313511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.313511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.229529 (E_RNA) where: Base-Base interactions energy: -961.133 where: short stacking energy: -399.641 Base-Backbone interact. energy: 0.644 local terms energy: -462.739948 where: bonds (distance) C4'-P energy: -90.605 bonds (distance) P-C4' energy: -88.744 flat angles C4'-P-C4' energy: -107.011 flat angles P-C4'-P energy: -64.315 tors. eta vs tors. theta energy: -112.065 Dist. restrs. and SS energy: 10.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 859 Temperature: 1.250000 Total energy: -1336.510226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.510226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.240260 (E_RNA) where: Base-Base interactions energy: -903.839 where: short stacking energy: -380.841 Base-Backbone interact. energy: 0.692 local terms energy: -440.093976 where: bonds (distance) C4'-P energy: -89.398 bonds (distance) P-C4' energy: -95.039 flat angles C4'-P-C4' energy: -97.064 flat angles P-C4'-P energy: -60.373 tors. eta vs tors. theta energy: -98.220 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 859 Temperature: 1.300000 Total energy: -1293.814994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.814994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.714518 (E_RNA) where: Base-Base interactions energy: -915.246 where: short stacking energy: -365.239 Base-Backbone interact. energy: -3.532 local terms energy: -392.936362 where: bonds (distance) C4'-P energy: -72.243 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -94.751 flat angles P-C4'-P energy: -66.808 tors. eta vs tors. theta energy: -97.352 Dist. restrs. and SS energy: 17.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 859 Temperature: 1.350000 Total energy: -1249.744205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.744205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.956831 (E_RNA) where: Base-Base interactions energy: -867.661 where: short stacking energy: -332.576 Base-Backbone interact. energy: 0.524 local terms energy: -390.819682 where: bonds (distance) C4'-P energy: -101.648 bonds (distance) P-C4' energy: -86.204 flat angles C4'-P-C4' energy: -80.043 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -77.742 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 860 Temperature: 0.900000 Total energy: -1887.349533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.349533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.874188 (E_RNA) where: Base-Base interactions energy: -1301.752 where: short stacking energy: -527.188 Base-Backbone interact. energy: -1.154 local terms energy: -590.968262 where: bonds (distance) C4'-P energy: -112.858 bonds (distance) P-C4' energy: -104.821 flat angles C4'-P-C4' energy: -129.425 flat angles P-C4'-P energy: -84.732 tors. eta vs tors. theta energy: -159.133 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 860 Temperature: 0.950000 Total energy: -1813.263207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.263207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.169817 (E_RNA) where: Base-Base interactions energy: -1256.433 where: short stacking energy: -548.357 Base-Backbone interact. energy: 2.201 local terms energy: -560.938473 where: bonds (distance) C4'-P energy: -100.192 bonds (distance) P-C4' energy: -103.076 flat angles C4'-P-C4' energy: -113.188 flat angles P-C4'-P energy: -75.005 tors. eta vs tors. theta energy: -169.478 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 860 Temperature: 1.000000 Total energy: -1734.044441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.044441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.550863 (E_RNA) where: Base-Base interactions energy: -1223.414 where: short stacking energy: -485.437 Base-Backbone interact. energy: -0.828 local terms energy: -521.308005 where: bonds (distance) C4'-P energy: -100.095 bonds (distance) P-C4' energy: -99.272 flat angles C4'-P-C4' energy: -118.623 flat angles P-C4'-P energy: -69.379 tors. eta vs tors. theta energy: -133.939 Dist. restrs. and SS energy: 11.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 860 Temperature: 1.050000 Total energy: -1679.798719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.798719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.134423 (E_RNA) where: Base-Base interactions energy: -1184.035 where: short stacking energy: -489.370 Base-Backbone interact. energy: 1.398 local terms energy: -500.496791 where: bonds (distance) C4'-P energy: -80.679 bonds (distance) P-C4' energy: -109.819 flat angles C4'-P-C4' energy: -109.479 flat angles P-C4'-P energy: -66.933 tors. eta vs tors. theta energy: -133.586 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 860 Temperature: 1.100000 Total energy: -1559.550764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.550764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.272700 (E_RNA) where: Base-Base interactions energy: -1084.203 where: short stacking energy: -442.328 Base-Backbone interact. energy: 1.571 local terms energy: -480.640646 where: bonds (distance) C4'-P energy: -85.027 bonds (distance) P-C4' energy: -93.071 flat angles C4'-P-C4' energy: -106.514 flat angles P-C4'-P energy: -70.281 tors. eta vs tors. theta energy: -125.748 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 860 Temperature: 1.150000 Total energy: -1568.649759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.649759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.652507 (E_RNA) where: Base-Base interactions energy: -1082.482 where: short stacking energy: -435.565 Base-Backbone interact. energy: -2.721 local terms energy: -489.449514 where: bonds (distance) C4'-P energy: -100.871 bonds (distance) P-C4' energy: -94.177 flat angles C4'-P-C4' energy: -98.872 flat angles P-C4'-P energy: -68.133 tors. eta vs tors. theta energy: -127.396 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 860 Temperature: 1.200000 Total energy: -1480.270920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.270920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.133159 (E_RNA) where: Base-Base interactions energy: -1015.311 where: short stacking energy: -424.769 Base-Backbone interact. energy: -5.140 local terms energy: -467.682025 where: bonds (distance) C4'-P energy: -78.806 bonds (distance) P-C4' energy: -83.074 flat angles C4'-P-C4' energy: -108.168 flat angles P-C4'-P energy: -63.229 tors. eta vs tors. theta energy: -134.404 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 860 Temperature: 1.250000 Total energy: -1340.159290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.159290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.848219 (E_RNA) where: Base-Base interactions energy: -921.661 where: short stacking energy: -374.773 Base-Backbone interact. energy: -1.165 local terms energy: -421.021675 where: bonds (distance) C4'-P energy: -78.378 bonds (distance) P-C4' energy: -101.849 flat angles C4'-P-C4' energy: -104.739 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -99.044 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 860 Temperature: 1.300000 Total energy: -1295.353652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.353652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.623020 (E_RNA) where: Base-Base interactions energy: -912.710 where: short stacking energy: -366.674 Base-Backbone interact. energy: 0.135 local terms energy: -392.048389 where: bonds (distance) C4'-P energy: -66.892 bonds (distance) P-C4' energy: -98.622 flat angles C4'-P-C4' energy: -88.715 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -94.529 Dist. restrs. and SS energy: 9.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 860 Temperature: 1.350000 Total energy: -1273.527660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.527660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.380928 (E_RNA) where: Base-Base interactions energy: -908.334 where: short stacking energy: -365.984 Base-Backbone interact. energy: 2.880 local terms energy: -381.927106 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -89.302 flat angles C4'-P-C4' energy: -92.592 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -91.991 Dist. restrs. and SS energy: 13.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 861 Temperature: 0.900000 Total energy: -1876.461676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.461676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.681406 (E_RNA) where: Base-Base interactions energy: -1326.136 where: short stacking energy: -549.462 Base-Backbone interact. energy: -2.211 local terms energy: -556.333912 where: bonds (distance) C4'-P energy: -98.505 bonds (distance) P-C4' energy: -102.905 flat angles C4'-P-C4' energy: -111.290 flat angles P-C4'-P energy: -81.047 tors. eta vs tors. theta energy: -162.586 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 861 Temperature: 0.950000 Total energy: -1816.938734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.938734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.375594 (E_RNA) where: Base-Base interactions energy: -1248.912 where: short stacking energy: -538.539 Base-Backbone interact. energy: 1.274 local terms energy: -570.737635 where: bonds (distance) C4'-P energy: -105.338 bonds (distance) P-C4' energy: -106.964 flat angles C4'-P-C4' energy: -118.473 flat angles P-C4'-P energy: -79.748 tors. eta vs tors. theta energy: -160.214 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 861 Temperature: 1.000000 Total energy: -1733.839620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.839620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.602192 (E_RNA) where: Base-Base interactions energy: -1214.472 where: short stacking energy: -498.585 Base-Backbone interact. energy: -1.460 local terms energy: -529.670633 where: bonds (distance) C4'-P energy: -108.219 bonds (distance) P-C4' energy: -90.035 flat angles C4'-P-C4' energy: -115.761 flat angles P-C4'-P energy: -72.913 tors. eta vs tors. theta energy: -142.742 Dist. restrs. and SS energy: 11.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 861 Temperature: 1.050000 Total energy: -1680.507517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.507517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.319495 (E_RNA) where: Base-Base interactions energy: -1168.733 where: short stacking energy: -467.164 Base-Backbone interact. energy: -1.975 local terms energy: -511.611268 where: bonds (distance) C4'-P energy: -93.875 bonds (distance) P-C4' energy: -99.455 flat angles C4'-P-C4' energy: -107.228 flat angles P-C4'-P energy: -68.164 tors. eta vs tors. theta energy: -142.889 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 861 Temperature: 1.100000 Total energy: -1586.267147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.267147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.852982 (E_RNA) where: Base-Base interactions energy: -1090.611 where: short stacking energy: -453.962 Base-Backbone interact. energy: -1.818 local terms energy: -498.423744 where: bonds (distance) C4'-P energy: -94.049 bonds (distance) P-C4' energy: -99.192 flat angles C4'-P-C4' energy: -113.061 flat angles P-C4'-P energy: -65.197 tors. eta vs tors. theta energy: -126.925 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 861 Temperature: 1.150000 Total energy: -1531.911962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.911962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.707719 (E_RNA) where: Base-Base interactions energy: -1090.736 where: short stacking energy: -430.192 Base-Backbone interact. energy: -0.068 local terms energy: -442.903891 where: bonds (distance) C4'-P energy: -79.056 bonds (distance) P-C4' energy: -82.888 flat angles C4'-P-C4' energy: -104.197 flat angles P-C4'-P energy: -62.248 tors. eta vs tors. theta energy: -114.516 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 861 Temperature: 1.200000 Total energy: -1472.131848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.131848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.582627 (E_RNA) where: Base-Base interactions energy: -1033.161 where: short stacking energy: -420.924 Base-Backbone interact. energy: -1.227 local terms energy: -442.194992 where: bonds (distance) C4'-P energy: -72.803 bonds (distance) P-C4' energy: -89.256 flat angles C4'-P-C4' energy: -94.672 flat angles P-C4'-P energy: -62.688 tors. eta vs tors. theta energy: -122.776 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 861 Temperature: 1.250000 Total energy: -1423.936658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.936658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.168602 (E_RNA) where: Base-Base interactions energy: -1015.796 where: short stacking energy: -404.886 Base-Backbone interact. energy: -2.711 local terms energy: -410.660765 where: bonds (distance) C4'-P energy: -85.706 bonds (distance) P-C4' energy: -73.128 flat angles C4'-P-C4' energy: -94.183 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -113.189 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 861 Temperature: 1.300000 Total energy: -1266.569501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.569501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.042998 (E_RNA) where: Base-Base interactions energy: -895.587 where: short stacking energy: -350.539 Base-Backbone interact. energy: -1.071 local terms energy: -375.384645 where: bonds (distance) C4'-P energy: -59.945 bonds (distance) P-C4' energy: -83.377 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -52.640 tors. eta vs tors. theta energy: -99.305 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 861 Temperature: 1.350000 Total energy: -1262.149981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.149981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.691890 (E_RNA) where: Base-Base interactions energy: -880.757 where: short stacking energy: -329.157 Base-Backbone interact. energy: -1.328 local terms energy: -386.607313 where: bonds (distance) C4'-P energy: -80.159 bonds (distance) P-C4' energy: -70.900 flat angles C4'-P-C4' energy: -93.090 flat angles P-C4'-P energy: -58.170 tors. eta vs tors. theta energy: -84.288 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 862 Temperature: 0.900000 Total energy: -1896.381680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.381680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.716649 (E_RNA) where: Base-Base interactions energy: -1324.548 where: short stacking energy: -555.859 Base-Backbone interact. energy: -1.228 local terms energy: -577.939907 where: bonds (distance) C4'-P energy: -97.661 bonds (distance) P-C4' energy: -108.705 flat angles C4'-P-C4' energy: -122.081 flat angles P-C4'-P energy: -87.818 tors. eta vs tors. theta energy: -161.674 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 862 Temperature: 0.950000 Total energy: -1801.610514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.610514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.992745 (E_RNA) where: Base-Base interactions energy: -1227.377 where: short stacking energy: -536.099 Base-Backbone interact. energy: -0.359 local terms energy: -575.256763 where: bonds (distance) C4'-P energy: -114.967 bonds (distance) P-C4' energy: -110.431 flat angles C4'-P-C4' energy: -128.575 flat angles P-C4'-P energy: -70.159 tors. eta vs tors. theta energy: -151.125 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 862 Temperature: 1.000000 Total energy: -1754.309885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.309885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.707738 (E_RNA) where: Base-Base interactions energy: -1237.159 where: short stacking energy: -514.619 Base-Backbone interact. energy: -0.776 local terms energy: -527.772311 where: bonds (distance) C4'-P energy: -97.151 bonds (distance) P-C4' energy: -99.924 flat angles C4'-P-C4' energy: -115.534 flat angles P-C4'-P energy: -70.292 tors. eta vs tors. theta energy: -144.871 Dist. restrs. and SS energy: 11.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 862 Temperature: 1.050000 Total energy: -1672.524988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.524988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.791831 (E_RNA) where: Base-Base interactions energy: -1193.604 where: short stacking energy: -479.542 Base-Backbone interact. energy: -2.422 local terms energy: -477.765177 where: bonds (distance) C4'-P energy: -73.125 bonds (distance) P-C4' energy: -101.412 flat angles C4'-P-C4' energy: -113.832 flat angles P-C4'-P energy: -55.180 tors. eta vs tors. theta energy: -134.216 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 862 Temperature: 1.100000 Total energy: -1610.441676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.441676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.131737 (E_RNA) where: Base-Base interactions energy: -1112.776 where: short stacking energy: -449.569 Base-Backbone interact. energy: -1.981 local terms energy: -498.374761 where: bonds (distance) C4'-P energy: -98.740 bonds (distance) P-C4' energy: -95.256 flat angles C4'-P-C4' energy: -99.631 flat angles P-C4'-P energy: -79.861 tors. eta vs tors. theta energy: -124.886 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 862 Temperature: 1.150000 Total energy: -1566.060969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.060969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.402922 (E_RNA) where: Base-Base interactions energy: -1088.487 where: short stacking energy: -443.769 Base-Backbone interact. energy: -2.293 local terms energy: -478.622950 where: bonds (distance) C4'-P energy: -75.638 bonds (distance) P-C4' energy: -84.738 flat angles C4'-P-C4' energy: -109.814 flat angles P-C4'-P energy: -72.208 tors. eta vs tors. theta energy: -136.225 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 862 Temperature: 1.200000 Total energy: -1485.845768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.845768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.216610 (E_RNA) where: Base-Base interactions energy: -1028.048 where: short stacking energy: -413.776 Base-Backbone interact. energy: 0.563 local terms energy: -464.732094 where: bonds (distance) C4'-P energy: -88.936 bonds (distance) P-C4' energy: -94.075 flat angles C4'-P-C4' energy: -95.609 flat angles P-C4'-P energy: -66.524 tors. eta vs tors. theta energy: -119.589 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 862 Temperature: 1.250000 Total energy: -1404.264086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.264086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.733097 (E_RNA) where: Base-Base interactions energy: -971.793 where: short stacking energy: -387.314 Base-Backbone interact. energy: 0.834 local terms energy: -443.773511 where: bonds (distance) C4'-P energy: -89.302 bonds (distance) P-C4' energy: -87.510 flat angles C4'-P-C4' energy: -103.665 flat angles P-C4'-P energy: -58.291 tors. eta vs tors. theta energy: -105.004 Dist. restrs. and SS energy: 10.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 862 Temperature: 1.300000 Total energy: -1363.870644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.870644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.419753 (E_RNA) where: Base-Base interactions energy: -958.583 where: short stacking energy: -393.062 Base-Backbone interact. energy: 1.315 local terms energy: -414.152338 where: bonds (distance) C4'-P energy: -77.259 bonds (distance) P-C4' energy: -83.107 flat angles C4'-P-C4' energy: -95.843 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -101.152 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 862 Temperature: 1.350000 Total energy: -1210.770429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.770429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.670269 (E_RNA) where: Base-Base interactions energy: -866.578 where: short stacking energy: -340.907 Base-Backbone interact. energy: -0.957 local terms energy: -347.134849 where: bonds (distance) C4'-P energy: -87.204 bonds (distance) P-C4' energy: -79.504 flat angles C4'-P-C4' energy: -77.641 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -67.721 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 863 Temperature: 0.900000 Total energy: -1873.257350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.257350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.158906 (E_RNA) where: Base-Base interactions energy: -1293.437 where: short stacking energy: -542.744 Base-Backbone interact. energy: 0.887 local terms energy: -587.609500 where: bonds (distance) C4'-P energy: -103.407 bonds (distance) P-C4' energy: -105.833 flat angles C4'-P-C4' energy: -121.880 flat angles P-C4'-P energy: -87.817 tors. eta vs tors. theta energy: -168.673 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 863 Temperature: 0.950000 Total energy: -1789.435481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.435481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.410718 (E_RNA) where: Base-Base interactions energy: -1245.985 where: short stacking energy: -561.637 Base-Backbone interact. energy: -1.045 local terms energy: -543.380526 where: bonds (distance) C4'-P energy: -89.419 bonds (distance) P-C4' energy: -98.771 flat angles C4'-P-C4' energy: -119.016 flat angles P-C4'-P energy: -71.976 tors. eta vs tors. theta energy: -164.199 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 863 Temperature: 1.000000 Total energy: -1780.802368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.802368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.599659 (E_RNA) where: Base-Base interactions energy: -1255.484 where: short stacking energy: -503.209 Base-Backbone interact. energy: 1.072 local terms energy: -536.186968 where: bonds (distance) C4'-P energy: -96.020 bonds (distance) P-C4' energy: -101.021 flat angles C4'-P-C4' energy: -118.421 flat angles P-C4'-P energy: -73.987 tors. eta vs tors. theta energy: -146.739 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 863 Temperature: 1.050000 Total energy: -1688.232378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.232378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.440868 (E_RNA) where: Base-Base interactions energy: -1182.754 where: short stacking energy: -454.241 Base-Backbone interact. energy: -0.560 local terms energy: -507.126504 where: bonds (distance) C4'-P energy: -80.878 bonds (distance) P-C4' energy: -92.485 flat angles C4'-P-C4' energy: -113.707 flat angles P-C4'-P energy: -88.675 tors. eta vs tors. theta energy: -131.382 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 863 Temperature: 1.100000 Total energy: -1535.111254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.111254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.054353 (E_RNA) where: Base-Base interactions energy: -1046.174 where: short stacking energy: -426.683 Base-Backbone interact. energy: -0.205 local terms energy: -491.675235 where: bonds (distance) C4'-P energy: -93.222 bonds (distance) P-C4' energy: -101.865 flat angles C4'-P-C4' energy: -108.148 flat angles P-C4'-P energy: -70.711 tors. eta vs tors. theta energy: -117.730 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 863 Temperature: 1.150000 Total energy: -1585.815085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.815085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.942086 (E_RNA) where: Base-Base interactions energy: -1129.306 where: short stacking energy: -456.203 Base-Backbone interact. energy: -1.268 local terms energy: -456.368282 where: bonds (distance) C4'-P energy: -76.637 bonds (distance) P-C4' energy: -81.831 flat angles C4'-P-C4' energy: -112.558 flat angles P-C4'-P energy: -63.751 tors. eta vs tors. theta energy: -121.591 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 863 Temperature: 1.200000 Total energy: -1401.167386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.167386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.500592 (E_RNA) where: Base-Base interactions energy: -965.987 where: short stacking energy: -405.520 Base-Backbone interact. energy: -2.619 local terms energy: -438.894931 where: bonds (distance) C4'-P energy: -92.113 bonds (distance) P-C4' energy: -77.914 flat angles C4'-P-C4' energy: -94.914 flat angles P-C4'-P energy: -70.245 tors. eta vs tors. theta energy: -103.708 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 863 Temperature: 1.250000 Total energy: -1360.797709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.797709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.786843 (E_RNA) where: Base-Base interactions energy: -924.618 where: short stacking energy: -381.047 Base-Backbone interact. energy: 1.299 local terms energy: -444.467835 where: bonds (distance) C4'-P energy: -82.718 bonds (distance) P-C4' energy: -95.587 flat angles C4'-P-C4' energy: -97.048 flat angles P-C4'-P energy: -67.634 tors. eta vs tors. theta energy: -101.481 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 863 Temperature: 1.300000 Total energy: -1331.563192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.563192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.536418 (E_RNA) where: Base-Base interactions energy: -945.767 where: short stacking energy: -371.612 Base-Backbone interact. energy: -1.653 local terms energy: -391.116090 where: bonds (distance) C4'-P energy: -76.412 bonds (distance) P-C4' energy: -83.640 flat angles C4'-P-C4' energy: -83.084 flat angles P-C4'-P energy: -57.052 tors. eta vs tors. theta energy: -90.928 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 863 Temperature: 1.350000 Total energy: -1208.638050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.638050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.690605 (E_RNA) where: Base-Base interactions energy: -853.093 where: short stacking energy: -336.588 Base-Backbone interact. energy: 6.404 local terms energy: -371.001746 where: bonds (distance) C4'-P energy: -87.711 bonds (distance) P-C4' energy: -65.929 flat angles C4'-P-C4' energy: -87.447 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -89.633 Dist. restrs. and SS energy: 9.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 864 Temperature: 0.900000 Total energy: -1875.534174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.534174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.379895 (E_RNA) where: Base-Base interactions energy: -1296.068 where: short stacking energy: -552.753 Base-Backbone interact. energy: -1.928 local terms energy: -585.383842 where: bonds (distance) C4'-P energy: -113.297 bonds (distance) P-C4' energy: -102.316 flat angles C4'-P-C4' energy: -114.269 flat angles P-C4'-P energy: -83.696 tors. eta vs tors. theta energy: -171.805 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 864 Temperature: 0.950000 Total energy: -1806.355116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.355116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.414518 (E_RNA) where: Base-Base interactions energy: -1233.380 where: short stacking energy: -545.773 Base-Backbone interact. energy: -4.663 local terms energy: -569.371996 where: bonds (distance) C4'-P energy: -105.054 bonds (distance) P-C4' energy: -96.341 flat angles C4'-P-C4' energy: -122.246 flat angles P-C4'-P energy: -86.434 tors. eta vs tors. theta energy: -159.297 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 864 Temperature: 1.000000 Total energy: -1776.844767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.844767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.442217 (E_RNA) where: Base-Base interactions energy: -1260.495 where: short stacking energy: -495.641 Base-Backbone interact. energy: 4.010 local terms energy: -534.957897 where: bonds (distance) C4'-P energy: -99.769 bonds (distance) P-C4' energy: -93.341 flat angles C4'-P-C4' energy: -125.724 flat angles P-C4'-P energy: -69.775 tors. eta vs tors. theta energy: -146.349 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 864 Temperature: 1.050000 Total energy: -1684.695167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.695167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.870002 (E_RNA) where: Base-Base interactions energy: -1175.266 where: short stacking energy: -484.122 Base-Backbone interact. energy: 0.930 local terms energy: -511.533656 where: bonds (distance) C4'-P energy: -87.877 bonds (distance) P-C4' energy: -108.819 flat angles C4'-P-C4' energy: -106.893 flat angles P-C4'-P energy: -72.780 tors. eta vs tors. theta energy: -135.164 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 864 Temperature: 1.100000 Total energy: -1571.428169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.428169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.063954 (E_RNA) where: Base-Base interactions energy: -1085.290 where: short stacking energy: -438.622 Base-Backbone interact. energy: -4.024 local terms energy: -483.750312 where: bonds (distance) C4'-P energy: -91.148 bonds (distance) P-C4' energy: -94.599 flat angles C4'-P-C4' energy: -114.598 flat angles P-C4'-P energy: -64.703 tors. eta vs tors. theta energy: -118.702 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 864 Temperature: 1.150000 Total energy: -1552.612846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.612846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.158922 (E_RNA) where: Base-Base interactions energy: -1091.125 where: short stacking energy: -440.044 Base-Backbone interact. energy: -1.717 local terms energy: -461.317576 where: bonds (distance) C4'-P energy: -71.667 bonds (distance) P-C4' energy: -96.057 flat angles C4'-P-C4' energy: -101.122 flat angles P-C4'-P energy: -65.552 tors. eta vs tors. theta energy: -126.919 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 864 Temperature: 1.200000 Total energy: -1426.276760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.276760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.173885 (E_RNA) where: Base-Base interactions energy: -998.086 where: short stacking energy: -431.843 Base-Backbone interact. energy: -0.785 local terms energy: -434.303448 where: bonds (distance) C4'-P energy: -86.556 bonds (distance) P-C4' energy: -71.691 flat angles C4'-P-C4' energy: -103.189 flat angles P-C4'-P energy: -58.116 tors. eta vs tors. theta energy: -114.751 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 864 Temperature: 1.250000 Total energy: -1324.020055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.020055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.943255 (E_RNA) where: Base-Base interactions energy: -930.260 where: short stacking energy: -383.021 Base-Backbone interact. energy: -4.247 local terms energy: -392.436223 where: bonds (distance) C4'-P energy: -82.408 bonds (distance) P-C4' energy: -80.374 flat angles C4'-P-C4' energy: -98.604 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -88.008 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 864 Temperature: 1.300000 Total energy: -1261.329632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.329632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.154740 (E_RNA) where: Base-Base interactions energy: -869.218 where: short stacking energy: -336.896 Base-Backbone interact. energy: -1.017 local terms energy: -401.919383 where: bonds (distance) C4'-P energy: -81.666 bonds (distance) P-C4' energy: -97.437 flat angles C4'-P-C4' energy: -92.611 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -89.433 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 864 Temperature: 1.350000 Total energy: -1243.443703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.443703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.008957 (E_RNA) where: Base-Base interactions energy: -876.849 where: short stacking energy: -327.511 Base-Backbone interact. energy: -0.106 local terms energy: -375.053858 where: bonds (distance) C4'-P energy: -81.622 bonds (distance) P-C4' energy: -73.975 flat angles C4'-P-C4' energy: -76.040 flat angles P-C4'-P energy: -67.736 tors. eta vs tors. theta energy: -75.681 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 865 Temperature: 0.900000 Total energy: -1908.592568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.592568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.092367 (E_RNA) where: Base-Base interactions energy: -1330.891 where: short stacking energy: -565.315 Base-Backbone interact. energy: -0.392 local terms energy: -583.808960 where: bonds (distance) C4'-P energy: -95.596 bonds (distance) P-C4' energy: -103.386 flat angles C4'-P-C4' energy: -128.818 flat angles P-C4'-P energy: -92.635 tors. eta vs tors. theta energy: -163.375 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 865 Temperature: 0.950000 Total energy: -1798.042106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.042106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.217302 (E_RNA) where: Base-Base interactions energy: -1240.011 where: short stacking energy: -547.111 Base-Backbone interact. energy: -3.243 local terms energy: -555.963426 where: bonds (distance) C4'-P energy: -108.487 bonds (distance) P-C4' energy: -104.708 flat angles C4'-P-C4' energy: -111.117 flat angles P-C4'-P energy: -73.588 tors. eta vs tors. theta energy: -158.064 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 865 Temperature: 1.000000 Total energy: -1780.757619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.757619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.851810 (E_RNA) where: Base-Base interactions energy: -1268.411 where: short stacking energy: -515.019 Base-Backbone interact. energy: 4.422 local terms energy: -525.862177 where: bonds (distance) C4'-P energy: -86.099 bonds (distance) P-C4' energy: -109.220 flat angles C4'-P-C4' energy: -112.996 flat angles P-C4'-P energy: -72.053 tors. eta vs tors. theta energy: -145.494 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 865 Temperature: 1.050000 Total energy: -1666.367014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.367014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.891065 (E_RNA) where: Base-Base interactions energy: -1175.466 where: short stacking energy: -495.156 Base-Backbone interact. energy: -3.007 local terms energy: -489.418161 where: bonds (distance) C4'-P energy: -88.981 bonds (distance) P-C4' energy: -91.624 flat angles C4'-P-C4' energy: -107.458 flat angles P-C4'-P energy: -57.897 tors. eta vs tors. theta energy: -143.458 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 865 Temperature: 1.100000 Total energy: -1602.187158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.187158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.762748 (E_RNA) where: Base-Base interactions energy: -1137.852 where: short stacking energy: -458.882 Base-Backbone interact. energy: -1.354 local terms energy: -464.556973 where: bonds (distance) C4'-P energy: -83.098 bonds (distance) P-C4' energy: -84.720 flat angles C4'-P-C4' energy: -96.874 flat angles P-C4'-P energy: -68.752 tors. eta vs tors. theta energy: -131.113 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 865 Temperature: 1.150000 Total energy: -1574.661950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.661950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.525530 (E_RNA) where: Base-Base interactions energy: -1096.004 where: short stacking energy: -445.763 Base-Backbone interact. energy: -1.154 local terms energy: -479.367627 where: bonds (distance) C4'-P energy: -88.864 bonds (distance) P-C4' energy: -89.817 flat angles C4'-P-C4' energy: -104.067 flat angles P-C4'-P energy: -62.988 tors. eta vs tors. theta energy: -133.631 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 865 Temperature: 1.200000 Total energy: -1440.466399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.466399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.752296 (E_RNA) where: Base-Base interactions energy: -985.924 where: short stacking energy: -425.221 Base-Backbone interact. energy: 1.403 local terms energy: -466.231966 where: bonds (distance) C4'-P energy: -77.790 bonds (distance) P-C4' energy: -108.145 flat angles C4'-P-C4' energy: -97.329 flat angles P-C4'-P energy: -65.666 tors. eta vs tors. theta energy: -117.302 Dist. restrs. and SS energy: 10.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 865 Temperature: 1.250000 Total energy: -1317.883059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.883059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.736576 (E_RNA) where: Base-Base interactions energy: -906.276 where: short stacking energy: -365.439 Base-Backbone interact. energy: 2.140 local terms energy: -420.600508 where: bonds (distance) C4'-P energy: -78.446 bonds (distance) P-C4' energy: -94.927 flat angles C4'-P-C4' energy: -84.725 flat angles P-C4'-P energy: -64.760 tors. eta vs tors. theta energy: -97.743 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 865 Temperature: 1.300000 Total energy: -1308.141557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.141557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.481782 (E_RNA) where: Base-Base interactions energy: -894.425 where: short stacking energy: -378.573 Base-Backbone interact. energy: -1.686 local terms energy: -416.370852 where: bonds (distance) C4'-P energy: -82.320 bonds (distance) P-C4' energy: -80.894 flat angles C4'-P-C4' energy: -75.336 flat angles P-C4'-P energy: -72.925 tors. eta vs tors. theta energy: -104.897 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 865 Temperature: 1.350000 Total energy: -1297.556352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.556352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.503901 (E_RNA) where: Base-Base interactions energy: -937.188 where: short stacking energy: -361.560 Base-Backbone interact. energy: 0.411 local terms energy: -366.727527 where: bonds (distance) C4'-P energy: -71.988 bonds (distance) P-C4' energy: -81.224 flat angles C4'-P-C4' energy: -71.725 flat angles P-C4'-P energy: -52.626 tors. eta vs tors. theta energy: -89.164 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 866 Temperature: 0.900000 Total energy: -1835.418762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.418762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.097579 (E_RNA) where: Base-Base interactions energy: -1263.741 where: short stacking energy: -558.118 Base-Backbone interact. energy: -1.924 local terms energy: -570.432025 where: bonds (distance) C4'-P energy: -94.940 bonds (distance) P-C4' energy: -105.478 flat angles C4'-P-C4' energy: -119.867 flat angles P-C4'-P energy: -77.614 tors. eta vs tors. theta energy: -172.533 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 866 Temperature: 0.950000 Total energy: -1862.819427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.819427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.162727 (E_RNA) where: Base-Base interactions energy: -1299.068 where: short stacking energy: -544.310 Base-Backbone interact. energy: -1.294 local terms energy: -569.800668 where: bonds (distance) C4'-P energy: -88.159 bonds (distance) P-C4' energy: -100.166 flat angles C4'-P-C4' energy: -127.345 flat angles P-C4'-P energy: -93.110 tors. eta vs tors. theta energy: -161.021 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 866 Temperature: 1.000000 Total energy: -1767.216850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.216850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.739201 (E_RNA) where: Base-Base interactions energy: -1250.192 where: short stacking energy: -492.183 Base-Backbone interact. energy: 3.194 local terms energy: -530.740899 where: bonds (distance) C4'-P energy: -94.731 bonds (distance) P-C4' energy: -107.265 flat angles C4'-P-C4' energy: -106.505 flat angles P-C4'-P energy: -71.991 tors. eta vs tors. theta energy: -150.250 Dist. restrs. and SS energy: 10.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 866 Temperature: 1.050000 Total energy: -1697.847151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.847151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.731000 (E_RNA) where: Base-Base interactions energy: -1172.906 where: short stacking energy: -492.799 Base-Backbone interact. energy: 0.366 local terms energy: -531.191020 where: bonds (distance) C4'-P energy: -93.856 bonds (distance) P-C4' energy: -93.398 flat angles C4'-P-C4' energy: -116.058 flat angles P-C4'-P energy: -83.143 tors. eta vs tors. theta energy: -144.736 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 866 Temperature: 1.100000 Total energy: -1630.956612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.956612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.063848 (E_RNA) where: Base-Base interactions energy: -1145.212 where: short stacking energy: -446.704 Base-Backbone interact. energy: -1.520 local terms energy: -485.332717 where: bonds (distance) C4'-P energy: -97.672 bonds (distance) P-C4' energy: -92.845 flat angles C4'-P-C4' energy: -94.514 flat angles P-C4'-P energy: -67.320 tors. eta vs tors. theta energy: -132.983 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 866 Temperature: 1.150000 Total energy: -1573.454146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.454146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.227909 (E_RNA) where: Base-Base interactions energy: -1098.591 where: short stacking energy: -420.368 Base-Backbone interact. energy: -1.252 local terms energy: -475.384554 where: bonds (distance) C4'-P energy: -93.121 bonds (distance) P-C4' energy: -95.580 flat angles C4'-P-C4' energy: -104.911 flat angles P-C4'-P energy: -68.498 tors. eta vs tors. theta energy: -113.274 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 866 Temperature: 1.200000 Total energy: -1467.137963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.137963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.544636 (E_RNA) where: Base-Base interactions energy: -1008.768 where: short stacking energy: -407.184 Base-Backbone interact. energy: -1.706 local terms energy: -464.071249 where: bonds (distance) C4'-P energy: -89.755 bonds (distance) P-C4' energy: -101.337 flat angles C4'-P-C4' energy: -99.076 flat angles P-C4'-P energy: -58.930 tors. eta vs tors. theta energy: -114.973 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 866 Temperature: 1.250000 Total energy: -1309.463330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.463330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.464410 (E_RNA) where: Base-Base interactions energy: -925.466 where: short stacking energy: -350.194 Base-Backbone interact. energy: 0.591 local terms energy: -389.590139 where: bonds (distance) C4'-P energy: -77.372 bonds (distance) P-C4' energy: -77.861 flat angles C4'-P-C4' energy: -102.050 flat angles P-C4'-P energy: -47.106 tors. eta vs tors. theta energy: -85.200 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 866 Temperature: 1.300000 Total energy: -1314.867939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.867939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.138725 (E_RNA) where: Base-Base interactions energy: -949.120 where: short stacking energy: -374.627 Base-Backbone interact. energy: 5.307 local terms energy: -374.325693 where: bonds (distance) C4'-P energy: -70.581 bonds (distance) P-C4' energy: -76.093 flat angles C4'-P-C4' energy: -88.074 flat angles P-C4'-P energy: -51.234 tors. eta vs tors. theta energy: -88.344 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 866 Temperature: 1.350000 Total energy: -1273.719099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.719099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.739426 (E_RNA) where: Base-Base interactions energy: -878.546 where: short stacking energy: -344.528 Base-Backbone interact. energy: -0.178 local terms energy: -405.015668 where: bonds (distance) C4'-P energy: -81.260 bonds (distance) P-C4' energy: -81.708 flat angles C4'-P-C4' energy: -90.495 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -100.839 Dist. restrs. and SS energy: 10.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 867 Temperature: 0.900000 Total energy: -1850.732806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.732806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.520021 (E_RNA) where: Base-Base interactions energy: -1263.676 where: short stacking energy: -531.200 Base-Backbone interact. energy: -3.588 local terms energy: -584.256376 where: bonds (distance) C4'-P energy: -106.254 bonds (distance) P-C4' energy: -108.045 flat angles C4'-P-C4' energy: -118.625 flat angles P-C4'-P energy: -86.569 tors. eta vs tors. theta energy: -164.763 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 867 Temperature: 0.950000 Total energy: -1867.031058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.031058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.790198 (E_RNA) where: Base-Base interactions energy: -1318.644 where: short stacking energy: -552.225 Base-Backbone interact. energy: 1.357 local terms energy: -557.503586 where: bonds (distance) C4'-P energy: -92.054 bonds (distance) P-C4' energy: -95.291 flat angles C4'-P-C4' energy: -120.414 flat angles P-C4'-P energy: -87.035 tors. eta vs tors. theta energy: -162.709 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 867 Temperature: 1.000000 Total energy: -1760.471357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.471357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.756656 (E_RNA) where: Base-Base interactions energy: -1259.567 where: short stacking energy: -507.019 Base-Backbone interact. energy: -2.529 local terms energy: -506.660299 where: bonds (distance) C4'-P energy: -77.534 bonds (distance) P-C4' energy: -101.712 flat angles C4'-P-C4' energy: -111.359 flat angles P-C4'-P energy: -72.063 tors. eta vs tors. theta energy: -143.993 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 867 Temperature: 1.050000 Total energy: -1678.516394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.516394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.366161 (E_RNA) where: Base-Base interactions energy: -1162.857 where: short stacking energy: -468.230 Base-Backbone interact. energy: 5.818 local terms energy: -527.326532 where: bonds (distance) C4'-P energy: -100.932 bonds (distance) P-C4' energy: -98.968 flat angles C4'-P-C4' energy: -108.613 flat angles P-C4'-P energy: -76.294 tors. eta vs tors. theta energy: -142.520 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 867 Temperature: 1.100000 Total energy: -1595.665316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.665316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.521906 (E_RNA) where: Base-Base interactions energy: -1115.276 where: short stacking energy: -457.527 Base-Backbone interact. energy: -1.789 local terms energy: -480.455988 where: bonds (distance) C4'-P energy: -89.775 bonds (distance) P-C4' energy: -93.252 flat angles C4'-P-C4' energy: -99.667 flat angles P-C4'-P energy: -73.911 tors. eta vs tors. theta energy: -123.852 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 867 Temperature: 1.150000 Total energy: -1556.502554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.502554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.844835 (E_RNA) where: Base-Base interactions energy: -1106.940 where: short stacking energy: -467.256 Base-Backbone interact. energy: 1.745 local terms energy: -452.650394 where: bonds (distance) C4'-P energy: -93.359 bonds (distance) P-C4' energy: -82.263 flat angles C4'-P-C4' energy: -96.865 flat angles P-C4'-P energy: -58.736 tors. eta vs tors. theta energy: -121.427 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 867 Temperature: 1.200000 Total energy: -1469.452386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.452386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.951232 (E_RNA) where: Base-Base interactions energy: -1041.209 where: short stacking energy: -437.470 Base-Backbone interact. energy: 0.831 local terms energy: -436.572634 where: bonds (distance) C4'-P energy: -74.027 bonds (distance) P-C4' energy: -75.075 flat angles C4'-P-C4' energy: -103.728 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -136.265 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 867 Temperature: 1.250000 Total energy: -1372.007107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.007107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.297714 (E_RNA) where: Base-Base interactions energy: -973.933 where: short stacking energy: -408.287 Base-Backbone interact. energy: 4.465 local terms energy: -405.828986 where: bonds (distance) C4'-P energy: -80.488 bonds (distance) P-C4' energy: -77.038 flat angles C4'-P-C4' energy: -95.426 flat angles P-C4'-P energy: -57.295 tors. eta vs tors. theta energy: -95.582 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 867 Temperature: 1.300000 Total energy: -1283.138248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.138248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.008722 (E_RNA) where: Base-Base interactions energy: -905.692 where: short stacking energy: -355.109 Base-Backbone interact. energy: 8.222 local terms energy: -389.537937 where: bonds (distance) C4'-P energy: -86.300 bonds (distance) P-C4' energy: -92.222 flat angles C4'-P-C4' energy: -84.884 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -90.035 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 867 Temperature: 1.350000 Total energy: -1224.919682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.919682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.274161 (E_RNA) where: Base-Base interactions energy: -870.987 where: short stacking energy: -327.106 Base-Backbone interact. energy: 1.812 local terms energy: -361.099292 where: bonds (distance) C4'-P energy: -76.942 bonds (distance) P-C4' energy: -90.224 flat angles C4'-P-C4' energy: -77.215 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -70.543 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 868 Temperature: 0.900000 Total energy: -1885.234557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.234557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.912057 (E_RNA) where: Base-Base interactions energy: -1323.899 where: short stacking energy: -576.405 Base-Backbone interact. energy: -1.035 local terms energy: -567.977711 where: bonds (distance) C4'-P energy: -99.549 bonds (distance) P-C4' energy: -95.692 flat angles C4'-P-C4' energy: -120.115 flat angles P-C4'-P energy: -84.781 tors. eta vs tors. theta energy: -167.842 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 868 Temperature: 0.950000 Total energy: -1840.639041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.639041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.962648 (E_RNA) where: Base-Base interactions energy: -1264.734 where: short stacking energy: -553.760 Base-Backbone interact. energy: -2.460 local terms energy: -575.768943 where: bonds (distance) C4'-P energy: -101.397 bonds (distance) P-C4' energy: -111.813 flat angles C4'-P-C4' energy: -123.556 flat angles P-C4'-P energy: -78.452 tors. eta vs tors. theta energy: -160.551 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 868 Temperature: 1.000000 Total energy: -1766.099474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.099474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.943188 (E_RNA) where: Base-Base interactions energy: -1256.999 where: short stacking energy: -513.301 Base-Backbone interact. energy: -1.597 local terms energy: -516.346936 where: bonds (distance) C4'-P energy: -92.881 bonds (distance) P-C4' energy: -109.543 flat angles C4'-P-C4' energy: -108.768 flat angles P-C4'-P energy: -62.658 tors. eta vs tors. theta energy: -142.497 Dist. restrs. and SS energy: 8.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 868 Temperature: 1.050000 Total energy: -1700.662020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.662020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.960883 (E_RNA) where: Base-Base interactions energy: -1188.155 where: short stacking energy: -488.623 Base-Backbone interact. energy: -0.975 local terms energy: -513.830411 where: bonds (distance) C4'-P energy: -92.350 bonds (distance) P-C4' energy: -93.460 flat angles C4'-P-C4' energy: -105.723 flat angles P-C4'-P energy: -78.806 tors. eta vs tors. theta energy: -143.493 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 868 Temperature: 1.100000 Total energy: -1597.986235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.986235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.663082 (E_RNA) where: Base-Base interactions energy: -1150.690 where: short stacking energy: -465.420 Base-Backbone interact. energy: -1.113 local terms energy: -447.860065 where: bonds (distance) C4'-P energy: -83.393 bonds (distance) P-C4' energy: -91.888 flat angles C4'-P-C4' energy: -97.140 flat angles P-C4'-P energy: -55.913 tors. eta vs tors. theta energy: -119.526 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 868 Temperature: 1.150000 Total energy: -1545.518194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.518194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.234712 (E_RNA) where: Base-Base interactions energy: -1107.223 where: short stacking energy: -454.814 Base-Backbone interact. energy: 1.202 local terms energy: -444.213403 where: bonds (distance) C4'-P energy: -83.954 bonds (distance) P-C4' energy: -86.660 flat angles C4'-P-C4' energy: -86.851 flat angles P-C4'-P energy: -52.318 tors. eta vs tors. theta energy: -134.430 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 868 Temperature: 1.200000 Total energy: -1470.108050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.108050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.862240 (E_RNA) where: Base-Base interactions energy: -1018.242 where: short stacking energy: -412.805 Base-Backbone interact. energy: -4.250 local terms energy: -457.370346 where: bonds (distance) C4'-P energy: -79.707 bonds (distance) P-C4' energy: -93.834 flat angles C4'-P-C4' energy: -101.328 flat angles P-C4'-P energy: -55.007 tors. eta vs tors. theta energy: -127.494 Dist. restrs. and SS energy: 9.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 868 Temperature: 1.250000 Total energy: -1308.060665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.060665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.797479 (E_RNA) where: Base-Base interactions energy: -894.858 where: short stacking energy: -358.880 Base-Backbone interact. energy: -0.481 local terms energy: -419.458035 where: bonds (distance) C4'-P energy: -79.821 bonds (distance) P-C4' energy: -92.527 flat angles C4'-P-C4' energy: -84.212 flat angles P-C4'-P energy: -64.312 tors. eta vs tors. theta energy: -98.587 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 868 Temperature: 1.300000 Total energy: -1275.056488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.056488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.430712 (E_RNA) where: Base-Base interactions energy: -906.339 where: short stacking energy: -375.584 Base-Backbone interact. energy: 0.564 local terms energy: -374.655771 where: bonds (distance) C4'-P energy: -74.973 bonds (distance) P-C4' energy: -83.623 flat angles C4'-P-C4' energy: -81.914 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -94.689 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 868 Temperature: 1.350000 Total energy: -1266.331309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.331309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.174027 (E_RNA) where: Base-Base interactions energy: -889.320 where: short stacking energy: -361.705 Base-Backbone interact. energy: -0.440 local terms energy: -383.414585 where: bonds (distance) C4'-P energy: -80.287 bonds (distance) P-C4' energy: -73.366 flat angles C4'-P-C4' energy: -88.749 flat angles P-C4'-P energy: -57.924 tors. eta vs tors. theta energy: -83.088 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 869 Temperature: 0.900000 Total energy: -1890.279998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.279998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.053669 (E_RNA) where: Base-Base interactions energy: -1303.531 where: short stacking energy: -585.106 Base-Backbone interact. energy: -1.957 local terms energy: -592.564825 where: bonds (distance) C4'-P energy: -99.283 bonds (distance) P-C4' energy: -105.672 flat angles C4'-P-C4' energy: -116.915 flat angles P-C4'-P energy: -94.775 tors. eta vs tors. theta energy: -175.919 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 869 Temperature: 0.950000 Total energy: -1824.044835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.044835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.173584 (E_RNA) where: Base-Base interactions energy: -1245.700 where: short stacking energy: -509.854 Base-Backbone interact. energy: -1.804 local terms energy: -577.669115 where: bonds (distance) C4'-P energy: -104.724 bonds (distance) P-C4' energy: -95.808 flat angles C4'-P-C4' energy: -124.812 flat angles P-C4'-P energy: -89.114 tors. eta vs tors. theta energy: -163.211 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 869 Temperature: 1.000000 Total energy: -1753.751956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.751956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.713254 (E_RNA) where: Base-Base interactions energy: -1225.221 where: short stacking energy: -512.030 Base-Backbone interact. energy: -2.580 local terms energy: -534.911483 where: bonds (distance) C4'-P energy: -95.906 bonds (distance) P-C4' energy: -96.376 flat angles C4'-P-C4' energy: -109.402 flat angles P-C4'-P energy: -76.073 tors. eta vs tors. theta energy: -157.156 Dist. restrs. and SS energy: 8.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 869 Temperature: 1.050000 Total energy: -1687.301094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.301094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.589187 (E_RNA) where: Base-Base interactions energy: -1180.704 where: short stacking energy: -480.475 Base-Backbone interact. energy: -2.457 local terms energy: -508.428103 where: bonds (distance) C4'-P energy: -96.469 bonds (distance) P-C4' energy: -91.540 flat angles C4'-P-C4' energy: -112.133 flat angles P-C4'-P energy: -68.621 tors. eta vs tors. theta energy: -139.665 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 869 Temperature: 1.100000 Total energy: -1599.468743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.468743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.049287 (E_RNA) where: Base-Base interactions energy: -1110.581 where: short stacking energy: -444.906 Base-Backbone interact. energy: -1.681 local terms energy: -488.787848 where: bonds (distance) C4'-P energy: -93.343 bonds (distance) P-C4' energy: -100.760 flat angles C4'-P-C4' energy: -111.697 flat angles P-C4'-P energy: -58.070 tors. eta vs tors. theta energy: -124.919 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 869 Temperature: 1.150000 Total energy: -1540.471727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.471727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.089196 (E_RNA) where: Base-Base interactions energy: -1074.688 where: short stacking energy: -424.718 Base-Backbone interact. energy: -3.260 local terms energy: -470.140860 where: bonds (distance) C4'-P energy: -85.686 bonds (distance) P-C4' energy: -97.897 flat angles C4'-P-C4' energy: -98.144 flat angles P-C4'-P energy: -71.789 tors. eta vs tors. theta energy: -116.625 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 869 Temperature: 1.200000 Total energy: -1449.722937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.722937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.675742 (E_RNA) where: Base-Base interactions energy: -1015.251 where: short stacking energy: -418.600 Base-Backbone interact. energy: -0.427 local terms energy: -441.997027 where: bonds (distance) C4'-P energy: -78.320 bonds (distance) P-C4' energy: -86.325 flat angles C4'-P-C4' energy: -99.090 flat angles P-C4'-P energy: -70.978 tors. eta vs tors. theta energy: -107.285 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 869 Temperature: 1.250000 Total energy: -1362.309414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.309414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.527276 (E_RNA) where: Base-Base interactions energy: -971.949 where: short stacking energy: -385.951 Base-Backbone interact. energy: -0.551 local terms energy: -395.027885 where: bonds (distance) C4'-P energy: -79.916 bonds (distance) P-C4' energy: -81.735 flat angles C4'-P-C4' energy: -75.861 flat angles P-C4'-P energy: -58.990 tors. eta vs tors. theta energy: -98.526 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 869 Temperature: 1.300000 Total energy: -1255.897798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.897798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.571842 (E_RNA) where: Base-Base interactions energy: -908.253 where: short stacking energy: -362.146 Base-Backbone interact. energy: 1.214 local terms energy: -362.533763 where: bonds (distance) C4'-P energy: -65.843 bonds (distance) P-C4' energy: -81.727 flat angles C4'-P-C4' energy: -82.668 flat angles P-C4'-P energy: -45.735 tors. eta vs tors. theta energy: -86.560 Dist. restrs. and SS energy: 13.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 869 Temperature: 1.350000 Total energy: -1322.331947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.331947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.408299 (E_RNA) where: Base-Base interactions energy: -923.868 where: short stacking energy: -365.823 Base-Backbone interact. energy: -2.936 local terms energy: -401.604501 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -107.873 flat angles C4'-P-C4' energy: -95.270 flat angles P-C4'-P energy: -54.823 tors. eta vs tors. theta energy: -90.831 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 870 Temperature: 0.900000 Total energy: -1884.936863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.936863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.314507 (E_RNA) where: Base-Base interactions energy: -1332.113 where: short stacking energy: -566.191 Base-Backbone interact. energy: 4.788 local terms energy: -564.989759 where: bonds (distance) C4'-P energy: -97.228 bonds (distance) P-C4' energy: -89.085 flat angles C4'-P-C4' energy: -131.082 flat angles P-C4'-P energy: -79.803 tors. eta vs tors. theta energy: -167.791 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 870 Temperature: 0.950000 Total energy: -1801.020603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.020603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.595639 (E_RNA) where: Base-Base interactions energy: -1249.910 where: short stacking energy: -512.028 Base-Backbone interact. energy: -1.745 local terms energy: -557.940725 where: bonds (distance) C4'-P energy: -90.543 bonds (distance) P-C4' energy: -108.397 flat angles C4'-P-C4' energy: -115.516 flat angles P-C4'-P energy: -80.101 tors. eta vs tors. theta energy: -163.384 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 870 Temperature: 1.000000 Total energy: -1708.150062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.150062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.279633 (E_RNA) where: Base-Base interactions energy: -1209.809 where: short stacking energy: -474.445 Base-Backbone interact. energy: -2.246 local terms energy: -498.223875 where: bonds (distance) C4'-P energy: -83.070 bonds (distance) P-C4' energy: -101.163 flat angles C4'-P-C4' energy: -104.104 flat angles P-C4'-P energy: -74.788 tors. eta vs tors. theta energy: -135.099 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 870 Temperature: 1.050000 Total energy: -1713.915911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.915911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.236750 (E_RNA) where: Base-Base interactions energy: -1224.111 where: short stacking energy: -503.423 Base-Backbone interact. energy: 6.312 local terms energy: -506.438079 where: bonds (distance) C4'-P energy: -83.848 bonds (distance) P-C4' energy: -95.806 flat angles C4'-P-C4' energy: -114.472 flat angles P-C4'-P energy: -60.979 tors. eta vs tors. theta energy: -151.333 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 870 Temperature: 1.100000 Total energy: -1567.378686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.378686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.626813 (E_RNA) where: Base-Base interactions energy: -1099.910 where: short stacking energy: -469.293 Base-Backbone interact. energy: 3.250 local terms energy: -471.966396 where: bonds (distance) C4'-P energy: -85.168 bonds (distance) P-C4' energy: -72.378 flat angles C4'-P-C4' energy: -111.136 flat angles P-C4'-P energy: -74.683 tors. eta vs tors. theta energy: -128.601 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 870 Temperature: 1.150000 Total energy: -1548.607131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.607131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.599427 (E_RNA) where: Base-Base interactions energy: -1046.775 where: short stacking energy: -441.126 Base-Backbone interact. energy: -3.436 local terms energy: -505.388107 where: bonds (distance) C4'-P energy: -96.808 bonds (distance) P-C4' energy: -97.350 flat angles C4'-P-C4' energy: -110.783 flat angles P-C4'-P energy: -63.508 tors. eta vs tors. theta energy: -136.939 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 870 Temperature: 1.200000 Total energy: -1434.130768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.130768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.692718 (E_RNA) where: Base-Base interactions energy: -990.354 where: short stacking energy: -414.075 Base-Backbone interact. energy: -6.246 local terms energy: -445.093510 where: bonds (distance) C4'-P energy: -76.055 bonds (distance) P-C4' energy: -94.084 flat angles C4'-P-C4' energy: -87.833 flat angles P-C4'-P energy: -67.128 tors. eta vs tors. theta energy: -119.994 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 870 Temperature: 1.250000 Total energy: -1392.425477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.425477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.703116 (E_RNA) where: Base-Base interactions energy: -975.918 where: short stacking energy: -402.270 Base-Backbone interact. energy: 0.937 local terms energy: -420.722663 where: bonds (distance) C4'-P energy: -75.775 bonds (distance) P-C4' energy: -90.064 flat angles C4'-P-C4' energy: -91.608 flat angles P-C4'-P energy: -61.867 tors. eta vs tors. theta energy: -101.409 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 870 Temperature: 1.300000 Total energy: -1289.486477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.486477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.957718 (E_RNA) where: Base-Base interactions energy: -907.560 where: short stacking energy: -369.003 Base-Backbone interact. energy: -2.101 local terms energy: -383.296399 where: bonds (distance) C4'-P energy: -66.587 bonds (distance) P-C4' energy: -85.526 flat angles C4'-P-C4' energy: -85.493 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -89.084 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 870 Temperature: 1.350000 Total energy: -1232.907360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.907360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.262729 (E_RNA) where: Base-Base interactions energy: -876.673 where: short stacking energy: -327.014 Base-Backbone interact. energy: 2.154 local terms energy: -362.743308 where: bonds (distance) C4'-P energy: -60.036 bonds (distance) P-C4' energy: -78.671 flat angles C4'-P-C4' energy: -101.876 flat angles P-C4'-P energy: -53.358 tors. eta vs tors. theta energy: -68.803 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 871 Temperature: 0.900000 Total energy: -1896.160137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.160137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.871238 (E_RNA) where: Base-Base interactions energy: -1350.585 where: short stacking energy: -578.815 Base-Backbone interact. energy: -2.558 local terms energy: -549.728339 where: bonds (distance) C4'-P energy: -98.997 bonds (distance) P-C4' energy: -99.999 flat angles C4'-P-C4' energy: -113.663 flat angles P-C4'-P energy: -74.590 tors. eta vs tors. theta energy: -162.480 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 871 Temperature: 0.950000 Total energy: -1790.333988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.333988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.207573 (E_RNA) where: Base-Base interactions energy: -1230.906 where: short stacking energy: -552.449 Base-Backbone interact. energy: -0.812 local terms energy: -565.490028 where: bonds (distance) C4'-P energy: -102.911 bonds (distance) P-C4' energy: -100.571 flat angles C4'-P-C4' energy: -116.577 flat angles P-C4'-P energy: -75.831 tors. eta vs tors. theta energy: -169.600 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 871 Temperature: 1.000000 Total energy: -1755.724142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.724142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.024720 (E_RNA) where: Base-Base interactions energy: -1203.285 where: short stacking energy: -483.893 Base-Backbone interact. energy: -3.292 local terms energy: -551.447280 where: bonds (distance) C4'-P energy: -110.127 bonds (distance) P-C4' energy: -91.937 flat angles C4'-P-C4' energy: -114.516 flat angles P-C4'-P energy: -83.375 tors. eta vs tors. theta energy: -151.492 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 871 Temperature: 1.050000 Total energy: -1675.011971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.011971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.295294 (E_RNA) where: Base-Base interactions energy: -1184.134 where: short stacking energy: -486.848 Base-Backbone interact. energy: -4.093 local terms energy: -493.067829 where: bonds (distance) C4'-P energy: -85.336 bonds (distance) P-C4' energy: -100.333 flat angles C4'-P-C4' energy: -102.518 flat angles P-C4'-P energy: -64.848 tors. eta vs tors. theta energy: -140.033 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 871 Temperature: 1.100000 Total energy: -1558.235641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.235641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.045118 (E_RNA) where: Base-Base interactions energy: -1081.181 where: short stacking energy: -472.585 Base-Backbone interact. energy: 1.640 local terms energy: -479.504257 where: bonds (distance) C4'-P energy: -83.318 bonds (distance) P-C4' energy: -108.242 flat angles C4'-P-C4' energy: -96.536 flat angles P-C4'-P energy: -63.497 tors. eta vs tors. theta energy: -127.911 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 871 Temperature: 1.150000 Total energy: -1580.543735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.543735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.794333 (E_RNA) where: Base-Base interactions energy: -1103.867 where: short stacking energy: -444.831 Base-Backbone interact. energy: -1.681 local terms energy: -477.246862 where: bonds (distance) C4'-P energy: -94.319 bonds (distance) P-C4' energy: -65.995 flat angles C4'-P-C4' energy: -107.532 flat angles P-C4'-P energy: -73.361 tors. eta vs tors. theta energy: -136.040 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 871 Temperature: 1.200000 Total energy: -1431.630151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.630151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.637129 (E_RNA) where: Base-Base interactions energy: -984.329 where: short stacking energy: -411.917 Base-Backbone interact. energy: 4.060 local terms energy: -459.367511 where: bonds (distance) C4'-P energy: -100.513 bonds (distance) P-C4' energy: -98.372 flat angles C4'-P-C4' energy: -91.669 flat angles P-C4'-P energy: -54.942 tors. eta vs tors. theta energy: -113.871 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 871 Temperature: 1.250000 Total energy: -1352.998700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.998700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.869824 (E_RNA) where: Base-Base interactions energy: -949.960 where: short stacking energy: -375.276 Base-Backbone interact. energy: -2.828 local terms energy: -409.082405 where: bonds (distance) C4'-P energy: -82.937 bonds (distance) P-C4' energy: -88.601 flat angles C4'-P-C4' energy: -104.359 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -92.921 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 871 Temperature: 1.300000 Total energy: -1249.914229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.914229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.898974 (E_RNA) where: Base-Base interactions energy: -855.348 where: short stacking energy: -322.065 Base-Backbone interact. energy: -2.816 local terms energy: -395.735624 where: bonds (distance) C4'-P energy: -81.647 bonds (distance) P-C4' energy: -85.780 flat angles C4'-P-C4' energy: -80.373 flat angles P-C4'-P energy: -58.962 tors. eta vs tors. theta energy: -88.973 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 871 Temperature: 1.350000 Total energy: -1199.994418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.994418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.197334 (E_RNA) where: Base-Base interactions energy: -846.296 where: short stacking energy: -317.386 Base-Backbone interact. energy: 0.928 local terms energy: -360.829581 where: bonds (distance) C4'-P energy: -76.253 bonds (distance) P-C4' energy: -84.993 flat angles C4'-P-C4' energy: -81.222 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -75.582 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 872 Temperature: 0.900000 Total energy: -1890.650211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.650211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.574727 (E_RNA) where: Base-Base interactions energy: -1326.838 where: short stacking energy: -563.081 Base-Backbone interact. energy: -1.039 local terms energy: -568.698594 where: bonds (distance) C4'-P energy: -104.374 bonds (distance) P-C4' energy: -99.671 flat angles C4'-P-C4' energy: -114.526 flat angles P-C4'-P energy: -82.227 tors. eta vs tors. theta energy: -167.901 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 872 Temperature: 0.950000 Total energy: -1816.173570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.173570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.467061 (E_RNA) where: Base-Base interactions energy: -1242.998 where: short stacking energy: -556.902 Base-Backbone interact. energy: -0.795 local terms energy: -579.673787 where: bonds (distance) C4'-P energy: -93.211 bonds (distance) P-C4' energy: -110.076 flat angles C4'-P-C4' energy: -118.278 flat angles P-C4'-P energy: -93.791 tors. eta vs tors. theta energy: -164.317 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 872 Temperature: 1.000000 Total energy: -1759.062801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.062801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.246779 (E_RNA) where: Base-Base interactions energy: -1230.644 where: short stacking energy: -506.231 Base-Backbone interact. energy: -2.908 local terms energy: -528.695442 where: bonds (distance) C4'-P energy: -89.753 bonds (distance) P-C4' energy: -94.948 flat angles C4'-P-C4' energy: -115.657 flat angles P-C4'-P energy: -77.646 tors. eta vs tors. theta energy: -150.692 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 872 Temperature: 1.050000 Total energy: -1688.903993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.903993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.596193 (E_RNA) where: Base-Base interactions energy: -1168.600 where: short stacking energy: -490.449 Base-Backbone interact. energy: 0.304 local terms energy: -528.300394 where: bonds (distance) C4'-P energy: -92.214 bonds (distance) P-C4' energy: -109.896 flat angles C4'-P-C4' energy: -105.610 flat angles P-C4'-P energy: -73.734 tors. eta vs tors. theta energy: -146.846 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 872 Temperature: 1.100000 Total energy: -1604.496019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.496019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.129944 (E_RNA) where: Base-Base interactions energy: -1131.449 where: short stacking energy: -474.514 Base-Backbone interact. energy: -1.778 local terms energy: -473.902806 where: bonds (distance) C4'-P energy: -79.886 bonds (distance) P-C4' energy: -90.399 flat angles C4'-P-C4' energy: -110.974 flat angles P-C4'-P energy: -62.501 tors. eta vs tors. theta energy: -130.143 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 872 Temperature: 1.150000 Total energy: -1542.738631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.738631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.594843 (E_RNA) where: Base-Base interactions energy: -1088.089 where: short stacking energy: -420.130 Base-Backbone interact. energy: 0.985 local terms energy: -456.490350 where: bonds (distance) C4'-P energy: -84.092 bonds (distance) P-C4' energy: -83.461 flat angles C4'-P-C4' energy: -113.876 flat angles P-C4'-P energy: -61.527 tors. eta vs tors. theta energy: -113.535 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 872 Temperature: 1.200000 Total energy: -1454.819229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.819229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.485684 (E_RNA) where: Base-Base interactions energy: -1009.708 where: short stacking energy: -422.357 Base-Backbone interact. energy: -2.541 local terms energy: -448.237100 where: bonds (distance) C4'-P energy: -86.325 bonds (distance) P-C4' energy: -96.102 flat angles C4'-P-C4' energy: -96.037 flat angles P-C4'-P energy: -48.951 tors. eta vs tors. theta energy: -120.822 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 872 Temperature: 1.250000 Total energy: -1378.092051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.092051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.195936 (E_RNA) where: Base-Base interactions energy: -924.614 where: short stacking energy: -394.699 Base-Backbone interact. energy: -3.317 local terms energy: -454.265411 where: bonds (distance) C4'-P energy: -73.774 bonds (distance) P-C4' energy: -90.684 flat angles C4'-P-C4' energy: -113.397 flat angles P-C4'-P energy: -64.537 tors. eta vs tors. theta energy: -111.874 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 872 Temperature: 1.300000 Total energy: -1281.412892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.412892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.025435 (E_RNA) where: Base-Base interactions energy: -882.814 where: short stacking energy: -337.361 Base-Backbone interact. energy: -0.845 local terms energy: -402.366155 where: bonds (distance) C4'-P energy: -85.237 bonds (distance) P-C4' energy: -91.436 flat angles C4'-P-C4' energy: -100.277 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -81.406 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 872 Temperature: 1.350000 Total energy: -1176.022184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.022184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.896654 (E_RNA) where: Base-Base interactions energy: -815.319 where: short stacking energy: -310.359 Base-Backbone interact. energy: -2.365 local terms energy: -366.212784 where: bonds (distance) C4'-P energy: -75.219 bonds (distance) P-C4' energy: -72.978 flat angles C4'-P-C4' energy: -87.569 flat angles P-C4'-P energy: -52.418 tors. eta vs tors. theta energy: -78.028 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 873 Temperature: 0.900000 Total energy: -1900.670712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.670712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.534158 (E_RNA) where: Base-Base interactions energy: -1344.879 where: short stacking energy: -556.660 Base-Backbone interact. energy: -1.980 local terms energy: -560.675073 where: bonds (distance) C4'-P energy: -100.189 bonds (distance) P-C4' energy: -100.804 flat angles C4'-P-C4' energy: -112.196 flat angles P-C4'-P energy: -78.047 tors. eta vs tors. theta energy: -169.439 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 873 Temperature: 0.950000 Total energy: -1775.859750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.859750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.612563 (E_RNA) where: Base-Base interactions energy: -1214.022 where: short stacking energy: -527.831 Base-Backbone interact. energy: -2.522 local terms energy: -566.068222 where: bonds (distance) C4'-P energy: -92.864 bonds (distance) P-C4' energy: -109.491 flat angles C4'-P-C4' energy: -124.692 flat angles P-C4'-P energy: -81.114 tors. eta vs tors. theta energy: -157.908 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 873 Temperature: 1.000000 Total energy: -1754.616245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.616245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.264187 (E_RNA) where: Base-Base interactions energy: -1228.051 where: short stacking energy: -507.661 Base-Backbone interact. energy: -2.963 local terms energy: -526.249321 where: bonds (distance) C4'-P energy: -73.356 bonds (distance) P-C4' energy: -109.498 flat angles C4'-P-C4' energy: -112.532 flat angles P-C4'-P energy: -83.119 tors. eta vs tors. theta energy: -147.744 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 873 Temperature: 1.050000 Total energy: -1715.978759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.978759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.859970 (E_RNA) where: Base-Base interactions energy: -1219.724 where: short stacking energy: -483.784 Base-Backbone interact. energy: -2.327 local terms energy: -500.809624 where: bonds (distance) C4'-P energy: -93.357 bonds (distance) P-C4' energy: -95.373 flat angles C4'-P-C4' energy: -102.622 flat angles P-C4'-P energy: -72.298 tors. eta vs tors. theta energy: -137.160 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 873 Temperature: 1.100000 Total energy: -1593.761367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.761367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.733912 (E_RNA) where: Base-Base interactions energy: -1113.459 where: short stacking energy: -454.363 Base-Backbone interact. energy: -1.494 local terms energy: -480.781266 where: bonds (distance) C4'-P energy: -97.985 bonds (distance) P-C4' energy: -84.737 flat angles C4'-P-C4' energy: -86.405 flat angles P-C4'-P energy: -79.619 tors. eta vs tors. theta energy: -132.035 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 873 Temperature: 1.150000 Total energy: -1621.852846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.852846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.323851 (E_RNA) where: Base-Base interactions energy: -1164.807 where: short stacking energy: -484.886 Base-Backbone interact. energy: 3.760 local terms energy: -462.276140 where: bonds (distance) C4'-P energy: -69.346 bonds (distance) P-C4' energy: -86.275 flat angles C4'-P-C4' energy: -105.645 flat angles P-C4'-P energy: -64.096 tors. eta vs tors. theta energy: -136.914 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 873 Temperature: 1.200000 Total energy: -1447.459833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.459833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.255080 (E_RNA) where: Base-Base interactions energy: -1020.226 where: short stacking energy: -409.623 Base-Backbone interact. energy: -0.546 local terms energy: -432.484024 where: bonds (distance) C4'-P energy: -82.340 bonds (distance) P-C4' energy: -86.073 flat angles C4'-P-C4' energy: -83.295 flat angles P-C4'-P energy: -67.522 tors. eta vs tors. theta energy: -113.255 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 873 Temperature: 1.250000 Total energy: -1323.711136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.711136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.890664 (E_RNA) where: Base-Base interactions energy: -894.219 where: short stacking energy: -358.273 Base-Backbone interact. energy: -1.081 local terms energy: -436.590406 where: bonds (distance) C4'-P energy: -89.333 bonds (distance) P-C4' energy: -96.717 flat angles C4'-P-C4' energy: -89.226 flat angles P-C4'-P energy: -69.832 tors. eta vs tors. theta energy: -91.482 Dist. restrs. and SS energy: 8.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 873 Temperature: 1.300000 Total energy: -1330.676951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.676951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.411823 (E_RNA) where: Base-Base interactions energy: -943.404 where: short stacking energy: -374.318 Base-Backbone interact. energy: 1.738 local terms energy: -393.746571 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -85.203 flat angles C4'-P-C4' energy: -91.994 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -104.558 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 873 Temperature: 1.350000 Total energy: -1223.090876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.090876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.764887 (E_RNA) where: Base-Base interactions energy: -866.360 where: short stacking energy: -352.601 Base-Backbone interact. energy: -2.624 local terms energy: -362.781043 where: bonds (distance) C4'-P energy: -67.903 bonds (distance) P-C4' energy: -71.899 flat angles C4'-P-C4' energy: -91.430 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -100.103 Dist. restrs. and SS energy: 8.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 874 Temperature: 0.900000 Total energy: -1906.884102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.884102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.454608 (E_RNA) where: Base-Base interactions energy: -1331.114 where: short stacking energy: -575.629 Base-Backbone interact. energy: -2.282 local terms energy: -580.058358 where: bonds (distance) C4'-P energy: -107.240 bonds (distance) P-C4' energy: -89.046 flat angles C4'-P-C4' energy: -128.121 flat angles P-C4'-P energy: -84.294 tors. eta vs tors. theta energy: -171.357 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 874 Temperature: 0.950000 Total energy: -1829.671156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.671156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.898891 (E_RNA) where: Base-Base interactions energy: -1250.595 where: short stacking energy: -546.679 Base-Backbone interact. energy: -1.049 local terms energy: -584.254345 where: bonds (distance) C4'-P energy: -106.321 bonds (distance) P-C4' energy: -99.376 flat angles C4'-P-C4' energy: -124.902 flat angles P-C4'-P energy: -84.778 tors. eta vs tors. theta energy: -168.878 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 874 Temperature: 1.000000 Total energy: -1739.287607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.287607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.016839 (E_RNA) where: Base-Base interactions energy: -1205.895 where: short stacking energy: -484.161 Base-Backbone interact. energy: -3.283 local terms energy: -532.839207 where: bonds (distance) C4'-P energy: -93.072 bonds (distance) P-C4' energy: -104.176 flat angles C4'-P-C4' energy: -116.777 flat angles P-C4'-P energy: -80.790 tors. eta vs tors. theta energy: -138.024 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 874 Temperature: 1.050000 Total energy: -1678.196831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.196831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.782989 (E_RNA) where: Base-Base interactions energy: -1184.599 where: short stacking energy: -468.703 Base-Backbone interact. energy: 0.011 local terms energy: -499.195035 where: bonds (distance) C4'-P energy: -94.095 bonds (distance) P-C4' energy: -91.107 flat angles C4'-P-C4' energy: -103.290 flat angles P-C4'-P energy: -72.132 tors. eta vs tors. theta energy: -138.571 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 874 Temperature: 1.100000 Total energy: -1600.256261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.256261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.633779 (E_RNA) where: Base-Base interactions energy: -1112.859 where: short stacking energy: -431.241 Base-Backbone interact. energy: -0.484 local terms energy: -487.290918 where: bonds (distance) C4'-P energy: -94.449 bonds (distance) P-C4' energy: -99.213 flat angles C4'-P-C4' energy: -107.135 flat angles P-C4'-P energy: -62.043 tors. eta vs tors. theta energy: -124.452 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 874 Temperature: 1.150000 Total energy: -1592.507299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.507299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.803628 (E_RNA) where: Base-Base interactions energy: -1102.331 where: short stacking energy: -468.322 Base-Backbone interact. energy: -2.008 local terms energy: -489.465119 where: bonds (distance) C4'-P energy: -100.034 bonds (distance) P-C4' energy: -93.942 flat angles C4'-P-C4' energy: -105.473 flat angles P-C4'-P energy: -55.107 tors. eta vs tors. theta energy: -134.909 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 874 Temperature: 1.200000 Total energy: -1473.338106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.338106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.501520 (E_RNA) where: Base-Base interactions energy: -1025.904 where: short stacking energy: -425.181 Base-Backbone interact. energy: -2.514 local terms energy: -454.084230 where: bonds (distance) C4'-P energy: -89.085 bonds (distance) P-C4' energy: -88.590 flat angles C4'-P-C4' energy: -96.532 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -128.245 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 874 Temperature: 1.250000 Total energy: -1315.588194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.588194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.708928 (E_RNA) where: Base-Base interactions energy: -911.694 where: short stacking energy: -400.932 Base-Backbone interact. energy: -2.798 local terms energy: -408.217257 where: bonds (distance) C4'-P energy: -72.378 bonds (distance) P-C4' energy: -78.604 flat angles C4'-P-C4' energy: -103.477 flat angles P-C4'-P energy: -53.032 tors. eta vs tors. theta energy: -100.725 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 874 Temperature: 1.300000 Total energy: -1307.516364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.516364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.503273 (E_RNA) where: Base-Base interactions energy: -928.624 where: short stacking energy: -377.547 Base-Backbone interact. energy: 6.848 local terms energy: -389.727200 where: bonds (distance) C4'-P energy: -85.413 bonds (distance) P-C4' energy: -94.677 flat angles C4'-P-C4' energy: -84.414 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -85.696 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 874 Temperature: 1.350000 Total energy: -1190.701733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.701733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.671773 (E_RNA) where: Base-Base interactions energy: -835.015 where: short stacking energy: -330.718 Base-Backbone interact. energy: -0.729 local terms energy: -370.927521 where: bonds (distance) C4'-P energy: -80.580 bonds (distance) P-C4' energy: -78.178 flat angles C4'-P-C4' energy: -80.224 flat angles P-C4'-P energy: -54.711 tors. eta vs tors. theta energy: -77.235 Dist. restrs. and SS energy: 15.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 875 Temperature: 0.900000 Total energy: -1912.722600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.722600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.256504 (E_RNA) where: Base-Base interactions energy: -1327.808 where: short stacking energy: -567.977 Base-Backbone interact. energy: -3.380 local terms energy: -589.068421 where: bonds (distance) C4'-P energy: -109.936 bonds (distance) P-C4' energy: -104.831 flat angles C4'-P-C4' energy: -122.337 flat angles P-C4'-P energy: -76.136 tors. eta vs tors. theta energy: -175.829 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 875 Temperature: 0.950000 Total energy: -1816.209149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.209149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.719284 (E_RNA) where: Base-Base interactions energy: -1256.765 where: short stacking energy: -555.990 Base-Backbone interact. energy: -2.564 local terms energy: -565.390328 where: bonds (distance) C4'-P energy: -93.451 bonds (distance) P-C4' energy: -103.545 flat angles C4'-P-C4' energy: -113.680 flat angles P-C4'-P energy: -79.752 tors. eta vs tors. theta energy: -174.962 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 875 Temperature: 1.000000 Total energy: -1776.828672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.828672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.852097 (E_RNA) where: Base-Base interactions energy: -1220.785 where: short stacking energy: -509.686 Base-Backbone interact. energy: -3.269 local terms energy: -555.797236 where: bonds (distance) C4'-P energy: -96.814 bonds (distance) P-C4' energy: -106.104 flat angles C4'-P-C4' energy: -121.886 flat angles P-C4'-P energy: -79.818 tors. eta vs tors. theta energy: -151.176 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 875 Temperature: 1.050000 Total energy: -1721.189775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.189775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.515565 (E_RNA) where: Base-Base interactions energy: -1226.019 where: short stacking energy: -507.083 Base-Backbone interact. energy: 1.870 local terms energy: -506.367025 where: bonds (distance) C4'-P energy: -93.357 bonds (distance) P-C4' energy: -88.026 flat angles C4'-P-C4' energy: -102.755 flat angles P-C4'-P energy: -71.026 tors. eta vs tors. theta energy: -151.204 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 875 Temperature: 1.100000 Total energy: -1583.545937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.545937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.925566 (E_RNA) where: Base-Base interactions energy: -1115.922 where: short stacking energy: -456.503 Base-Backbone interact. energy: -0.924 local terms energy: -471.079926 where: bonds (distance) C4'-P energy: -92.027 bonds (distance) P-C4' energy: -83.383 flat angles C4'-P-C4' energy: -97.959 flat angles P-C4'-P energy: -73.093 tors. eta vs tors. theta energy: -124.618 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 875 Temperature: 1.150000 Total energy: -1508.776882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.776882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.794492 (E_RNA) where: Base-Base interactions energy: -1038.983 where: short stacking energy: -433.866 Base-Backbone interact. energy: -3.970 local terms energy: -472.841024 where: bonds (distance) C4'-P energy: -82.479 bonds (distance) P-C4' energy: -94.439 flat angles C4'-P-C4' energy: -103.453 flat angles P-C4'-P energy: -69.614 tors. eta vs tors. theta energy: -122.856 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 875 Temperature: 1.200000 Total energy: -1519.554131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.554131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.404498 (E_RNA) where: Base-Base interactions energy: -1075.738 where: short stacking energy: -439.398 Base-Backbone interact. energy: 14.308 local terms energy: -460.973952 where: bonds (distance) C4'-P energy: -95.938 bonds (distance) P-C4' energy: -79.268 flat angles C4'-P-C4' energy: -97.957 flat angles P-C4'-P energy: -61.071 tors. eta vs tors. theta energy: -126.740 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 875 Temperature: 1.250000 Total energy: -1361.232541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.232541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.732098 (E_RNA) where: Base-Base interactions energy: -928.424 where: short stacking energy: -376.899 Base-Backbone interact. energy: 6.493 local terms energy: -443.801021 where: bonds (distance) C4'-P energy: -100.151 bonds (distance) P-C4' energy: -92.079 flat angles C4'-P-C4' energy: -87.984 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -108.884 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 875 Temperature: 1.300000 Total energy: -1262.759563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.759563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.737954 (E_RNA) where: Base-Base interactions energy: -879.414 where: short stacking energy: -349.250 Base-Backbone interact. energy: 3.940 local terms energy: -393.263272 where: bonds (distance) C4'-P energy: -75.794 bonds (distance) P-C4' energy: -86.216 flat angles C4'-P-C4' energy: -88.518 flat angles P-C4'-P energy: -61.322 tors. eta vs tors. theta energy: -81.414 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 875 Temperature: 1.350000 Total energy: -1184.226612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.226612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.812636 (E_RNA) where: Base-Base interactions energy: -804.500 where: short stacking energy: -308.058 Base-Backbone interact. energy: 1.772 local terms energy: -396.084530 where: bonds (distance) C4'-P energy: -87.791 bonds (distance) P-C4' energy: -87.714 flat angles C4'-P-C4' energy: -102.506 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -67.772 Dist. restrs. and SS energy: 14.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 876 Temperature: 0.900000 Total energy: -1904.341085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.341085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.174615 (E_RNA) where: Base-Base interactions energy: -1342.200 where: short stacking energy: -575.150 Base-Backbone interact. energy: -0.531 local terms energy: -568.444046 where: bonds (distance) C4'-P energy: -96.616 bonds (distance) P-C4' energy: -99.714 flat angles C4'-P-C4' energy: -118.944 flat angles P-C4'-P energy: -81.375 tors. eta vs tors. theta energy: -171.795 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 876 Temperature: 0.950000 Total energy: -1809.981455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.981455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.453214 (E_RNA) where: Base-Base interactions energy: -1237.307 where: short stacking energy: -539.097 Base-Backbone interact. energy: 1.523 local terms energy: -580.669126 where: bonds (distance) C4'-P energy: -98.923 bonds (distance) P-C4' energy: -112.154 flat angles C4'-P-C4' energy: -129.642 flat angles P-C4'-P energy: -81.027 tors. eta vs tors. theta energy: -158.924 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 876 Temperature: 1.000000 Total energy: -1767.137483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.137483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.536922 (E_RNA) where: Base-Base interactions energy: -1263.897 where: short stacking energy: -533.074 Base-Backbone interact. energy: -2.846 local terms energy: -507.794076 where: bonds (distance) C4'-P energy: -73.910 bonds (distance) P-C4' energy: -105.708 flat angles C4'-P-C4' energy: -109.689 flat angles P-C4'-P energy: -63.188 tors. eta vs tors. theta energy: -155.299 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 876 Temperature: 1.050000 Total energy: -1713.759424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.759424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.232517 (E_RNA) where: Base-Base interactions energy: -1203.868 where: short stacking energy: -492.296 Base-Backbone interact. energy: 0.764 local terms energy: -513.127686 where: bonds (distance) C4'-P energy: -92.866 bonds (distance) P-C4' energy: -91.105 flat angles C4'-P-C4' energy: -113.353 flat angles P-C4'-P energy: -69.535 tors. eta vs tors. theta energy: -146.268 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 876 Temperature: 1.100000 Total energy: -1572.062958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.062958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.531317 (E_RNA) where: Base-Base interactions energy: -1096.933 where: short stacking energy: -467.131 Base-Backbone interact. energy: -2.049 local terms energy: -474.549386 where: bonds (distance) C4'-P energy: -83.454 bonds (distance) P-C4' energy: -79.633 flat angles C4'-P-C4' energy: -103.084 flat angles P-C4'-P energy: -82.497 tors. eta vs tors. theta energy: -125.881 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 876 Temperature: 1.150000 Total energy: -1555.888343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.888343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.975414 (E_RNA) where: Base-Base interactions energy: -1067.723 where: short stacking energy: -428.635 Base-Backbone interact. energy: -5.681 local terms energy: -488.571299 where: bonds (distance) C4'-P energy: -91.503 bonds (distance) P-C4' energy: -87.403 flat angles C4'-P-C4' energy: -106.692 flat angles P-C4'-P energy: -69.866 tors. eta vs tors. theta energy: -133.107 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 876 Temperature: 1.200000 Total energy: -1526.719544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.719544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.898062 (E_RNA) where: Base-Base interactions energy: -1053.445 where: short stacking energy: -438.521 Base-Backbone interact. energy: -3.089 local terms energy: -471.363964 where: bonds (distance) C4'-P energy: -83.915 bonds (distance) P-C4' energy: -97.595 flat angles C4'-P-C4' energy: -93.158 flat angles P-C4'-P energy: -64.931 tors. eta vs tors. theta energy: -131.764 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 876 Temperature: 1.250000 Total energy: -1337.814216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.814216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.103167 (E_RNA) where: Base-Base interactions energy: -948.066 where: short stacking energy: -384.047 Base-Backbone interact. energy: -0.760 local terms energy: -393.276650 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -94.553 flat angles C4'-P-C4' energy: -96.827 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -100.693 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 876 Temperature: 1.300000 Total energy: -1273.205508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.205508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.446226 (E_RNA) where: Base-Base interactions energy: -865.104 where: short stacking energy: -353.506 Base-Backbone interact. energy: -3.928 local terms energy: -411.414228 where: bonds (distance) C4'-P energy: -84.952 bonds (distance) P-C4' energy: -95.944 flat angles C4'-P-C4' energy: -83.987 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -99.494 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 876 Temperature: 1.350000 Total energy: -1210.448364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.448364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.031423 (E_RNA) where: Base-Base interactions energy: -839.387 where: short stacking energy: -342.635 Base-Backbone interact. energy: -1.197 local terms energy: -379.447242 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -93.068 flat angles C4'-P-C4' energy: -90.842 flat angles P-C4'-P energy: -52.120 tors. eta vs tors. theta energy: -87.518 Dist. restrs. and SS energy: 9.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 877 Temperature: 0.900000 Total energy: -1891.243827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.243827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.886110 (E_RNA) where: Base-Base interactions energy: -1296.826 where: short stacking energy: -569.266 Base-Backbone interact. energy: -3.431 local terms energy: -598.628839 where: bonds (distance) C4'-P energy: -103.246 bonds (distance) P-C4' energy: -102.153 flat angles C4'-P-C4' energy: -130.019 flat angles P-C4'-P energy: -85.595 tors. eta vs tors. theta energy: -177.616 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 877 Temperature: 0.950000 Total energy: -1831.497949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.497949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.886133 (E_RNA) where: Base-Base interactions energy: -1259.766 where: short stacking energy: -544.542 Base-Backbone interact. energy: 0.924 local terms energy: -580.043714 where: bonds (distance) C4'-P energy: -105.922 bonds (distance) P-C4' energy: -91.191 flat angles C4'-P-C4' energy: -122.611 flat angles P-C4'-P energy: -88.877 tors. eta vs tors. theta energy: -171.443 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 877 Temperature: 1.000000 Total energy: -1755.451218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.451218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.032890 (E_RNA) where: Base-Base interactions energy: -1231.979 where: short stacking energy: -522.658 Base-Backbone interact. energy: -1.480 local terms energy: -536.573232 where: bonds (distance) C4'-P energy: -86.502 bonds (distance) P-C4' energy: -104.555 flat angles C4'-P-C4' energy: -119.502 flat angles P-C4'-P energy: -67.298 tors. eta vs tors. theta energy: -158.717 Dist. restrs. and SS energy: 14.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 877 Temperature: 1.050000 Total energy: -1730.686529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.686529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.306376 (E_RNA) where: Base-Base interactions energy: -1208.201 where: short stacking energy: -501.864 Base-Backbone interact. energy: -2.509 local terms energy: -523.596371 where: bonds (distance) C4'-P energy: -98.280 bonds (distance) P-C4' energy: -88.213 flat angles C4'-P-C4' energy: -117.552 flat angles P-C4'-P energy: -76.059 tors. eta vs tors. theta energy: -143.494 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 877 Temperature: 1.100000 Total energy: -1560.053452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.053452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.597155 (E_RNA) where: Base-Base interactions energy: -1078.094 where: short stacking energy: -444.838 Base-Backbone interact. energy: -0.869 local terms energy: -489.633776 where: bonds (distance) C4'-P energy: -89.886 bonds (distance) P-C4' energy: -101.865 flat angles C4'-P-C4' energy: -96.111 flat angles P-C4'-P energy: -79.334 tors. eta vs tors. theta energy: -122.439 Dist. restrs. and SS energy: 8.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 877 Temperature: 1.150000 Total energy: -1530.769259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.769259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.350478 (E_RNA) where: Base-Base interactions energy: -1079.755 where: short stacking energy: -472.230 Base-Backbone interact. energy: -1.539 local terms energy: -458.056663 where: bonds (distance) C4'-P energy: -91.282 bonds (distance) P-C4' energy: -85.400 flat angles C4'-P-C4' energy: -96.842 flat angles P-C4'-P energy: -48.530 tors. eta vs tors. theta energy: -136.004 Dist. restrs. and SS energy: 8.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 877 Temperature: 1.200000 Total energy: -1468.692674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.692674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.156856 (E_RNA) where: Base-Base interactions energy: -1024.363 where: short stacking energy: -415.416 Base-Backbone interact. energy: 0.621 local terms energy: -446.414892 where: bonds (distance) C4'-P energy: -97.238 bonds (distance) P-C4' energy: -91.766 flat angles C4'-P-C4' energy: -84.467 flat angles P-C4'-P energy: -60.918 tors. eta vs tors. theta energy: -112.027 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 877 Temperature: 1.250000 Total energy: -1367.443472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.443472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.042765 (E_RNA) where: Base-Base interactions energy: -961.292 where: short stacking energy: -383.608 Base-Backbone interact. energy: -2.010 local terms energy: -409.740333 where: bonds (distance) C4'-P energy: -67.714 bonds (distance) P-C4' energy: -79.388 flat angles C4'-P-C4' energy: -95.028 flat angles P-C4'-P energy: -65.505 tors. eta vs tors. theta energy: -102.105 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 877 Temperature: 1.300000 Total energy: -1263.140491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.140491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.583507 (E_RNA) where: Base-Base interactions energy: -878.736 where: short stacking energy: -367.954 Base-Backbone interact. energy: 2.380 local terms energy: -391.226885 where: bonds (distance) C4'-P energy: -78.385 bonds (distance) P-C4' energy: -92.278 flat angles C4'-P-C4' energy: -86.763 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -87.028 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 877 Temperature: 1.350000 Total energy: -1160.354708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.354708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.954799 (E_RNA) where: Base-Base interactions energy: -803.639 where: short stacking energy: -324.633 Base-Backbone interact. energy: 4.765 local terms energy: -373.080484 where: bonds (distance) C4'-P energy: -70.097 bonds (distance) P-C4' energy: -71.378 flat angles C4'-P-C4' energy: -89.376 flat angles P-C4'-P energy: -56.909 tors. eta vs tors. theta energy: -85.320 Dist. restrs. and SS energy: 11.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 878 Temperature: 0.900000 Total energy: -1914.653384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.653384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.633071 (E_RNA) where: Base-Base interactions energy: -1323.103 where: short stacking energy: -564.978 Base-Backbone interact. energy: -1.919 local terms energy: -596.611007 where: bonds (distance) C4'-P energy: -106.265 bonds (distance) P-C4' energy: -118.049 flat angles C4'-P-C4' energy: -121.578 flat angles P-C4'-P energy: -76.573 tors. eta vs tors. theta energy: -174.147 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 878 Temperature: 0.950000 Total energy: -1819.670839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.670839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.069724 (E_RNA) where: Base-Base interactions energy: -1265.816 where: short stacking energy: -547.672 Base-Backbone interact. energy: -0.146 local terms energy: -560.107393 where: bonds (distance) C4'-P energy: -109.010 bonds (distance) P-C4' energy: -91.371 flat angles C4'-P-C4' energy: -123.836 flat angles P-C4'-P energy: -72.122 tors. eta vs tors. theta energy: -163.769 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 878 Temperature: 1.000000 Total energy: -1722.293328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.293328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.771180 (E_RNA) where: Base-Base interactions energy: -1206.154 where: short stacking energy: -519.883 Base-Backbone interact. energy: 2.921 local terms energy: -525.538166 where: bonds (distance) C4'-P energy: -87.126 bonds (distance) P-C4' energy: -99.394 flat angles C4'-P-C4' energy: -110.796 flat angles P-C4'-P energy: -83.929 tors. eta vs tors. theta energy: -144.293 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 878 Temperature: 1.050000 Total energy: -1714.480373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.480373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.136565 (E_RNA) where: Base-Base interactions energy: -1239.029 where: short stacking energy: -490.583 Base-Backbone interact. energy: -1.757 local terms energy: -486.349981 where: bonds (distance) C4'-P energy: -90.223 bonds (distance) P-C4' energy: -93.217 flat angles C4'-P-C4' energy: -97.433 flat angles P-C4'-P energy: -57.857 tors. eta vs tors. theta energy: -147.620 Dist. restrs. and SS energy: 12.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 878 Temperature: 1.100000 Total energy: -1597.331970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.331970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.406153 (E_RNA) where: Base-Base interactions energy: -1101.153 where: short stacking energy: -461.695 Base-Backbone interact. energy: 0.446 local terms energy: -501.699930 where: bonds (distance) C4'-P energy: -95.870 bonds (distance) P-C4' energy: -89.105 flat angles C4'-P-C4' energy: -112.508 flat angles P-C4'-P energy: -71.018 tors. eta vs tors. theta energy: -133.199 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 878 Temperature: 1.150000 Total energy: -1581.416326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.416326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.150005 (E_RNA) where: Base-Base interactions energy: -1106.794 where: short stacking energy: -438.142 Base-Backbone interact. energy: 0.663 local terms energy: -477.019209 where: bonds (distance) C4'-P energy: -86.782 bonds (distance) P-C4' energy: -85.681 flat angles C4'-P-C4' energy: -104.957 flat angles P-C4'-P energy: -78.766 tors. eta vs tors. theta energy: -120.833 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 878 Temperature: 1.200000 Total energy: -1499.662083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.662083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.355427 (E_RNA) where: Base-Base interactions energy: -1038.814 where: short stacking energy: -423.782 Base-Backbone interact. energy: -3.507 local terms energy: -460.034470 where: bonds (distance) C4'-P energy: -81.935 bonds (distance) P-C4' energy: -82.006 flat angles C4'-P-C4' energy: -108.704 flat angles P-C4'-P energy: -73.996 tors. eta vs tors. theta energy: -113.394 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 878 Temperature: 1.250000 Total energy: -1391.295991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.295991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.300505 (E_RNA) where: Base-Base interactions energy: -966.134 where: short stacking energy: -391.780 Base-Backbone interact. energy: 1.935 local terms energy: -431.102165 where: bonds (distance) C4'-P energy: -84.650 bonds (distance) P-C4' energy: -93.402 flat angles C4'-P-C4' energy: -97.613 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -107.279 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 878 Temperature: 1.300000 Total energy: -1260.077619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.077619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.823407 (E_RNA) where: Base-Base interactions energy: -897.943 where: short stacking energy: -365.381 Base-Backbone interact. energy: 5.203 local terms energy: -373.083439 where: bonds (distance) C4'-P energy: -79.754 bonds (distance) P-C4' energy: -76.006 flat angles C4'-P-C4' energy: -90.234 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -69.916 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 878 Temperature: 1.350000 Total energy: -1192.953563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.953563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.615848 (E_RNA) where: Base-Base interactions energy: -806.313 where: short stacking energy: -299.645 Base-Backbone interact. energy: -2.968 local terms energy: -392.334913 where: bonds (distance) C4'-P energy: -82.548 bonds (distance) P-C4' energy: -90.996 flat angles C4'-P-C4' energy: -80.665 flat angles P-C4'-P energy: -59.911 tors. eta vs tors. theta energy: -78.214 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 879 Temperature: 0.900000 Total energy: -1921.169566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.169566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.175761 (E_RNA) where: Base-Base interactions energy: -1347.694 where: short stacking energy: -574.131 Base-Backbone interact. energy: 0.018 local terms energy: -580.500299 where: bonds (distance) C4'-P energy: -116.010 bonds (distance) P-C4' energy: -108.852 flat angles C4'-P-C4' energy: -111.313 flat angles P-C4'-P energy: -72.728 tors. eta vs tors. theta energy: -171.597 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 879 Temperature: 0.950000 Total energy: -1820.260034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.260034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.772673 (E_RNA) where: Base-Base interactions energy: -1245.646 where: short stacking energy: -548.769 Base-Backbone interact. energy: 2.283 local terms energy: -578.409939 where: bonds (distance) C4'-P energy: -110.325 bonds (distance) P-C4' energy: -95.363 flat angles C4'-P-C4' energy: -122.936 flat angles P-C4'-P energy: -83.535 tors. eta vs tors. theta energy: -166.251 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 879 Temperature: 1.000000 Total energy: -1776.824529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.824529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.612299 (E_RNA) where: Base-Base interactions energy: -1226.661 where: short stacking energy: -507.912 Base-Backbone interact. energy: -3.763 local terms energy: -549.188331 where: bonds (distance) C4'-P energy: -100.368 bonds (distance) P-C4' energy: -114.610 flat angles C4'-P-C4' energy: -112.180 flat angles P-C4'-P energy: -68.943 tors. eta vs tors. theta energy: -153.088 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 879 Temperature: 1.050000 Total energy: -1705.787044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.787044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.193117 (E_RNA) where: Base-Base interactions energy: -1205.935 where: short stacking energy: -507.694 Base-Backbone interact. energy: 4.087 local terms energy: -513.345578 where: bonds (distance) C4'-P energy: -94.268 bonds (distance) P-C4' energy: -105.669 flat angles C4'-P-C4' energy: -110.232 flat angles P-C4'-P energy: -66.701 tors. eta vs tors. theta energy: -136.475 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 879 Temperature: 1.100000 Total energy: -1589.779944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.779944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.744948 (E_RNA) where: Base-Base interactions energy: -1112.170 where: short stacking energy: -461.535 Base-Backbone interact. energy: -1.125 local terms energy: -481.450048 where: bonds (distance) C4'-P energy: -80.515 bonds (distance) P-C4' energy: -94.140 flat angles C4'-P-C4' energy: -105.880 flat angles P-C4'-P energy: -73.186 tors. eta vs tors. theta energy: -127.730 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 879 Temperature: 1.150000 Total energy: -1504.735255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.735255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.866658 (E_RNA) where: Base-Base interactions energy: -1070.438 where: short stacking energy: -432.386 Base-Backbone interact. energy: -1.813 local terms energy: -433.615957 where: bonds (distance) C4'-P energy: -76.923 bonds (distance) P-C4' energy: -88.318 flat angles C4'-P-C4' energy: -100.602 flat angles P-C4'-P energy: -50.304 tors. eta vs tors. theta energy: -117.469 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 879 Temperature: 1.200000 Total energy: -1472.341326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.341326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.786207 (E_RNA) where: Base-Base interactions energy: -1018.637 where: short stacking energy: -429.005 Base-Backbone interact. energy: -3.246 local terms energy: -452.903275 where: bonds (distance) C4'-P energy: -82.553 bonds (distance) P-C4' energy: -83.809 flat angles C4'-P-C4' energy: -108.720 flat angles P-C4'-P energy: -52.433 tors. eta vs tors. theta energy: -125.387 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 879 Temperature: 1.250000 Total energy: -1384.208741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.208741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.730709 (E_RNA) where: Base-Base interactions energy: -944.924 where: short stacking energy: -380.425 Base-Backbone interact. energy: -1.687 local terms energy: -440.119669 where: bonds (distance) C4'-P energy: -85.923 bonds (distance) P-C4' energy: -78.601 flat angles C4'-P-C4' energy: -98.097 flat angles P-C4'-P energy: -68.206 tors. eta vs tors. theta energy: -109.293 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 879 Temperature: 1.300000 Total energy: -1282.428909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.428909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.505893 (E_RNA) where: Base-Base interactions energy: -910.774 where: short stacking energy: -359.743 Base-Backbone interact. energy: 6.953 local terms energy: -386.685149 where: bonds (distance) C4'-P energy: -73.620 bonds (distance) P-C4' energy: -87.070 flat angles C4'-P-C4' energy: -95.634 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -83.149 Dist. restrs. and SS energy: 8.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 879 Temperature: 1.350000 Total energy: -1212.255337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.255337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.763877 (E_RNA) where: Base-Base interactions energy: -859.716 where: short stacking energy: -364.242 Base-Backbone interact. energy: 0.735 local terms energy: -360.783156 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -75.814 flat angles C4'-P-C4' energy: -89.915 flat angles P-C4'-P energy: -48.499 tors. eta vs tors. theta energy: -90.702 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 880 Temperature: 0.900000 Total energy: -1926.551857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.551857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.992287 (E_RNA) where: Base-Base interactions energy: -1370.258 where: short stacking energy: -588.691 Base-Backbone interact. energy: 1.554 local terms energy: -565.288800 where: bonds (distance) C4'-P energy: -101.964 bonds (distance) P-C4' energy: -87.171 flat angles C4'-P-C4' energy: -118.928 flat angles P-C4'-P energy: -82.918 tors. eta vs tors. theta energy: -174.308 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 880 Temperature: 0.950000 Total energy: -1818.152608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.152608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.163300 (E_RNA) where: Base-Base interactions energy: -1250.836 where: short stacking energy: -549.111 Base-Backbone interact. energy: -4.638 local terms energy: -563.689968 where: bonds (distance) C4'-P energy: -101.570 bonds (distance) P-C4' energy: -101.084 flat angles C4'-P-C4' energy: -119.152 flat angles P-C4'-P energy: -76.776 tors. eta vs tors. theta energy: -165.109 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 880 Temperature: 1.000000 Total energy: -1744.683664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.683664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.480183 (E_RNA) where: Base-Base interactions energy: -1225.720 where: short stacking energy: -502.532 Base-Backbone interact. energy: -1.216 local terms energy: -520.544006 where: bonds (distance) C4'-P energy: -88.949 bonds (distance) P-C4' energy: -97.792 flat angles C4'-P-C4' energy: -107.843 flat angles P-C4'-P energy: -75.399 tors. eta vs tors. theta energy: -150.560 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 880 Temperature: 1.050000 Total energy: -1719.905627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.905627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.027146 (E_RNA) where: Base-Base interactions energy: -1224.710 where: short stacking energy: -494.545 Base-Backbone interact. energy: 7.202 local terms energy: -510.518870 where: bonds (distance) C4'-P energy: -81.759 bonds (distance) P-C4' energy: -100.398 flat angles C4'-P-C4' energy: -108.722 flat angles P-C4'-P energy: -74.060 tors. eta vs tors. theta energy: -145.581 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 880 Temperature: 1.100000 Total energy: -1570.635023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.635023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.385268 (E_RNA) where: Base-Base interactions energy: -1107.855 where: short stacking energy: -476.565 Base-Backbone interact. energy: -1.929 local terms energy: -462.600595 where: bonds (distance) C4'-P energy: -85.902 bonds (distance) P-C4' energy: -84.575 flat angles C4'-P-C4' energy: -112.469 flat angles P-C4'-P energy: -63.303 tors. eta vs tors. theta energy: -116.350 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 880 Temperature: 1.150000 Total energy: -1536.462970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.462970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.835279 (E_RNA) where: Base-Base interactions energy: -1091.556 where: short stacking energy: -440.485 Base-Backbone interact. energy: -2.431 local terms energy: -448.848985 where: bonds (distance) C4'-P energy: -84.358 bonds (distance) P-C4' energy: -85.656 flat angles C4'-P-C4' energy: -94.783 flat angles P-C4'-P energy: -57.751 tors. eta vs tors. theta energy: -126.301 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 880 Temperature: 1.200000 Total energy: -1495.432787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.432787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.390667 (E_RNA) where: Base-Base interactions energy: -1028.755 where: short stacking energy: -426.396 Base-Backbone interact. energy: -0.485 local terms energy: -468.150338 where: bonds (distance) C4'-P energy: -94.734 bonds (distance) P-C4' energy: -95.315 flat angles C4'-P-C4' energy: -102.831 flat angles P-C4'-P energy: -63.628 tors. eta vs tors. theta energy: -111.642 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 880 Temperature: 1.250000 Total energy: -1384.813509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.813509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.307872 (E_RNA) where: Base-Base interactions energy: -973.236 where: short stacking energy: -393.176 Base-Backbone interact. energy: -0.569 local terms energy: -413.502895 where: bonds (distance) C4'-P energy: -87.830 bonds (distance) P-C4' energy: -78.683 flat angles C4'-P-C4' energy: -90.453 flat angles P-C4'-P energy: -53.323 tors. eta vs tors. theta energy: -103.213 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 880 Temperature: 1.300000 Total energy: -1290.592605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.592605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.858929 (E_RNA) where: Base-Base interactions energy: -907.322 where: short stacking energy: -343.408 Base-Backbone interact. energy: -0.386 local terms energy: -393.151188 where: bonds (distance) C4'-P energy: -89.259 bonds (distance) P-C4' energy: -84.044 flat angles C4'-P-C4' energy: -76.199 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -101.968 Dist. restrs. and SS energy: 10.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 880 Temperature: 1.350000 Total energy: -1229.736413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.736413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.881472 (E_RNA) where: Base-Base interactions energy: -864.854 where: short stacking energy: -328.272 Base-Backbone interact. energy: 1.179 local terms energy: -371.206578 where: bonds (distance) C4'-P energy: -78.272 bonds (distance) P-C4' energy: -84.436 flat angles C4'-P-C4' energy: -75.083 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -86.210 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 881 Temperature: 0.900000 Total energy: -1900.958521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.958521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.878464 (E_RNA) where: Base-Base interactions energy: -1332.034 where: short stacking energy: -548.012 Base-Backbone interact. energy: -1.838 local terms energy: -576.006416 where: bonds (distance) C4'-P energy: -98.586 bonds (distance) P-C4' energy: -107.650 flat angles C4'-P-C4' energy: -123.601 flat angles P-C4'-P energy: -81.328 tors. eta vs tors. theta energy: -164.841 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 881 Temperature: 0.950000 Total energy: -1829.789892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.789892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.591777 (E_RNA) where: Base-Base interactions energy: -1265.368 where: short stacking energy: -544.590 Base-Backbone interact. energy: -3.294 local terms energy: -561.930246 where: bonds (distance) C4'-P energy: -98.719 bonds (distance) P-C4' energy: -100.891 flat angles C4'-P-C4' energy: -111.602 flat angles P-C4'-P energy: -84.150 tors. eta vs tors. theta energy: -166.569 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 881 Temperature: 1.000000 Total energy: -1765.128670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.128670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.581397 (E_RNA) where: Base-Base interactions energy: -1225.768 where: short stacking energy: -513.969 Base-Backbone interact. energy: -2.520 local terms energy: -539.292667 where: bonds (distance) C4'-P energy: -108.491 bonds (distance) P-C4' energy: -89.873 flat angles C4'-P-C4' energy: -116.606 flat angles P-C4'-P energy: -71.332 tors. eta vs tors. theta energy: -152.991 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 881 Temperature: 1.050000 Total energy: -1735.532138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.532138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.982873 (E_RNA) where: Base-Base interactions energy: -1235.959 where: short stacking energy: -500.571 Base-Backbone interact. energy: -2.289 local terms energy: -505.735525 where: bonds (distance) C4'-P energy: -96.078 bonds (distance) P-C4' energy: -84.658 flat angles C4'-P-C4' energy: -104.851 flat angles P-C4'-P energy: -75.215 tors. eta vs tors. theta energy: -144.934 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 881 Temperature: 1.100000 Total energy: -1620.863788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.863788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.196551 (E_RNA) where: Base-Base interactions energy: -1110.841 where: short stacking energy: -466.798 Base-Backbone interact. energy: 2.879 local terms energy: -514.233990 where: bonds (distance) C4'-P energy: -96.927 bonds (distance) P-C4' energy: -95.413 flat angles C4'-P-C4' energy: -101.344 flat angles P-C4'-P energy: -70.248 tors. eta vs tors. theta energy: -150.301 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 881 Temperature: 1.150000 Total energy: -1523.439463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.439463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.971927 (E_RNA) where: Base-Base interactions energy: -1056.415 where: short stacking energy: -436.355 Base-Backbone interact. energy: -2.955 local terms energy: -468.601771 where: bonds (distance) C4'-P energy: -94.290 bonds (distance) P-C4' energy: -79.154 flat angles C4'-P-C4' energy: -101.708 flat angles P-C4'-P energy: -76.228 tors. eta vs tors. theta energy: -117.222 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 881 Temperature: 1.200000 Total energy: -1526.561965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.561965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.342766 (E_RNA) where: Base-Base interactions energy: -1075.189 where: short stacking energy: -435.759 Base-Backbone interact. energy: 0.815 local terms energy: -460.969252 where: bonds (distance) C4'-P energy: -87.019 bonds (distance) P-C4' energy: -77.182 flat angles C4'-P-C4' energy: -102.762 flat angles P-C4'-P energy: -66.717 tors. eta vs tors. theta energy: -127.289 Dist. restrs. and SS energy: 8.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 881 Temperature: 1.250000 Total energy: -1437.960446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.960446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.462196 (E_RNA) where: Base-Base interactions energy: -989.131 where: short stacking energy: -382.999 Base-Backbone interact. energy: -1.169 local terms energy: -451.163045 where: bonds (distance) C4'-P energy: -91.192 bonds (distance) P-C4' energy: -85.836 flat angles C4'-P-C4' energy: -101.093 flat angles P-C4'-P energy: -63.118 tors. eta vs tors. theta energy: -109.923 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 881 Temperature: 1.300000 Total energy: -1362.554484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.554484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.762727 (E_RNA) where: Base-Base interactions energy: -937.459 where: short stacking energy: -383.388 Base-Backbone interact. energy: -3.541 local terms energy: -433.761945 where: bonds (distance) C4'-P energy: -101.044 bonds (distance) P-C4' energy: -85.989 flat angles C4'-P-C4' energy: -101.619 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -100.890 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 881 Temperature: 1.350000 Total energy: -1241.545996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.545996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.519461 (E_RNA) where: Base-Base interactions energy: -877.343 where: short stacking energy: -350.072 Base-Backbone interact. energy: 3.515 local terms energy: -379.691230 where: bonds (distance) C4'-P energy: -88.081 bonds (distance) P-C4' energy: -74.865 flat angles C4'-P-C4' energy: -89.438 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -86.259 Dist. restrs. and SS energy: 11.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 882 Temperature: 0.900000 Total energy: -1910.600039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.600039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.213973 (E_RNA) where: Base-Base interactions energy: -1336.638 where: short stacking energy: -554.873 Base-Backbone interact. energy: 1.089 local terms energy: -581.664854 where: bonds (distance) C4'-P energy: -95.403 bonds (distance) P-C4' energy: -103.799 flat angles C4'-P-C4' energy: -120.172 flat angles P-C4'-P energy: -89.472 tors. eta vs tors. theta energy: -172.818 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 882 Temperature: 0.950000 Total energy: -1842.630674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.630674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.105948 (E_RNA) where: Base-Base interactions energy: -1281.655 where: short stacking energy: -528.990 Base-Backbone interact. energy: -0.676 local terms energy: -561.774518 where: bonds (distance) C4'-P energy: -105.272 bonds (distance) P-C4' energy: -109.048 flat angles C4'-P-C4' energy: -115.978 flat angles P-C4'-P energy: -75.974 tors. eta vs tors. theta energy: -155.502 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 882 Temperature: 1.000000 Total energy: -1794.239622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.239622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.907978 (E_RNA) where: Base-Base interactions energy: -1255.827 where: short stacking energy: -533.747 Base-Backbone interact. energy: -3.745 local terms energy: -536.336239 where: bonds (distance) C4'-P energy: -97.517 bonds (distance) P-C4' energy: -99.258 flat angles C4'-P-C4' energy: -111.660 flat angles P-C4'-P energy: -79.162 tors. eta vs tors. theta energy: -148.739 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 882 Temperature: 1.050000 Total energy: -1669.724412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.724412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.039580 (E_RNA) where: Base-Base interactions energy: -1174.639 where: short stacking energy: -485.847 Base-Backbone interact. energy: -2.752 local terms energy: -506.648982 where: bonds (distance) C4'-P energy: -108.406 bonds (distance) P-C4' energy: -101.613 flat angles C4'-P-C4' energy: -92.486 flat angles P-C4'-P energy: -63.011 tors. eta vs tors. theta energy: -141.132 Dist. restrs. and SS energy: 14.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 882 Temperature: 1.100000 Total energy: -1617.945489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.945489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.445376 (E_RNA) where: Base-Base interactions energy: -1097.416 where: short stacking energy: -482.245 Base-Backbone interact. energy: -3.411 local terms energy: -518.618818 where: bonds (distance) C4'-P energy: -93.168 bonds (distance) P-C4' energy: -99.462 flat angles C4'-P-C4' energy: -120.981 flat angles P-C4'-P energy: -66.206 tors. eta vs tors. theta energy: -138.802 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 882 Temperature: 1.150000 Total energy: -1512.017061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.017061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.479788 (E_RNA) where: Base-Base interactions energy: -1053.292 where: short stacking energy: -433.445 Base-Backbone interact. energy: -2.953 local terms energy: -463.234746 where: bonds (distance) C4'-P energy: -88.145 bonds (distance) P-C4' energy: -92.056 flat angles C4'-P-C4' energy: -104.603 flat angles P-C4'-P energy: -59.341 tors. eta vs tors. theta energy: -119.090 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 882 Temperature: 1.200000 Total energy: -1543.894301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.894301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.997516 (E_RNA) where: Base-Base interactions energy: -1087.798 where: short stacking energy: -447.675 Base-Backbone interact. energy: -1.037 local terms energy: -463.162711 where: bonds (distance) C4'-P energy: -75.934 bonds (distance) P-C4' energy: -94.921 flat angles C4'-P-C4' energy: -95.582 flat angles P-C4'-P energy: -68.283 tors. eta vs tors. theta energy: -128.443 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 882 Temperature: 1.250000 Total energy: -1416.750377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.750377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.750733 (E_RNA) where: Base-Base interactions energy: -989.907 where: short stacking energy: -388.071 Base-Backbone interact. energy: -0.279 local terms energy: -429.564645 where: bonds (distance) C4'-P energy: -88.917 bonds (distance) P-C4' energy: -87.356 flat angles C4'-P-C4' energy: -84.288 flat angles P-C4'-P energy: -61.894 tors. eta vs tors. theta energy: -107.110 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 882 Temperature: 1.300000 Total energy: -1359.131575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.131575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.962504 (E_RNA) where: Base-Base interactions energy: -943.333 where: short stacking energy: -379.397 Base-Backbone interact. energy: -0.191 local terms energy: -421.438809 where: bonds (distance) C4'-P energy: -79.970 bonds (distance) P-C4' energy: -87.823 flat angles C4'-P-C4' energy: -97.833 flat angles P-C4'-P energy: -57.595 tors. eta vs tors. theta energy: -98.218 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 882 Temperature: 1.350000 Total energy: -1238.467589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.467589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.855294 (E_RNA) where: Base-Base interactions energy: -849.789 where: short stacking energy: -346.470 Base-Backbone interact. energy: 3.053 local terms energy: -399.119611 where: bonds (distance) C4'-P energy: -89.329 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -86.407 flat angles P-C4'-P energy: -59.840 tors. eta vs tors. theta energy: -99.668 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 883 Temperature: 0.900000 Total energy: -1912.989874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.989874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.381705 (E_RNA) where: Base-Base interactions energy: -1340.847 where: short stacking energy: -566.724 Base-Backbone interact. energy: -0.844 local terms energy: -578.690676 where: bonds (distance) C4'-P energy: -102.630 bonds (distance) P-C4' energy: -105.738 flat angles C4'-P-C4' energy: -117.112 flat angles P-C4'-P energy: -81.964 tors. eta vs tors. theta energy: -171.247 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 883 Temperature: 0.950000 Total energy: -1836.444009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.444009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.888431 (E_RNA) where: Base-Base interactions energy: -1283.239 where: short stacking energy: -560.165 Base-Backbone interact. energy: 2.337 local terms energy: -556.986784 where: bonds (distance) C4'-P energy: -92.888 bonds (distance) P-C4' energy: -92.641 flat angles C4'-P-C4' energy: -116.510 flat angles P-C4'-P energy: -82.774 tors. eta vs tors. theta energy: -172.174 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 883 Temperature: 1.000000 Total energy: -1793.156421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.156421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.766194 (E_RNA) where: Base-Base interactions energy: -1266.645 where: short stacking energy: -534.027 Base-Backbone interact. energy: -0.544 local terms energy: -527.578070 where: bonds (distance) C4'-P energy: -90.336 bonds (distance) P-C4' energy: -98.593 flat angles C4'-P-C4' energy: -112.608 flat angles P-C4'-P energy: -72.332 tors. eta vs tors. theta energy: -153.709 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 883 Temperature: 1.050000 Total energy: -1634.025562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.025562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.572857 (E_RNA) where: Base-Base interactions energy: -1144.131 where: short stacking energy: -485.810 Base-Backbone interact. energy: -2.634 local terms energy: -488.808217 where: bonds (distance) C4'-P energy: -89.068 bonds (distance) P-C4' energy: -107.660 flat angles C4'-P-C4' energy: -106.417 flat angles P-C4'-P energy: -61.264 tors. eta vs tors. theta energy: -124.398 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 883 Temperature: 1.100000 Total energy: -1660.356026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.356026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.647887 (E_RNA) where: Base-Base interactions energy: -1151.790 where: short stacking energy: -472.623 Base-Backbone interact. energy: -0.984 local terms energy: -515.874072 where: bonds (distance) C4'-P energy: -95.646 bonds (distance) P-C4' energy: -102.547 flat angles C4'-P-C4' energy: -103.101 flat angles P-C4'-P energy: -76.053 tors. eta vs tors. theta energy: -138.527 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 883 Temperature: 1.150000 Total energy: -1575.882473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.882473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.223194 (E_RNA) where: Base-Base interactions energy: -1121.262 where: short stacking energy: -462.895 Base-Backbone interact. energy: -1.912 local terms energy: -454.049328 where: bonds (distance) C4'-P energy: -75.733 bonds (distance) P-C4' energy: -96.844 flat angles C4'-P-C4' energy: -100.281 flat angles P-C4'-P energy: -56.051 tors. eta vs tors. theta energy: -125.141 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 883 Temperature: 1.200000 Total energy: -1475.146461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.146461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.925624 (E_RNA) where: Base-Base interactions energy: -1028.277 where: short stacking energy: -430.402 Base-Backbone interact. energy: -0.838 local terms energy: -455.810909 where: bonds (distance) C4'-P energy: -80.571 bonds (distance) P-C4' energy: -100.379 flat angles C4'-P-C4' energy: -99.252 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -127.901 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 883 Temperature: 1.250000 Total energy: -1413.618714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.618714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.833368 (E_RNA) where: Base-Base interactions energy: -973.644 where: short stacking energy: -367.205 Base-Backbone interact. energy: -2.053 local terms energy: -440.136045 where: bonds (distance) C4'-P energy: -87.022 bonds (distance) P-C4' energy: -105.154 flat angles C4'-P-C4' energy: -73.707 flat angles P-C4'-P energy: -64.163 tors. eta vs tors. theta energy: -110.089 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 883 Temperature: 1.300000 Total energy: -1257.948680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.948680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.831030 (E_RNA) where: Base-Base interactions energy: -880.317 where: short stacking energy: -356.219 Base-Backbone interact. energy: -1.661 local terms energy: -389.852857 where: bonds (distance) C4'-P energy: -87.285 bonds (distance) P-C4' energy: -80.512 flat angles C4'-P-C4' energy: -81.649 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -96.242 Dist. restrs. and SS energy: 13.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 883 Temperature: 1.350000 Total energy: -1241.738413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.738413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.814679 (E_RNA) where: Base-Base interactions energy: -861.010 where: short stacking energy: -342.046 Base-Backbone interact. energy: 3.842 local terms energy: -389.647186 where: bonds (distance) C4'-P energy: -81.999 bonds (distance) P-C4' energy: -69.125 flat angles C4'-P-C4' energy: -91.985 flat angles P-C4'-P energy: -54.840 tors. eta vs tors. theta energy: -91.698 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 884 Temperature: 0.900000 Total energy: -1905.292263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.292263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.950681 (E_RNA) where: Base-Base interactions energy: -1339.922 where: short stacking energy: -573.976 Base-Backbone interact. energy: -1.995 local terms energy: -571.033482 where: bonds (distance) C4'-P energy: -108.560 bonds (distance) P-C4' energy: -106.801 flat angles C4'-P-C4' energy: -112.524 flat angles P-C4'-P energy: -76.345 tors. eta vs tors. theta energy: -166.803 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 884 Temperature: 0.950000 Total energy: -1853.793846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.793846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.102373 (E_RNA) where: Base-Base interactions energy: -1283.840 where: short stacking energy: -540.776 Base-Backbone interact. energy: -1.948 local terms energy: -570.314646 where: bonds (distance) C4'-P energy: -104.259 bonds (distance) P-C4' energy: -106.623 flat angles C4'-P-C4' energy: -119.985 flat angles P-C4'-P energy: -74.154 tors. eta vs tors. theta energy: -165.293 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 884 Temperature: 1.000000 Total energy: -1765.646385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.646385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.347589 (E_RNA) where: Base-Base interactions energy: -1229.183 where: short stacking energy: -512.534 Base-Backbone interact. energy: -1.921 local terms energy: -538.243798 where: bonds (distance) C4'-P energy: -105.462 bonds (distance) P-C4' energy: -94.084 flat angles C4'-P-C4' energy: -112.278 flat angles P-C4'-P energy: -76.454 tors. eta vs tors. theta energy: -149.965 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 884 Temperature: 1.050000 Total energy: -1629.018628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.018628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.809021 (E_RNA) where: Base-Base interactions energy: -1111.429 where: short stacking energy: -465.115 Base-Backbone interact. energy: -1.120 local terms energy: -518.259984 where: bonds (distance) C4'-P energy: -97.975 bonds (distance) P-C4' energy: -109.716 flat angles C4'-P-C4' energy: -101.553 flat angles P-C4'-P energy: -75.079 tors. eta vs tors. theta energy: -133.937 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 884 Temperature: 1.100000 Total energy: -1659.239449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.239449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.046533 (E_RNA) where: Base-Base interactions energy: -1190.583 where: short stacking energy: -475.805 Base-Backbone interact. energy: -0.888 local terms energy: -478.575517 where: bonds (distance) C4'-P energy: -82.198 bonds (distance) P-C4' energy: -95.512 flat angles C4'-P-C4' energy: -96.800 flat angles P-C4'-P energy: -74.489 tors. eta vs tors. theta energy: -129.577 Dist. restrs. and SS energy: 10.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 884 Temperature: 1.150000 Total energy: -1586.436899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.436899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.597371 (E_RNA) where: Base-Base interactions energy: -1091.566 where: short stacking energy: -462.809 Base-Backbone interact. energy: 0.126 local terms energy: -497.156674 where: bonds (distance) C4'-P energy: -96.388 bonds (distance) P-C4' energy: -96.036 flat angles C4'-P-C4' energy: -97.128 flat angles P-C4'-P energy: -72.276 tors. eta vs tors. theta energy: -135.328 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 884 Temperature: 1.200000 Total energy: -1511.901078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.901078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.632052 (E_RNA) where: Base-Base interactions energy: -1043.758 where: short stacking energy: -429.003 Base-Backbone interact. energy: -4.194 local terms energy: -472.679625 where: bonds (distance) C4'-P energy: -84.408 bonds (distance) P-C4' energy: -101.326 flat angles C4'-P-C4' energy: -97.806 flat angles P-C4'-P energy: -66.341 tors. eta vs tors. theta energy: -122.799 Dist. restrs. and SS energy: 8.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 884 Temperature: 1.250000 Total energy: -1379.040084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.040084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.184923 (E_RNA) where: Base-Base interactions energy: -950.142 where: short stacking energy: -396.986 Base-Backbone interact. energy: -2.910 local terms energy: -436.133335 where: bonds (distance) C4'-P energy: -83.907 bonds (distance) P-C4' energy: -87.895 flat angles C4'-P-C4' energy: -90.484 flat angles P-C4'-P energy: -66.157 tors. eta vs tors. theta energy: -107.691 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 884 Temperature: 1.300000 Total energy: -1294.428404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.428404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.809246 (E_RNA) where: Base-Base interactions energy: -874.262 where: short stacking energy: -354.566 Base-Backbone interact. energy: -0.952 local terms energy: -425.595227 where: bonds (distance) C4'-P energy: -79.555 bonds (distance) P-C4' energy: -94.462 flat angles C4'-P-C4' energy: -93.630 flat angles P-C4'-P energy: -67.975 tors. eta vs tors. theta energy: -89.972 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 884 Temperature: 1.350000 Total energy: -1173.049455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.049455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.206422 (E_RNA) where: Base-Base interactions energy: -816.573 where: short stacking energy: -317.212 Base-Backbone interact. energy: -2.265 local terms energy: -376.368608 where: bonds (distance) C4'-P energy: -66.204 bonds (distance) P-C4' energy: -97.884 flat angles C4'-P-C4' energy: -85.992 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -83.848 Dist. restrs. and SS energy: 22.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 885 Temperature: 0.900000 Total energy: -1926.817417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.817417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.706309 (E_RNA) where: Base-Base interactions energy: -1326.794 where: short stacking energy: -563.612 Base-Backbone interact. energy: -2.654 local terms energy: -604.258454 where: bonds (distance) C4'-P energy: -101.842 bonds (distance) P-C4' energy: -111.387 flat angles C4'-P-C4' energy: -123.835 flat angles P-C4'-P energy: -88.550 tors. eta vs tors. theta energy: -178.645 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 885 Temperature: 0.950000 Total energy: -1854.747498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.747498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.752267 (E_RNA) where: Base-Base interactions energy: -1306.495 where: short stacking energy: -565.233 Base-Backbone interact. energy: -2.024 local terms energy: -547.232666 where: bonds (distance) C4'-P energy: -96.305 bonds (distance) P-C4' energy: -89.125 flat angles C4'-P-C4' energy: -119.202 flat angles P-C4'-P energy: -77.960 tors. eta vs tors. theta energy: -164.641 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 885 Temperature: 1.000000 Total energy: -1762.006877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.006877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.368936 (E_RNA) where: Base-Base interactions energy: -1219.964 where: short stacking energy: -511.903 Base-Backbone interact. energy: -4.349 local terms energy: -540.056138 where: bonds (distance) C4'-P energy: -100.582 bonds (distance) P-C4' energy: -100.147 flat angles C4'-P-C4' energy: -109.749 flat angles P-C4'-P energy: -81.801 tors. eta vs tors. theta energy: -147.777 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 885 Temperature: 1.050000 Total energy: -1653.780497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.780497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.327407 (E_RNA) where: Base-Base interactions energy: -1134.546 where: short stacking energy: -476.778 Base-Backbone interact. energy: -1.149 local terms energy: -519.632392 where: bonds (distance) C4'-P energy: -88.407 bonds (distance) P-C4' energy: -96.942 flat angles C4'-P-C4' energy: -112.705 flat angles P-C4'-P energy: -74.468 tors. eta vs tors. theta energy: -147.111 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 885 Temperature: 1.100000 Total energy: -1648.643134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.643134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.137464 (E_RNA) where: Base-Base interactions energy: -1161.884 where: short stacking energy: -462.308 Base-Backbone interact. energy: -3.260 local terms energy: -494.993116 where: bonds (distance) C4'-P energy: -81.917 bonds (distance) P-C4' energy: -85.354 flat angles C4'-P-C4' energy: -112.244 flat angles P-C4'-P energy: -66.853 tors. eta vs tors. theta energy: -148.625 Dist. restrs. and SS energy: 11.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 885 Temperature: 1.150000 Total energy: -1510.554756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.554756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.021902 (E_RNA) where: Base-Base interactions energy: -1073.476 where: short stacking energy: -432.522 Base-Backbone interact. energy: -2.562 local terms energy: -435.984364 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -90.545 flat angles C4'-P-C4' energy: -91.132 flat angles P-C4'-P energy: -70.677 tors. eta vs tors. theta energy: -127.621 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 885 Temperature: 1.200000 Total energy: -1456.508915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.508915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.721456 (E_RNA) where: Base-Base interactions energy: -1031.044 where: short stacking energy: -428.982 Base-Backbone interact. energy: 0.893 local terms energy: -432.569846 where: bonds (distance) C4'-P energy: -69.421 bonds (distance) P-C4' energy: -77.234 flat angles C4'-P-C4' energy: -99.877 flat angles P-C4'-P energy: -70.396 tors. eta vs tors. theta energy: -115.642 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 885 Temperature: 1.250000 Total energy: -1384.186522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.186522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.514288 (E_RNA) where: Base-Base interactions energy: -954.423 where: short stacking energy: -389.943 Base-Backbone interact. energy: -5.244 local terms energy: -426.846560 where: bonds (distance) C4'-P energy: -83.182 bonds (distance) P-C4' energy: -84.057 flat angles C4'-P-C4' energy: -100.254 flat angles P-C4'-P energy: -59.878 tors. eta vs tors. theta energy: -99.476 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 885 Temperature: 1.300000 Total energy: -1290.226030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.226030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.823947 (E_RNA) where: Base-Base interactions energy: -903.757 where: short stacking energy: -346.678 Base-Backbone interact. energy: 1.742 local terms energy: -390.808837 where: bonds (distance) C4'-P energy: -81.735 bonds (distance) P-C4' energy: -78.909 flat angles C4'-P-C4' energy: -82.425 flat angles P-C4'-P energy: -63.617 tors. eta vs tors. theta energy: -84.122 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 885 Temperature: 1.350000 Total energy: -1253.449479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.449479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.005920 (E_RNA) where: Base-Base interactions energy: -911.894 where: short stacking energy: -352.595 Base-Backbone interact. energy: 1.777 local terms energy: -350.888975 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -77.879 flat angles C4'-P-C4' energy: -82.012 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -92.099 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 886 Temperature: 0.900000 Total energy: -1929.528050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.528050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.681932 (E_RNA) where: Base-Base interactions energy: -1356.099 where: short stacking energy: -594.679 Base-Backbone interact. energy: 2.280 local terms energy: -582.862852 where: bonds (distance) C4'-P energy: -109.626 bonds (distance) P-C4' energy: -97.631 flat angles C4'-P-C4' energy: -112.527 flat angles P-C4'-P energy: -86.592 tors. eta vs tors. theta energy: -176.486 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 886 Temperature: 0.950000 Total energy: -1835.907291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.907291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.984541 (E_RNA) where: Base-Base interactions energy: -1254.617 where: short stacking energy: -553.074 Base-Backbone interact. energy: -2.179 local terms energy: -580.189115 where: bonds (distance) C4'-P energy: -105.774 bonds (distance) P-C4' energy: -116.680 flat angles C4'-P-C4' energy: -118.999 flat angles P-C4'-P energy: -74.351 tors. eta vs tors. theta energy: -164.385 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 886 Temperature: 1.000000 Total energy: -1760.335960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.335960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.888333 (E_RNA) where: Base-Base interactions energy: -1258.892 where: short stacking energy: -530.559 Base-Backbone interact. energy: 11.973 local terms energy: -515.969244 where: bonds (distance) C4'-P energy: -85.941 bonds (distance) P-C4' energy: -91.668 flat angles C4'-P-C4' energy: -104.304 flat angles P-C4'-P energy: -83.575 tors. eta vs tors. theta energy: -150.480 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 886 Temperature: 1.050000 Total energy: -1684.110770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.110770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.372141 (E_RNA) where: Base-Base interactions energy: -1148.804 where: short stacking energy: -485.280 Base-Backbone interact. energy: 1.645 local terms energy: -538.213988 where: bonds (distance) C4'-P energy: -101.285 bonds (distance) P-C4' energy: -92.869 flat angles C4'-P-C4' energy: -111.624 flat angles P-C4'-P energy: -86.073 tors. eta vs tors. theta energy: -146.362 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 886 Temperature: 1.100000 Total energy: -1634.934046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.934046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.754543 (E_RNA) where: Base-Base interactions energy: -1124.956 where: short stacking energy: -450.129 Base-Backbone interact. energy: 1.459 local terms energy: -519.257208 where: bonds (distance) C4'-P energy: -91.754 bonds (distance) P-C4' energy: -100.619 flat angles C4'-P-C4' energy: -117.475 flat angles P-C4'-P energy: -75.363 tors. eta vs tors. theta energy: -134.047 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 886 Temperature: 1.150000 Total energy: -1508.815346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.815346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.720205 (E_RNA) where: Base-Base interactions energy: -1042.311 where: short stacking energy: -432.696 Base-Backbone interact. energy: 0.571 local terms energy: -470.980621 where: bonds (distance) C4'-P energy: -81.867 bonds (distance) P-C4' energy: -99.166 flat angles C4'-P-C4' energy: -109.541 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -125.244 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 886 Temperature: 1.200000 Total energy: -1455.515576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.515576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.037719 (E_RNA) where: Base-Base interactions energy: -1001.591 where: short stacking energy: -416.005 Base-Backbone interact. energy: -2.619 local terms energy: -458.827249 where: bonds (distance) C4'-P energy: -96.605 bonds (distance) P-C4' energy: -97.319 flat angles C4'-P-C4' energy: -92.270 flat angles P-C4'-P energy: -64.493 tors. eta vs tors. theta energy: -108.140 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 886 Temperature: 1.250000 Total energy: -1370.435119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.435119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.279884 (E_RNA) where: Base-Base interactions energy: -960.923 where: short stacking energy: -395.871 Base-Backbone interact. energy: -0.451 local terms energy: -415.905932 where: bonds (distance) C4'-P energy: -78.479 bonds (distance) P-C4' energy: -85.504 flat angles C4'-P-C4' energy: -100.956 flat angles P-C4'-P energy: -51.032 tors. eta vs tors. theta energy: -99.935 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 886 Temperature: 1.300000 Total energy: -1312.386078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.386078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.318538 (E_RNA) where: Base-Base interactions energy: -933.980 where: short stacking energy: -373.007 Base-Backbone interact. energy: -1.765 local terms energy: -383.573725 where: bonds (distance) C4'-P energy: -79.738 bonds (distance) P-C4' energy: -73.373 flat angles C4'-P-C4' energy: -92.934 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -91.078 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 886 Temperature: 1.350000 Total energy: -1216.425502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.425502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.593354 (E_RNA) where: Base-Base interactions energy: -864.898 where: short stacking energy: -349.081 Base-Backbone interact. energy: 1.819 local terms energy: -361.514310 where: bonds (distance) C4'-P energy: -65.168 bonds (distance) P-C4' energy: -80.751 flat angles C4'-P-C4' energy: -81.557 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -81.530 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 887 Temperature: 0.900000 Total energy: -1908.251760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.251760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.938953 (E_RNA) where: Base-Base interactions energy: -1334.793 where: short stacking energy: -568.081 Base-Backbone interact. energy: -0.731 local terms energy: -580.415796 where: bonds (distance) C4'-P energy: -102.603 bonds (distance) P-C4' energy: -94.660 flat angles C4'-P-C4' energy: -118.035 flat angles P-C4'-P energy: -90.254 tors. eta vs tors. theta energy: -174.863 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 887 Temperature: 0.950000 Total energy: -1837.804254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.804254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.467695 (E_RNA) where: Base-Base interactions energy: -1266.356 where: short stacking energy: -542.643 Base-Backbone interact. energy: -3.085 local terms energy: -570.026648 where: bonds (distance) C4'-P energy: -97.602 bonds (distance) P-C4' energy: -102.634 flat angles C4'-P-C4' energy: -127.056 flat angles P-C4'-P energy: -77.656 tors. eta vs tors. theta energy: -165.080 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 887 Temperature: 1.000000 Total energy: -1788.808806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.808806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.365288 (E_RNA) where: Base-Base interactions energy: -1252.797 where: short stacking energy: -505.009 Base-Backbone interact. energy: -2.528 local terms energy: -536.039687 where: bonds (distance) C4'-P energy: -94.093 bonds (distance) P-C4' energy: -93.654 flat angles C4'-P-C4' energy: -111.326 flat angles P-C4'-P energy: -84.392 tors. eta vs tors. theta energy: -152.574 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 887 Temperature: 1.050000 Total energy: -1646.905372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.905372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.338991 (E_RNA) where: Base-Base interactions energy: -1172.754 where: short stacking energy: -482.778 Base-Backbone interact. energy: 2.088 local terms energy: -485.673307 where: bonds (distance) C4'-P energy: -89.183 bonds (distance) P-C4' energy: -97.574 flat angles C4'-P-C4' energy: -109.489 flat angles P-C4'-P energy: -58.125 tors. eta vs tors. theta energy: -131.302 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 887 Temperature: 1.100000 Total energy: -1617.595726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.595726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.399758 (E_RNA) where: Base-Base interactions energy: -1100.533 where: short stacking energy: -462.395 Base-Backbone interact. energy: -1.042 local terms energy: -517.824663 where: bonds (distance) C4'-P energy: -98.581 bonds (distance) P-C4' energy: -91.910 flat angles C4'-P-C4' energy: -122.338 flat angles P-C4'-P energy: -68.114 tors. eta vs tors. theta energy: -136.882 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 887 Temperature: 1.150000 Total energy: -1526.838380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.838380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.746759 (E_RNA) where: Base-Base interactions energy: -1059.631 where: short stacking energy: -443.003 Base-Backbone interact. energy: 3.067 local terms energy: -472.183268 where: bonds (distance) C4'-P energy: -89.927 bonds (distance) P-C4' energy: -90.460 flat angles C4'-P-C4' energy: -98.083 flat angles P-C4'-P energy: -67.848 tors. eta vs tors. theta energy: -125.866 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 887 Temperature: 1.200000 Total energy: -1482.974590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.974590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.391800 (E_RNA) where: Base-Base interactions energy: -1018.759 where: short stacking energy: -432.106 Base-Backbone interact. energy: -2.586 local terms energy: -471.047460 where: bonds (distance) C4'-P energy: -82.165 bonds (distance) P-C4' energy: -91.116 flat angles C4'-P-C4' energy: -99.861 flat angles P-C4'-P energy: -75.294 tors. eta vs tors. theta energy: -122.611 Dist. restrs. and SS energy: 9.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 887 Temperature: 1.250000 Total energy: -1397.208046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.208046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.303235 (E_RNA) where: Base-Base interactions energy: -956.367 where: short stacking energy: -400.169 Base-Backbone interact. energy: -1.774 local terms energy: -443.162067 where: bonds (distance) C4'-P energy: -82.924 bonds (distance) P-C4' energy: -91.686 flat angles C4'-P-C4' energy: -99.420 flat angles P-C4'-P energy: -69.134 tors. eta vs tors. theta energy: -99.998 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 887 Temperature: 1.300000 Total energy: -1271.965624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.965624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.027582 (E_RNA) where: Base-Base interactions energy: -872.348 where: short stacking energy: -372.740 Base-Backbone interact. energy: -0.554 local terms energy: -406.124789 where: bonds (distance) C4'-P energy: -91.518 bonds (distance) P-C4' energy: -76.228 flat angles C4'-P-C4' energy: -86.314 flat angles P-C4'-P energy: -51.734 tors. eta vs tors. theta energy: -100.331 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 887 Temperature: 1.350000 Total energy: -1220.210611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.210611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.601012 (E_RNA) where: Base-Base interactions energy: -853.642 where: short stacking energy: -330.550 Base-Backbone interact. energy: 4.971 local terms energy: -378.930636 where: bonds (distance) C4'-P energy: -68.642 bonds (distance) P-C4' energy: -88.174 flat angles C4'-P-C4' energy: -87.384 flat angles P-C4'-P energy: -50.516 tors. eta vs tors. theta energy: -84.216 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 888 Temperature: 0.900000 Total energy: -1907.022381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.022381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.596733 (E_RNA) where: Base-Base interactions energy: -1332.049 where: short stacking energy: -586.541 Base-Backbone interact. energy: 2.111 local terms energy: -584.658694 where: bonds (distance) C4'-P energy: -97.401 bonds (distance) P-C4' energy: -106.088 flat angles C4'-P-C4' energy: -120.012 flat angles P-C4'-P energy: -85.200 tors. eta vs tors. theta energy: -175.958 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 888 Temperature: 0.950000 Total energy: -1831.572529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.572529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.039453 (E_RNA) where: Base-Base interactions energy: -1253.656 where: short stacking energy: -527.777 Base-Backbone interact. energy: -1.625 local terms energy: -577.758653 where: bonds (distance) C4'-P energy: -100.593 bonds (distance) P-C4' energy: -106.818 flat angles C4'-P-C4' energy: -115.282 flat angles P-C4'-P energy: -86.774 tors. eta vs tors. theta energy: -168.290 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 888 Temperature: 1.000000 Total energy: -1777.801966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.801966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.996448 (E_RNA) where: Base-Base interactions energy: -1234.017 where: short stacking energy: -515.680 Base-Backbone interact. energy: -1.920 local terms energy: -545.059847 where: bonds (distance) C4'-P energy: -96.439 bonds (distance) P-C4' energy: -98.637 flat angles C4'-P-C4' energy: -118.418 flat angles P-C4'-P energy: -80.657 tors. eta vs tors. theta energy: -150.909 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 888 Temperature: 1.050000 Total energy: -1710.775024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.775024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.276385 (E_RNA) where: Base-Base interactions energy: -1195.574 where: short stacking energy: -487.232 Base-Backbone interact. energy: -3.191 local terms energy: -519.511143 where: bonds (distance) C4'-P energy: -81.664 bonds (distance) P-C4' energy: -98.982 flat angles C4'-P-C4' energy: -111.867 flat angles P-C4'-P energy: -71.765 tors. eta vs tors. theta energy: -155.232 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 888 Temperature: 1.100000 Total energy: -1619.097663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.097663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.880505 (E_RNA) where: Base-Base interactions energy: -1126.461 where: short stacking energy: -457.767 Base-Backbone interact. energy: 0.140 local terms energy: -493.560406 where: bonds (distance) C4'-P energy: -92.818 bonds (distance) P-C4' energy: -97.844 flat angles C4'-P-C4' energy: -106.837 flat angles P-C4'-P energy: -68.334 tors. eta vs tors. theta energy: -127.728 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 888 Temperature: 1.150000 Total energy: -1521.142497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.142497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.290405 (E_RNA) where: Base-Base interactions energy: -1021.899 where: short stacking energy: -434.511 Base-Backbone interact. energy: -0.596 local terms energy: -499.795699 where: bonds (distance) C4'-P energy: -94.840 bonds (distance) P-C4' energy: -109.323 flat angles C4'-P-C4' energy: -106.262 flat angles P-C4'-P energy: -67.821 tors. eta vs tors. theta energy: -121.550 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 888 Temperature: 1.200000 Total energy: -1466.682345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.682345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.665449 (E_RNA) where: Base-Base interactions energy: -1006.176 where: short stacking energy: -428.752 Base-Backbone interact. energy: -4.659 local terms energy: -466.830793 where: bonds (distance) C4'-P energy: -81.460 bonds (distance) P-C4' energy: -102.884 flat angles C4'-P-C4' energy: -109.438 flat angles P-C4'-P energy: -61.799 tors. eta vs tors. theta energy: -111.250 Dist. restrs. and SS energy: 10.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 888 Temperature: 1.250000 Total energy: -1379.855692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.855692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.574735 (E_RNA) where: Base-Base interactions energy: -960.030 where: short stacking energy: -400.118 Base-Backbone interact. energy: -2.496 local terms energy: -422.048459 where: bonds (distance) C4'-P energy: -80.568 bonds (distance) P-C4' energy: -80.042 flat angles C4'-P-C4' energy: -94.481 flat angles P-C4'-P energy: -57.687 tors. eta vs tors. theta energy: -109.271 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 888 Temperature: 1.300000 Total energy: -1275.487406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.487406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.788626 (E_RNA) where: Base-Base interactions energy: -911.793 where: short stacking energy: -350.215 Base-Backbone interact. energy: -0.043 local terms energy: -368.952663 where: bonds (distance) C4'-P energy: -84.981 bonds (distance) P-C4' energy: -81.210 flat angles C4'-P-C4' energy: -77.908 flat angles P-C4'-P energy: -50.517 tors. eta vs tors. theta energy: -74.338 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 888 Temperature: 1.350000 Total energy: -1213.853790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.853790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.848603 (E_RNA) where: Base-Base interactions energy: -821.095 where: short stacking energy: -310.922 Base-Backbone interact. energy: 0.343 local terms energy: -409.096723 where: bonds (distance) C4'-P energy: -94.668 bonds (distance) P-C4' energy: -90.362 flat angles C4'-P-C4' energy: -82.502 flat angles P-C4'-P energy: -51.918 tors. eta vs tors. theta energy: -89.646 Dist. restrs. and SS energy: 15.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 889 Temperature: 0.900000 Total energy: -1915.828818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.828818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.060918 (E_RNA) where: Base-Base interactions energy: -1342.076 where: short stacking energy: -596.420 Base-Backbone interact. energy: 3.117 local terms energy: -584.101740 where: bonds (distance) C4'-P energy: -112.068 bonds (distance) P-C4' energy: -107.126 flat angles C4'-P-C4' energy: -112.212 flat angles P-C4'-P energy: -75.984 tors. eta vs tors. theta energy: -176.711 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 889 Temperature: 0.950000 Total energy: -1811.157281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.157281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.421177 (E_RNA) where: Base-Base interactions energy: -1276.165 where: short stacking energy: -524.194 Base-Backbone interact. energy: -0.000 local terms energy: -537.255442 where: bonds (distance) C4'-P energy: -99.529 bonds (distance) P-C4' energy: -105.204 flat angles C4'-P-C4' energy: -116.416 flat angles P-C4'-P energy: -70.869 tors. eta vs tors. theta energy: -145.236 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 889 Temperature: 1.000000 Total energy: -1805.702186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.702186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.698019 (E_RNA) where: Base-Base interactions energy: -1249.598 where: short stacking energy: -535.533 Base-Backbone interact. energy: -2.495 local terms energy: -555.604584 where: bonds (distance) C4'-P energy: -99.468 bonds (distance) P-C4' energy: -88.496 flat angles C4'-P-C4' energy: -110.301 flat angles P-C4'-P energy: -84.501 tors. eta vs tors. theta energy: -172.838 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 889 Temperature: 1.050000 Total energy: -1714.214406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.214406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.256883 (E_RNA) where: Base-Base interactions energy: -1190.104 where: short stacking energy: -454.523 Base-Backbone interact. energy: 1.116 local terms energy: -534.268663 where: bonds (distance) C4'-P energy: -114.762 bonds (distance) P-C4' energy: -102.740 flat angles C4'-P-C4' energy: -103.717 flat angles P-C4'-P energy: -76.403 tors. eta vs tors. theta energy: -136.647 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 889 Temperature: 1.100000 Total energy: -1599.653648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.653648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.994789 (E_RNA) where: Base-Base interactions energy: -1101.483 where: short stacking energy: -442.921 Base-Backbone interact. energy: 1.624 local terms energy: -501.136158 where: bonds (distance) C4'-P energy: -90.046 bonds (distance) P-C4' energy: -97.329 flat angles C4'-P-C4' energy: -96.276 flat angles P-C4'-P energy: -81.356 tors. eta vs tors. theta energy: -136.129 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 889 Temperature: 1.150000 Total energy: -1571.986160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.986160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.107158 (E_RNA) where: Base-Base interactions energy: -1103.553 where: short stacking energy: -456.188 Base-Backbone interact. energy: -1.781 local terms energy: -467.772936 where: bonds (distance) C4'-P energy: -72.521 bonds (distance) P-C4' energy: -103.629 flat angles C4'-P-C4' energy: -94.065 flat angles P-C4'-P energy: -69.956 tors. eta vs tors. theta energy: -127.603 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 889 Temperature: 1.200000 Total energy: -1458.194376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.194376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.820111 (E_RNA) where: Base-Base interactions energy: -1040.770 where: short stacking energy: -416.830 Base-Backbone interact. energy: -1.042 local terms energy: -424.008353 where: bonds (distance) C4'-P energy: -72.522 bonds (distance) P-C4' energy: -66.288 flat angles C4'-P-C4' energy: -100.312 flat angles P-C4'-P energy: -74.051 tors. eta vs tors. theta energy: -110.836 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 889 Temperature: 1.250000 Total energy: -1378.188203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.188203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.318048 (E_RNA) where: Base-Base interactions energy: -950.568 where: short stacking energy: -383.259 Base-Backbone interact. energy: 0.083 local terms energy: -430.832564 where: bonds (distance) C4'-P energy: -83.830 bonds (distance) P-C4' energy: -87.947 flat angles C4'-P-C4' energy: -105.019 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -99.884 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 889 Temperature: 1.300000 Total energy: -1302.317769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.317769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.515963 (E_RNA) where: Base-Base interactions energy: -904.120 where: short stacking energy: -351.009 Base-Backbone interact. energy: -0.026 local terms energy: -403.370036 where: bonds (distance) C4'-P energy: -75.036 bonds (distance) P-C4' energy: -77.611 flat angles C4'-P-C4' energy: -97.088 flat angles P-C4'-P energy: -58.568 tors. eta vs tors. theta energy: -95.067 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 889 Temperature: 1.350000 Total energy: -1182.093059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.093059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.199292 (E_RNA) where: Base-Base interactions energy: -831.390 where: short stacking energy: -333.804 Base-Backbone interact. energy: -1.883 local terms energy: -360.926272 where: bonds (distance) C4'-P energy: -68.329 bonds (distance) P-C4' energy: -91.581 flat angles C4'-P-C4' energy: -87.149 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -82.672 Dist. restrs. and SS energy: 12.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 890 Temperature: 0.900000 Total energy: -1907.852492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.852492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.048180 (E_RNA) where: Base-Base interactions energy: -1333.123 where: short stacking energy: -575.182 Base-Backbone interact. energy: -0.443 local terms energy: -580.482124 where: bonds (distance) C4'-P energy: -99.303 bonds (distance) P-C4' energy: -102.488 flat angles C4'-P-C4' energy: -124.390 flat angles P-C4'-P energy: -79.356 tors. eta vs tors. theta energy: -174.945 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 890 Temperature: 0.950000 Total energy: -1823.300056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.300056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.680258 (E_RNA) where: Base-Base interactions energy: -1286.172 where: short stacking energy: -533.952 Base-Backbone interact. energy: -2.043 local terms energy: -538.465981 where: bonds (distance) C4'-P energy: -93.759 bonds (distance) P-C4' energy: -92.695 flat angles C4'-P-C4' energy: -125.679 flat angles P-C4'-P energy: -74.215 tors. eta vs tors. theta energy: -152.118 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 890 Temperature: 1.000000 Total energy: -1814.261357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.261357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.445714 (E_RNA) where: Base-Base interactions energy: -1255.213 where: short stacking energy: -547.018 Base-Backbone interact. energy: -2.925 local terms energy: -557.308168 where: bonds (distance) C4'-P energy: -89.744 bonds (distance) P-C4' energy: -92.362 flat angles C4'-P-C4' energy: -117.999 flat angles P-C4'-P energy: -79.548 tors. eta vs tors. theta energy: -177.655 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 890 Temperature: 1.050000 Total energy: -1743.407564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.407564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.135734 (E_RNA) where: Base-Base interactions energy: -1221.380 where: short stacking energy: -493.255 Base-Backbone interact. energy: -3.317 local terms energy: -524.438411 where: bonds (distance) C4'-P energy: -102.871 bonds (distance) P-C4' energy: -91.933 flat angles C4'-P-C4' energy: -113.155 flat angles P-C4'-P energy: -70.743 tors. eta vs tors. theta energy: -145.736 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 890 Temperature: 1.100000 Total energy: -1621.801804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.801804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.902982 (E_RNA) where: Base-Base interactions energy: -1141.232 where: short stacking energy: -462.673 Base-Backbone interact. energy: -1.613 local terms energy: -480.057950 where: bonds (distance) C4'-P energy: -80.717 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -110.654 flat angles P-C4'-P energy: -80.812 tors. eta vs tors. theta energy: -139.310 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 890 Temperature: 1.150000 Total energy: -1569.763339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.763339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.534198 (E_RNA) where: Base-Base interactions energy: -1085.285 where: short stacking energy: -448.349 Base-Backbone interact. energy: -0.891 local terms energy: -485.359022 where: bonds (distance) C4'-P energy: -83.626 bonds (distance) P-C4' energy: -98.974 flat angles C4'-P-C4' energy: -103.416 flat angles P-C4'-P energy: -67.385 tors. eta vs tors. theta energy: -131.959 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 890 Temperature: 1.200000 Total energy: -1458.972770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.972770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.665738 (E_RNA) where: Base-Base interactions energy: -1018.352 where: short stacking energy: -415.405 Base-Backbone interact. energy: -2.642 local terms energy: -443.671475 where: bonds (distance) C4'-P energy: -86.705 bonds (distance) P-C4' energy: -70.411 flat angles C4'-P-C4' energy: -105.353 flat angles P-C4'-P energy: -62.318 tors. eta vs tors. theta energy: -118.884 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 890 Temperature: 1.250000 Total energy: -1337.311923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.311923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.959137 (E_RNA) where: Base-Base interactions energy: -914.807 where: short stacking energy: -374.631 Base-Backbone interact. energy: 0.138 local terms energy: -432.290133 where: bonds (distance) C4'-P energy: -90.958 bonds (distance) P-C4' energy: -82.486 flat angles C4'-P-C4' energy: -83.976 flat angles P-C4'-P energy: -66.043 tors. eta vs tors. theta energy: -108.828 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 890 Temperature: 1.300000 Total energy: -1320.766743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.766743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.366142 (E_RNA) where: Base-Base interactions energy: -926.112 where: short stacking energy: -359.652 Base-Backbone interact. energy: -0.200 local terms energy: -401.054151 where: bonds (distance) C4'-P energy: -69.270 bonds (distance) P-C4' energy: -95.387 flat angles C4'-P-C4' energy: -87.034 flat angles P-C4'-P energy: -61.009 tors. eta vs tors. theta energy: -88.355 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 890 Temperature: 1.350000 Total energy: -1215.776560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.776560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.670449 (E_RNA) where: Base-Base interactions energy: -849.870 where: short stacking energy: -312.866 Base-Backbone interact. energy: -2.758 local terms energy: -373.042735 where: bonds (distance) C4'-P energy: -77.561 bonds (distance) P-C4' energy: -80.746 flat angles C4'-P-C4' energy: -80.419 flat angles P-C4'-P energy: -61.047 tors. eta vs tors. theta energy: -73.269 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 891 Temperature: 0.900000 Total energy: -1904.557697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.557697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.312011 (E_RNA) where: Base-Base interactions energy: -1322.518 where: short stacking energy: -574.126 Base-Backbone interact. energy: -1.169 local terms energy: -588.625285 where: bonds (distance) C4'-P energy: -104.576 bonds (distance) P-C4' energy: -106.367 flat angles C4'-P-C4' energy: -113.748 flat angles P-C4'-P energy: -87.380 tors. eta vs tors. theta energy: -176.554 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 891 Temperature: 0.950000 Total energy: -1828.972553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.972553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.267091 (E_RNA) where: Base-Base interactions energy: -1279.949 where: short stacking energy: -528.469 Base-Backbone interact. energy: -2.388 local terms energy: -547.930546 where: bonds (distance) C4'-P energy: -103.181 bonds (distance) P-C4' energy: -105.046 flat angles C4'-P-C4' energy: -112.704 flat angles P-C4'-P energy: -72.440 tors. eta vs tors. theta energy: -154.560 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 891 Temperature: 1.000000 Total energy: -1755.350897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.350897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.794032 (E_RNA) where: Base-Base interactions energy: -1196.740 where: short stacking energy: -508.358 Base-Backbone interact. energy: -3.194 local terms energy: -556.860096 where: bonds (distance) C4'-P energy: -100.759 bonds (distance) P-C4' energy: -102.843 flat angles C4'-P-C4' energy: -115.046 flat angles P-C4'-P energy: -83.387 tors. eta vs tors. theta energy: -154.825 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 891 Temperature: 1.050000 Total energy: -1774.115816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.115816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.794160 (E_RNA) where: Base-Base interactions energy: -1241.007 where: short stacking energy: -500.658 Base-Backbone interact. energy: -2.023 local terms energy: -539.763811 where: bonds (distance) C4'-P energy: -103.234 bonds (distance) P-C4' energy: -94.254 flat angles C4'-P-C4' energy: -115.245 flat angles P-C4'-P energy: -73.696 tors. eta vs tors. theta energy: -153.337 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 891 Temperature: 1.100000 Total energy: -1642.305538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.305538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.166500 (E_RNA) where: Base-Base interactions energy: -1149.998 where: short stacking energy: -471.494 Base-Backbone interact. energy: 2.378 local terms energy: -496.546038 where: bonds (distance) C4'-P energy: -97.861 bonds (distance) P-C4' energy: -93.302 flat angles C4'-P-C4' energy: -100.942 flat angles P-C4'-P energy: -68.729 tors. eta vs tors. theta energy: -135.713 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 891 Temperature: 1.150000 Total energy: -1542.961143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.961143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.620728 (E_RNA) where: Base-Base interactions energy: -1071.902 where: short stacking energy: -458.206 Base-Backbone interact. energy: -2.313 local terms energy: -471.405321 where: bonds (distance) C4'-P energy: -100.068 bonds (distance) P-C4' energy: -88.509 flat angles C4'-P-C4' energy: -98.305 flat angles P-C4'-P energy: -62.806 tors. eta vs tors. theta energy: -121.718 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 891 Temperature: 1.200000 Total energy: -1409.476197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.476197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.171243 (E_RNA) where: Base-Base interactions energy: -959.599 where: short stacking energy: -398.440 Base-Backbone interact. energy: 0.957 local terms energy: -454.530011 where: bonds (distance) C4'-P energy: -79.630 bonds (distance) P-C4' energy: -98.376 flat angles C4'-P-C4' energy: -99.467 flat angles P-C4'-P energy: -74.015 tors. eta vs tors. theta energy: -103.043 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 891 Temperature: 1.250000 Total energy: -1372.362188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.362188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.594749 (E_RNA) where: Base-Base interactions energy: -923.028 where: short stacking energy: -387.800 Base-Backbone interact. energy: 1.547 local terms energy: -457.113424 where: bonds (distance) C4'-P energy: -92.454 bonds (distance) P-C4' energy: -90.146 flat angles C4'-P-C4' energy: -101.619 flat angles P-C4'-P energy: -68.572 tors. eta vs tors. theta energy: -104.323 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 891 Temperature: 1.300000 Total energy: -1321.541489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.541489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.873396 (E_RNA) where: Base-Base interactions energy: -895.234 where: short stacking energy: -379.878 Base-Backbone interact. energy: 1.007 local terms energy: -434.646448 where: bonds (distance) C4'-P energy: -94.041 bonds (distance) P-C4' energy: -98.016 flat angles C4'-P-C4' energy: -73.192 flat angles P-C4'-P energy: -64.301 tors. eta vs tors. theta energy: -105.095 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 891 Temperature: 1.350000 Total energy: -1234.350435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.350435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.579529 (E_RNA) where: Base-Base interactions energy: -854.322 where: short stacking energy: -324.368 Base-Backbone interact. energy: 2.277 local terms energy: -390.534835 where: bonds (distance) C4'-P energy: -71.895 bonds (distance) P-C4' energy: -93.232 flat angles C4'-P-C4' energy: -101.229 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -78.587 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 892 Temperature: 0.900000 Total energy: -1922.835140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.835140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.391825 (E_RNA) where: Base-Base interactions energy: -1336.172 where: short stacking energy: -575.386 Base-Backbone interact. energy: -2.608 local terms energy: -590.611891 where: bonds (distance) C4'-P energy: -105.742 bonds (distance) P-C4' energy: -114.358 flat angles C4'-P-C4' energy: -115.017 flat angles P-C4'-P energy: -82.579 tors. eta vs tors. theta energy: -172.915 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 892 Temperature: 0.950000 Total energy: -1841.760360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.760360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.671293 (E_RNA) where: Base-Base interactions energy: -1285.658 where: short stacking energy: -524.190 Base-Backbone interact. energy: 2.629 local terms energy: -560.641649 where: bonds (distance) C4'-P energy: -109.778 bonds (distance) P-C4' energy: -104.110 flat angles C4'-P-C4' energy: -117.255 flat angles P-C4'-P energy: -73.281 tors. eta vs tors. theta energy: -156.217 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 892 Temperature: 1.000000 Total energy: -1785.479083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.479083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.648671 (E_RNA) where: Base-Base interactions energy: -1239.570 where: short stacking energy: -521.533 Base-Backbone interact. energy: -0.810 local terms energy: -547.268306 where: bonds (distance) C4'-P energy: -89.686 bonds (distance) P-C4' energy: -96.922 flat angles C4'-P-C4' energy: -119.500 flat angles P-C4'-P energy: -76.807 tors. eta vs tors. theta energy: -164.354 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 892 Temperature: 1.050000 Total energy: -1738.430487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.430487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.755764 (E_RNA) where: Base-Base interactions energy: -1234.467 where: short stacking energy: -499.039 Base-Backbone interact. energy: -0.877 local terms energy: -510.411251 where: bonds (distance) C4'-P energy: -91.288 bonds (distance) P-C4' energy: -111.213 flat angles C4'-P-C4' energy: -106.614 flat angles P-C4'-P energy: -58.218 tors. eta vs tors. theta energy: -143.078 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 892 Temperature: 1.100000 Total energy: -1602.492465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.492465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.192734 (E_RNA) where: Base-Base interactions energy: -1122.644 where: short stacking energy: -447.584 Base-Backbone interact. energy: 1.430 local terms energy: -482.978480 where: bonds (distance) C4'-P energy: -98.891 bonds (distance) P-C4' energy: -98.651 flat angles C4'-P-C4' energy: -104.150 flat angles P-C4'-P energy: -53.555 tors. eta vs tors. theta energy: -127.732 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 892 Temperature: 1.150000 Total energy: -1541.573859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.573859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.394264 (E_RNA) where: Base-Base interactions energy: -1079.618 where: short stacking energy: -429.946 Base-Backbone interact. energy: 3.336 local terms energy: -466.112009 where: bonds (distance) C4'-P energy: -86.298 bonds (distance) P-C4' energy: -98.459 flat angles C4'-P-C4' energy: -97.273 flat angles P-C4'-P energy: -67.702 tors. eta vs tors. theta energy: -116.380 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 892 Temperature: 1.200000 Total energy: -1399.211838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.211838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.663378 (E_RNA) where: Base-Base interactions energy: -967.489 where: short stacking energy: -385.271 Base-Backbone interact. energy: 0.437 local terms energy: -433.611025 where: bonds (distance) C4'-P energy: -92.181 bonds (distance) P-C4' energy: -92.157 flat angles C4'-P-C4' energy: -93.809 flat angles P-C4'-P energy: -60.757 tors. eta vs tors. theta energy: -94.707 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 892 Temperature: 1.250000 Total energy: -1386.574439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.574439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.143343 (E_RNA) where: Base-Base interactions energy: -978.733 where: short stacking energy: -400.913 Base-Backbone interact. energy: -1.795 local terms energy: -412.615526 where: bonds (distance) C4'-P energy: -74.102 bonds (distance) P-C4' energy: -84.681 flat angles C4'-P-C4' energy: -92.746 flat angles P-C4'-P energy: -50.045 tors. eta vs tors. theta energy: -111.042 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 892 Temperature: 1.300000 Total energy: -1343.788287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.788287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.423884 (E_RNA) where: Base-Base interactions energy: -938.183 where: short stacking energy: -365.234 Base-Backbone interact. energy: -4.700 local terms energy: -403.540672 where: bonds (distance) C4'-P energy: -89.875 bonds (distance) P-C4' energy: -81.204 flat angles C4'-P-C4' energy: -95.596 flat angles P-C4'-P energy: -52.441 tors. eta vs tors. theta energy: -84.426 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 892 Temperature: 1.350000 Total energy: -1206.466412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.466412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.363028 (E_RNA) where: Base-Base interactions energy: -866.497 where: short stacking energy: -354.574 Base-Backbone interact. energy: 1.999 local terms energy: -356.865130 where: bonds (distance) C4'-P energy: -72.681 bonds (distance) P-C4' energy: -72.831 flat angles C4'-P-C4' energy: -77.112 flat angles P-C4'-P energy: -49.840 tors. eta vs tors. theta energy: -84.401 Dist. restrs. and SS energy: 14.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 893 Temperature: 0.900000 Total energy: -1904.051351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.051351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.866898 (E_RNA) where: Base-Base interactions energy: -1351.281 where: short stacking energy: -576.852 Base-Backbone interact. energy: 3.664 local terms energy: -563.249692 where: bonds (distance) C4'-P energy: -105.684 bonds (distance) P-C4' energy: -88.883 flat angles C4'-P-C4' energy: -114.903 flat angles P-C4'-P energy: -77.436 tors. eta vs tors. theta energy: -176.344 Dist. restrs. and SS energy: 6.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 893 Temperature: 0.950000 Total energy: -1825.394696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.394696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.947527 (E_RNA) where: Base-Base interactions energy: -1297.960 where: short stacking energy: -545.571 Base-Backbone interact. energy: 4.415 local terms energy: -534.403253 where: bonds (distance) C4'-P energy: -90.102 bonds (distance) P-C4' energy: -96.766 flat angles C4'-P-C4' energy: -113.969 flat angles P-C4'-P energy: -79.583 tors. eta vs tors. theta energy: -153.982 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 893 Temperature: 1.000000 Total energy: -1761.371467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.371467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.490117 (E_RNA) where: Base-Base interactions energy: -1207.148 where: short stacking energy: -512.287 Base-Backbone interact. energy: -3.801 local terms energy: -553.541800 where: bonds (distance) C4'-P energy: -96.243 bonds (distance) P-C4' energy: -101.393 flat angles C4'-P-C4' energy: -117.376 flat angles P-C4'-P energy: -73.908 tors. eta vs tors. theta energy: -164.621 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 893 Temperature: 1.050000 Total energy: -1711.775945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.775945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.076116 (E_RNA) where: Base-Base interactions energy: -1196.293 where: short stacking energy: -495.292 Base-Backbone interact. energy: -1.168 local terms energy: -521.615118 where: bonds (distance) C4'-P energy: -104.173 bonds (distance) P-C4' energy: -99.421 flat angles C4'-P-C4' energy: -101.535 flat angles P-C4'-P energy: -67.991 tors. eta vs tors. theta energy: -148.495 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 893 Temperature: 1.100000 Total energy: -1633.934166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.934166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.688492 (E_RNA) where: Base-Base interactions energy: -1136.494 where: short stacking energy: -465.935 Base-Backbone interact. energy: -2.025 local terms energy: -497.169427 where: bonds (distance) C4'-P energy: -91.491 bonds (distance) P-C4' energy: -102.252 flat angles C4'-P-C4' energy: -103.679 flat angles P-C4'-P energy: -60.392 tors. eta vs tors. theta energy: -139.355 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 893 Temperature: 1.150000 Total energy: -1525.864616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.864616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.593445 (E_RNA) where: Base-Base interactions energy: -1076.217 where: short stacking energy: -419.415 Base-Backbone interact. energy: -1.737 local terms energy: -450.638864 where: bonds (distance) C4'-P energy: -90.124 bonds (distance) P-C4' energy: -87.758 flat angles C4'-P-C4' energy: -105.891 flat angles P-C4'-P energy: -46.402 tors. eta vs tors. theta energy: -120.464 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 893 Temperature: 1.200000 Total energy: -1426.165665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.165665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.184222 (E_RNA) where: Base-Base interactions energy: -987.605 where: short stacking energy: -421.852 Base-Backbone interact. energy: 2.912 local terms energy: -446.490393 where: bonds (distance) C4'-P energy: -89.139 bonds (distance) P-C4' energy: -85.039 flat angles C4'-P-C4' energy: -101.771 flat angles P-C4'-P energy: -58.289 tors. eta vs tors. theta energy: -112.253 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 893 Temperature: 1.250000 Total energy: -1396.192629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.192629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.511385 (E_RNA) where: Base-Base interactions energy: -997.573 where: short stacking energy: -397.609 Base-Backbone interact. energy: 7.024 local terms energy: -411.962172 where: bonds (distance) C4'-P energy: -81.556 bonds (distance) P-C4' energy: -88.243 flat angles C4'-P-C4' energy: -80.972 flat angles P-C4'-P energy: -61.889 tors. eta vs tors. theta energy: -99.302 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 893 Temperature: 1.300000 Total energy: -1357.720812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.720812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.118411 (E_RNA) where: Base-Base interactions energy: -956.880 where: short stacking energy: -376.597 Base-Backbone interact. energy: 2.004 local terms energy: -405.242450 where: bonds (distance) C4'-P energy: -85.279 bonds (distance) P-C4' energy: -79.952 flat angles C4'-P-C4' energy: -85.283 flat angles P-C4'-P energy: -66.260 tors. eta vs tors. theta energy: -88.469 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 893 Temperature: 1.350000 Total energy: -1202.931417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.931417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.944402 (E_RNA) where: Base-Base interactions energy: -848.734 where: short stacking energy: -342.583 Base-Backbone interact. energy: 3.317 local terms energy: -364.528101 where: bonds (distance) C4'-P energy: -67.481 bonds (distance) P-C4' energy: -82.235 flat angles C4'-P-C4' energy: -91.233 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -81.610 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 894 Temperature: 0.900000 Total energy: -1916.301702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.301702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.933621 (E_RNA) where: Base-Base interactions energy: -1326.420 where: short stacking energy: -571.477 Base-Backbone interact. energy: -3.288 local terms energy: -594.225148 where: bonds (distance) C4'-P energy: -91.738 bonds (distance) P-C4' energy: -110.609 flat angles C4'-P-C4' energy: -121.664 flat angles P-C4'-P energy: -93.351 tors. eta vs tors. theta energy: -176.863 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 894 Temperature: 0.950000 Total energy: -1812.906652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.906652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.125350 (E_RNA) where: Base-Base interactions energy: -1263.127 where: short stacking energy: -513.923 Base-Backbone interact. energy: -4.042 local terms energy: -547.956724 where: bonds (distance) C4'-P energy: -98.011 bonds (distance) P-C4' energy: -104.111 flat angles C4'-P-C4' energy: -117.342 flat angles P-C4'-P energy: -79.964 tors. eta vs tors. theta energy: -148.529 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 894 Temperature: 1.000000 Total energy: -1787.791797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.791797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.323412 (E_RNA) where: Base-Base interactions energy: -1235.597 where: short stacking energy: -554.741 Base-Backbone interact. energy: -2.123 local terms energy: -550.603287 where: bonds (distance) C4'-P energy: -96.621 bonds (distance) P-C4' energy: -96.972 flat angles C4'-P-C4' energy: -119.080 flat angles P-C4'-P energy: -71.505 tors. eta vs tors. theta energy: -166.426 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 894 Temperature: 1.050000 Total energy: -1712.693462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.693462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.261424 (E_RNA) where: Base-Base interactions energy: -1227.865 where: short stacking energy: -490.015 Base-Backbone interact. energy: -1.436 local terms energy: -492.960527 where: bonds (distance) C4'-P energy: -91.750 bonds (distance) P-C4' energy: -90.097 flat angles C4'-P-C4' energy: -108.301 flat angles P-C4'-P energy: -62.836 tors. eta vs tors. theta energy: -139.975 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 894 Temperature: 1.100000 Total energy: -1583.663780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.663780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.855724 (E_RNA) where: Base-Base interactions energy: -1099.694 where: short stacking energy: -463.582 Base-Backbone interact. energy: -3.248 local terms energy: -481.913977 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -99.426 flat angles C4'-P-C4' energy: -105.140 flat angles P-C4'-P energy: -67.570 tors. eta vs tors. theta energy: -144.056 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 894 Temperature: 1.150000 Total energy: -1587.476274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.476274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.614457 (E_RNA) where: Base-Base interactions energy: -1110.715 where: short stacking energy: -443.359 Base-Backbone interact. energy: 5.971 local terms energy: -483.870074 where: bonds (distance) C4'-P energy: -86.957 bonds (distance) P-C4' energy: -83.972 flat angles C4'-P-C4' energy: -110.655 flat angles P-C4'-P energy: -67.711 tors. eta vs tors. theta energy: -134.575 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 894 Temperature: 1.200000 Total energy: -1403.930282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.930282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.004131 (E_RNA) where: Base-Base interactions energy: -986.519 where: short stacking energy: -396.215 Base-Backbone interact. energy: -0.830 local terms energy: -424.654771 where: bonds (distance) C4'-P energy: -84.935 bonds (distance) P-C4' energy: -82.130 flat angles C4'-P-C4' energy: -109.408 flat angles P-C4'-P energy: -48.781 tors. eta vs tors. theta energy: -99.401 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 894 Temperature: 1.250000 Total energy: -1385.910568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.910568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.928208 (E_RNA) where: Base-Base interactions energy: -980.866 where: short stacking energy: -391.580 Base-Backbone interact. energy: 3.626 local terms energy: -410.687711 where: bonds (distance) C4'-P energy: -84.594 bonds (distance) P-C4' energy: -94.277 flat angles C4'-P-C4' energy: -92.374 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -94.352 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 894 Temperature: 1.300000 Total energy: -1294.819384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.819384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.530669 (E_RNA) where: Base-Base interactions energy: -905.066 where: short stacking energy: -364.595 Base-Backbone interact. energy: 0.696 local terms energy: -399.160912 where: bonds (distance) C4'-P energy: -90.083 bonds (distance) P-C4' energy: -91.288 flat angles C4'-P-C4' energy: -68.455 flat angles P-C4'-P energy: -60.947 tors. eta vs tors. theta energy: -88.389 Dist. restrs. and SS energy: 8.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 894 Temperature: 1.350000 Total energy: -1239.178589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.178589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.366633 (E_RNA) where: Base-Base interactions energy: -863.940 where: short stacking energy: -368.973 Base-Backbone interact. energy: -2.041 local terms energy: -380.385764 where: bonds (distance) C4'-P energy: -86.914 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -89.852 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -87.609 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 895 Temperature: 0.900000 Total energy: -1912.442013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.442013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.872534 (E_RNA) where: Base-Base interactions energy: -1326.485 where: short stacking energy: -572.226 Base-Backbone interact. energy: 3.081 local terms energy: -595.468335 where: bonds (distance) C4'-P energy: -100.657 bonds (distance) P-C4' energy: -107.466 flat angles C4'-P-C4' energy: -123.513 flat angles P-C4'-P energy: -90.329 tors. eta vs tors. theta energy: -173.504 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 895 Temperature: 0.950000 Total energy: -1814.318690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.318690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.790791 (E_RNA) where: Base-Base interactions energy: -1276.079 where: short stacking energy: -527.938 Base-Backbone interact. energy: -3.101 local terms energy: -536.610739 where: bonds (distance) C4'-P energy: -90.763 bonds (distance) P-C4' energy: -96.331 flat angles C4'-P-C4' energy: -114.675 flat angles P-C4'-P energy: -79.672 tors. eta vs tors. theta energy: -155.169 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 895 Temperature: 1.000000 Total energy: -1760.601229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.601229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.820790 (E_RNA) where: Base-Base interactions energy: -1222.402 where: short stacking energy: -517.168 Base-Backbone interact. energy: -1.876 local terms energy: -537.543518 where: bonds (distance) C4'-P energy: -102.449 bonds (distance) P-C4' energy: -84.881 flat angles C4'-P-C4' energy: -119.993 flat angles P-C4'-P energy: -75.621 tors. eta vs tors. theta energy: -154.599 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 895 Temperature: 1.050000 Total energy: -1718.713120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.713120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.627319 (E_RNA) where: Base-Base interactions energy: -1232.688 where: short stacking energy: -487.963 Base-Backbone interact. energy: -1.113 local terms energy: -495.826346 where: bonds (distance) C4'-P energy: -86.594 bonds (distance) P-C4' energy: -97.423 flat angles C4'-P-C4' energy: -109.731 flat angles P-C4'-P energy: -61.543 tors. eta vs tors. theta energy: -140.535 Dist. restrs. and SS energy: 10.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 895 Temperature: 1.100000 Total energy: -1566.949696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.949696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.105086 (E_RNA) where: Base-Base interactions energy: -1072.909 where: short stacking energy: -446.177 Base-Backbone interact. energy: 0.274 local terms energy: -497.470226 where: bonds (distance) C4'-P energy: -93.875 bonds (distance) P-C4' energy: -89.230 flat angles C4'-P-C4' energy: -117.074 flat angles P-C4'-P energy: -64.546 tors. eta vs tors. theta energy: -132.745 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 895 Temperature: 1.150000 Total energy: -1527.271252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.271252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.886247 (E_RNA) where: Base-Base interactions energy: -1066.364 where: short stacking energy: -423.016 Base-Backbone interact. energy: 1.833 local terms energy: -464.354744 where: bonds (distance) C4'-P energy: -97.280 bonds (distance) P-C4' energy: -92.076 flat angles C4'-P-C4' energy: -102.917 flat angles P-C4'-P energy: -54.990 tors. eta vs tors. theta energy: -117.092 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 895 Temperature: 1.200000 Total energy: -1409.043094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.043094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.219970 (E_RNA) where: Base-Base interactions energy: -965.437 where: short stacking energy: -376.690 Base-Backbone interact. energy: 0.927 local terms energy: -451.709306 where: bonds (distance) C4'-P energy: -105.955 bonds (distance) P-C4' energy: -89.211 flat angles C4'-P-C4' energy: -93.002 flat angles P-C4'-P energy: -61.677 tors. eta vs tors. theta energy: -101.864 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 895 Temperature: 1.250000 Total energy: -1407.107595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.107595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.273619 (E_RNA) where: Base-Base interactions energy: -1007.755 where: short stacking energy: -402.720 Base-Backbone interact. energy: 3.970 local terms energy: -404.488226 where: bonds (distance) C4'-P energy: -73.857 bonds (distance) P-C4' energy: -73.916 flat angles C4'-P-C4' energy: -92.820 flat angles P-C4'-P energy: -58.490 tors. eta vs tors. theta energy: -105.404 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 895 Temperature: 1.300000 Total energy: -1281.698849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.698849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.256321 (E_RNA) where: Base-Base interactions energy: -900.240 where: short stacking energy: -369.323 Base-Backbone interact. energy: 2.476 local terms energy: -391.492149 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -80.749 flat angles C4'-P-C4' energy: -94.217 flat angles P-C4'-P energy: -48.782 tors. eta vs tors. theta energy: -96.344 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 895 Temperature: 1.350000 Total energy: -1181.364378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.364378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.375428 (E_RNA) where: Base-Base interactions energy: -836.824 where: short stacking energy: -323.538 Base-Backbone interact. energy: 2.974 local terms energy: -365.526066 where: bonds (distance) C4'-P energy: -75.758 bonds (distance) P-C4' energy: -71.102 flat angles C4'-P-C4' energy: -82.328 flat angles P-C4'-P energy: -58.107 tors. eta vs tors. theta energy: -78.232 Dist. restrs. and SS energy: 18.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 896 Temperature: 0.900000 Total energy: -1917.985524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.985524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.512413 (E_RNA) where: Base-Base interactions energy: -1336.088 where: short stacking energy: -585.100 Base-Backbone interact. energy: -2.322 local terms energy: -586.102465 where: bonds (distance) C4'-P energy: -104.936 bonds (distance) P-C4' energy: -104.839 flat angles C4'-P-C4' energy: -121.949 flat angles P-C4'-P energy: -75.720 tors. eta vs tors. theta energy: -178.659 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 896 Temperature: 0.950000 Total energy: -1832.051925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.051925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.446397 (E_RNA) where: Base-Base interactions energy: -1295.154 where: short stacking energy: -537.636 Base-Backbone interact. energy: -2.055 local terms energy: -536.237139 where: bonds (distance) C4'-P energy: -109.427 bonds (distance) P-C4' energy: -103.051 flat angles C4'-P-C4' energy: -91.717 flat angles P-C4'-P energy: -68.737 tors. eta vs tors. theta energy: -163.305 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 896 Temperature: 1.000000 Total energy: -1761.932958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.932958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.130941 (E_RNA) where: Base-Base interactions energy: -1231.324 where: short stacking energy: -503.069 Base-Backbone interact. energy: -3.779 local terms energy: -537.028208 where: bonds (distance) C4'-P energy: -98.111 bonds (distance) P-C4' energy: -102.083 flat angles C4'-P-C4' energy: -124.416 flat angles P-C4'-P energy: -72.982 tors. eta vs tors. theta energy: -139.436 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 896 Temperature: 1.050000 Total energy: -1721.873719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.873719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.258025 (E_RNA) where: Base-Base interactions energy: -1189.770 where: short stacking energy: -517.549 Base-Backbone interact. energy: -1.461 local terms energy: -532.027005 where: bonds (distance) C4'-P energy: -87.617 bonds (distance) P-C4' energy: -99.733 flat angles C4'-P-C4' energy: -115.283 flat angles P-C4'-P energy: -71.060 tors. eta vs tors. theta energy: -158.334 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 896 Temperature: 1.100000 Total energy: -1616.593658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.593658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.967118 (E_RNA) where: Base-Base interactions energy: -1099.569 where: short stacking energy: -456.127 Base-Backbone interact. energy: -1.927 local terms energy: -516.470988 where: bonds (distance) C4'-P energy: -98.491 bonds (distance) P-C4' energy: -92.986 flat angles C4'-P-C4' energy: -107.153 flat angles P-C4'-P energy: -79.543 tors. eta vs tors. theta energy: -138.298 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 896 Temperature: 1.150000 Total energy: -1561.342120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.342120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.033049 (E_RNA) where: Base-Base interactions energy: -1094.869 where: short stacking energy: -441.516 Base-Backbone interact. energy: 5.195 local terms energy: -473.359170 where: bonds (distance) C4'-P energy: -86.489 bonds (distance) P-C4' energy: -89.979 flat angles C4'-P-C4' energy: -103.359 flat angles P-C4'-P energy: -68.100 tors. eta vs tors. theta energy: -125.433 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 896 Temperature: 1.200000 Total energy: -1419.961390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.961390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.174050 (E_RNA) where: Base-Base interactions energy: -989.014 where: short stacking energy: -401.260 Base-Backbone interact. energy: -1.091 local terms energy: -440.068969 where: bonds (distance) C4'-P energy: -83.028 bonds (distance) P-C4' energy: -96.003 flat angles C4'-P-C4' energy: -105.226 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -103.067 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 896 Temperature: 1.250000 Total energy: -1397.224174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.224174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.179886 (E_RNA) where: Base-Base interactions energy: -965.731 where: short stacking energy: -388.892 Base-Backbone interact. energy: 1.253 local terms energy: -434.702292 where: bonds (distance) C4'-P energy: -87.968 bonds (distance) P-C4' energy: -90.750 flat angles C4'-P-C4' energy: -97.884 flat angles P-C4'-P energy: -56.396 tors. eta vs tors. theta energy: -101.704 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 896 Temperature: 1.300000 Total energy: -1272.516304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.516304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.979520 (E_RNA) where: Base-Base interactions energy: -857.507 where: short stacking energy: -357.232 Base-Backbone interact. energy: -1.092 local terms energy: -421.380374 where: bonds (distance) C4'-P energy: -90.877 bonds (distance) P-C4' energy: -83.460 flat angles C4'-P-C4' energy: -94.123 flat angles P-C4'-P energy: -49.855 tors. eta vs tors. theta energy: -103.065 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 896 Temperature: 1.350000 Total energy: -1295.875277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.875277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.783111 (E_RNA) where: Base-Base interactions energy: -905.859 where: short stacking energy: -345.259 Base-Backbone interact. energy: -2.016 local terms energy: -389.908490 where: bonds (distance) C4'-P energy: -80.613 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -96.441 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -98.818 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 897 Temperature: 0.900000 Total energy: -1928.035384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.035384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.911061 (E_RNA) where: Base-Base interactions energy: -1345.212 where: short stacking energy: -582.181 Base-Backbone interact. energy: -0.212 local terms energy: -589.486909 where: bonds (distance) C4'-P energy: -100.132 bonds (distance) P-C4' energy: -109.417 flat angles C4'-P-C4' energy: -118.555 flat angles P-C4'-P energy: -85.537 tors. eta vs tors. theta energy: -175.846 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 897 Temperature: 0.950000 Total energy: -1807.926417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.926417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.362035 (E_RNA) where: Base-Base interactions energy: -1257.647 where: short stacking energy: -513.545 Base-Backbone interact. energy: -2.816 local terms energy: -549.899329 where: bonds (distance) C4'-P energy: -108.065 bonds (distance) P-C4' energy: -103.468 flat angles C4'-P-C4' energy: -109.639 flat angles P-C4'-P energy: -71.385 tors. eta vs tors. theta energy: -157.343 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 897 Temperature: 1.000000 Total energy: -1800.035759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.035759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.198150 (E_RNA) where: Base-Base interactions energy: -1253.190 where: short stacking energy: -509.215 Base-Backbone interact. energy: -2.775 local terms energy: -552.233248 where: bonds (distance) C4'-P energy: -83.628 bonds (distance) P-C4' energy: -116.494 flat angles C4'-P-C4' energy: -119.302 flat angles P-C4'-P energy: -81.129 tors. eta vs tors. theta energy: -151.681 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 897 Temperature: 1.050000 Total energy: -1713.846194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.846194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.972158 (E_RNA) where: Base-Base interactions energy: -1181.229 where: short stacking energy: -496.014 Base-Backbone interact. energy: -1.536 local terms energy: -532.206624 where: bonds (distance) C4'-P energy: -85.664 bonds (distance) P-C4' energy: -102.984 flat angles C4'-P-C4' energy: -121.322 flat angles P-C4'-P energy: -67.880 tors. eta vs tors. theta energy: -154.357 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 897 Temperature: 1.100000 Total energy: -1581.220683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.220683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.582229 (E_RNA) where: Base-Base interactions energy: -1081.330 where: short stacking energy: -437.325 Base-Backbone interact. energy: 0.797 local terms energy: -501.049205 where: bonds (distance) C4'-P energy: -97.785 bonds (distance) P-C4' energy: -93.084 flat angles C4'-P-C4' energy: -106.057 flat angles P-C4'-P energy: -77.881 tors. eta vs tors. theta energy: -126.242 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 897 Temperature: 1.150000 Total energy: -1537.174629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.174629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.924745 (E_RNA) where: Base-Base interactions energy: -1078.570 where: short stacking energy: -416.768 Base-Backbone interact. energy: 1.102 local terms energy: -461.456622 where: bonds (distance) C4'-P energy: -84.872 bonds (distance) P-C4' energy: -89.485 flat angles C4'-P-C4' energy: -110.498 flat angles P-C4'-P energy: -65.157 tors. eta vs tors. theta energy: -111.446 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 897 Temperature: 1.200000 Total energy: -1466.664585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.664585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.814288 (E_RNA) where: Base-Base interactions energy: -998.090 where: short stacking energy: -414.864 Base-Backbone interact. energy: 0.508 local terms energy: -478.231678 where: bonds (distance) C4'-P energy: -97.932 bonds (distance) P-C4' energy: -99.563 flat angles C4'-P-C4' energy: -103.146 flat angles P-C4'-P energy: -62.198 tors. eta vs tors. theta energy: -115.392 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 897 Temperature: 1.250000 Total energy: -1395.389811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.389811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.523145 (E_RNA) where: Base-Base interactions energy: -1000.319 where: short stacking energy: -382.698 Base-Backbone interact. energy: -2.087 local terms energy: -394.117601 where: bonds (distance) C4'-P energy: -78.138 bonds (distance) P-C4' energy: -82.957 flat angles C4'-P-C4' energy: -86.995 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -106.807 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 897 Temperature: 1.300000 Total energy: -1273.042733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.042733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.253641 (E_RNA) where: Base-Base interactions energy: -910.482 where: short stacking energy: -369.393 Base-Backbone interact. energy: 1.011 local terms energy: -371.782243 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -90.656 flat angles C4'-P-C4' energy: -81.674 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -80.060 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 897 Temperature: 1.350000 Total energy: -1271.941608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.941608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.036299 (E_RNA) where: Base-Base interactions energy: -894.477 where: short stacking energy: -352.481 Base-Backbone interact. energy: -3.323 local terms energy: -377.236324 where: bonds (distance) C4'-P energy: -80.095 bonds (distance) P-C4' energy: -78.167 flat angles C4'-P-C4' energy: -83.821 flat angles P-C4'-P energy: -51.040 tors. eta vs tors. theta energy: -84.114 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 898 Temperature: 0.900000 Total energy: -1925.029109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.029109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.357574 (E_RNA) where: Base-Base interactions energy: -1336.597 where: short stacking energy: -566.504 Base-Backbone interact. energy: -1.244 local terms energy: -594.515740 where: bonds (distance) C4'-P energy: -110.942 bonds (distance) P-C4' energy: -107.130 flat angles C4'-P-C4' energy: -118.665 flat angles P-C4'-P energy: -82.090 tors. eta vs tors. theta energy: -175.689 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 898 Temperature: 0.950000 Total energy: -1803.941892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.941892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.878058 (E_RNA) where: Base-Base interactions energy: -1262.012 where: short stacking energy: -512.461 Base-Backbone interact. energy: -3.385 local terms energy: -542.481564 where: bonds (distance) C4'-P energy: -100.615 bonds (distance) P-C4' energy: -98.921 flat angles C4'-P-C4' energy: -116.463 flat angles P-C4'-P energy: -70.204 tors. eta vs tors. theta energy: -156.278 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 898 Temperature: 1.000000 Total energy: -1769.035052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.035052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.844056 (E_RNA) where: Base-Base interactions energy: -1250.170 where: short stacking energy: -491.054 Base-Backbone interact. energy: -0.142 local terms energy: -524.532552 where: bonds (distance) C4'-P energy: -89.232 bonds (distance) P-C4' energy: -107.878 flat angles C4'-P-C4' energy: -116.695 flat angles P-C4'-P energy: -65.740 tors. eta vs tors. theta energy: -144.987 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 898 Temperature: 1.050000 Total energy: -1733.440130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.440130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.756323 (E_RNA) where: Base-Base interactions energy: -1192.559 where: short stacking energy: -508.081 Base-Backbone interact. energy: -2.646 local terms energy: -539.552019 where: bonds (distance) C4'-P energy: -93.517 bonds (distance) P-C4' energy: -101.293 flat angles C4'-P-C4' energy: -111.659 flat angles P-C4'-P energy: -79.932 tors. eta vs tors. theta energy: -153.152 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 898 Temperature: 1.100000 Total energy: -1592.491829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.491829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.142198 (E_RNA) where: Base-Base interactions energy: -1075.790 where: short stacking energy: -436.380 Base-Backbone interact. energy: -1.613 local terms energy: -516.739207 where: bonds (distance) C4'-P energy: -87.820 bonds (distance) P-C4' energy: -104.011 flat angles C4'-P-C4' energy: -112.794 flat angles P-C4'-P energy: -79.988 tors. eta vs tors. theta energy: -132.127 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 898 Temperature: 1.150000 Total energy: -1558.422563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.422563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.260077 (E_RNA) where: Base-Base interactions energy: -1094.648 where: short stacking energy: -447.818 Base-Backbone interact. energy: 0.015 local terms energy: -465.626930 where: bonds (distance) C4'-P energy: -99.580 bonds (distance) P-C4' energy: -86.785 flat angles C4'-P-C4' energy: -101.280 flat angles P-C4'-P energy: -55.302 tors. eta vs tors. theta energy: -122.680 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 898 Temperature: 1.200000 Total energy: -1448.433146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.433146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.752512 (E_RNA) where: Base-Base interactions energy: -1032.164 where: short stacking energy: -427.462 Base-Backbone interact. energy: 0.190 local terms energy: -423.777685 where: bonds (distance) C4'-P energy: -83.867 bonds (distance) P-C4' energy: -92.590 flat angles C4'-P-C4' energy: -89.160 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -108.058 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 898 Temperature: 1.250000 Total energy: -1394.983839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.983839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.459990 (E_RNA) where: Base-Base interactions energy: -991.758 where: short stacking energy: -423.187 Base-Backbone interact. energy: 3.910 local terms energy: -409.611882 where: bonds (distance) C4'-P energy: -82.982 bonds (distance) P-C4' energy: -69.151 flat angles C4'-P-C4' energy: -103.554 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -106.884 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 898 Temperature: 1.300000 Total energy: -1321.555821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.555821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.206088 (E_RNA) where: Base-Base interactions energy: -934.824 where: short stacking energy: -370.399 Base-Backbone interact. energy: 4.444 local terms energy: -394.826217 where: bonds (distance) C4'-P energy: -92.864 bonds (distance) P-C4' energy: -81.376 flat angles C4'-P-C4' energy: -83.969 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -94.426 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 898 Temperature: 1.350000 Total energy: -1205.660726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.660726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.084189 (E_RNA) where: Base-Base interactions energy: -858.864 where: short stacking energy: -353.657 Base-Backbone interact. energy: 1.460 local terms energy: -360.680799 where: bonds (distance) C4'-P energy: -72.875 bonds (distance) P-C4' energy: -85.947 flat angles C4'-P-C4' energy: -79.497 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -82.247 Dist. restrs. and SS energy: 12.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 899 Temperature: 0.900000 Total energy: -1886.705304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.705304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.629263 (E_RNA) where: Base-Base interactions energy: -1306.235 where: short stacking energy: -543.999 Base-Backbone interact. energy: -1.144 local terms energy: -586.250313 where: bonds (distance) C4'-P energy: -99.676 bonds (distance) P-C4' energy: -103.547 flat angles C4'-P-C4' energy: -118.106 flat angles P-C4'-P energy: -92.552 tors. eta vs tors. theta energy: -172.369 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 899 Temperature: 0.950000 Total energy: -1811.379456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.379456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.590927 (E_RNA) where: Base-Base interactions energy: -1271.807 where: short stacking energy: -508.577 Base-Backbone interact. energy: -2.932 local terms energy: -548.851970 where: bonds (distance) C4'-P energy: -105.779 bonds (distance) P-C4' energy: -102.870 flat angles C4'-P-C4' energy: -122.276 flat angles P-C4'-P energy: -65.816 tors. eta vs tors. theta energy: -152.110 Dist. restrs. and SS energy: 12.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 899 Temperature: 1.000000 Total energy: -1780.459791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.459791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.455269 (E_RNA) where: Base-Base interactions energy: -1272.254 where: short stacking energy: -526.699 Base-Backbone interact. energy: -1.601 local terms energy: -513.600292 where: bonds (distance) C4'-P energy: -87.011 bonds (distance) P-C4' energy: -100.452 flat angles C4'-P-C4' energy: -114.152 flat angles P-C4'-P energy: -69.889 tors. eta vs tors. theta energy: -142.095 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 899 Temperature: 1.050000 Total energy: -1714.426266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.426266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.142737 (E_RNA) where: Base-Base interactions energy: -1175.680 where: short stacking energy: -510.524 Base-Backbone interact. energy: -5.492 local terms energy: -534.970624 where: bonds (distance) C4'-P energy: -86.536 bonds (distance) P-C4' energy: -104.730 flat angles C4'-P-C4' energy: -111.465 flat angles P-C4'-P energy: -77.407 tors. eta vs tors. theta energy: -154.833 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 899 Temperature: 1.100000 Total energy: -1587.156929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.156929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.232167 (E_RNA) where: Base-Base interactions energy: -1116.352 where: short stacking energy: -475.295 Base-Backbone interact. energy: -0.509 local terms energy: -472.371704 where: bonds (distance) C4'-P energy: -81.854 bonds (distance) P-C4' energy: -83.151 flat angles C4'-P-C4' energy: -110.256 flat angles P-C4'-P energy: -62.711 tors. eta vs tors. theta energy: -134.400 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 899 Temperature: 1.150000 Total energy: -1560.214756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.214756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.026669 (E_RNA) where: Base-Base interactions energy: -1097.338 where: short stacking energy: -441.864 Base-Backbone interact. energy: -1.189 local terms energy: -468.499710 where: bonds (distance) C4'-P energy: -80.741 bonds (distance) P-C4' energy: -87.157 flat angles C4'-P-C4' energy: -104.665 flat angles P-C4'-P energy: -71.927 tors. eta vs tors. theta energy: -124.010 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 899 Temperature: 1.200000 Total energy: -1453.312116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.312116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.499458 (E_RNA) where: Base-Base interactions energy: -998.865 where: short stacking energy: -420.815 Base-Backbone interact. energy: -2.238 local terms energy: -457.395934 where: bonds (distance) C4'-P energy: -85.392 bonds (distance) P-C4' energy: -86.673 flat angles C4'-P-C4' energy: -100.057 flat angles P-C4'-P energy: -64.918 tors. eta vs tors. theta energy: -120.356 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 899 Temperature: 1.250000 Total energy: -1347.173207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.173207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.820842 (E_RNA) where: Base-Base interactions energy: -955.712 where: short stacking energy: -381.357 Base-Backbone interact. energy: -3.412 local terms energy: -393.696850 where: bonds (distance) C4'-P energy: -69.989 bonds (distance) P-C4' energy: -66.210 flat angles C4'-P-C4' energy: -97.864 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -110.131 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 899 Temperature: 1.300000 Total energy: -1332.645710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.645710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.842047 (E_RNA) where: Base-Base interactions energy: -916.850 where: short stacking energy: -381.819 Base-Backbone interact. energy: -0.855 local terms energy: -424.137589 where: bonds (distance) C4'-P energy: -79.302 bonds (distance) P-C4' energy: -89.553 flat angles C4'-P-C4' energy: -102.250 flat angles P-C4'-P energy: -56.752 tors. eta vs tors. theta energy: -96.281 Dist. restrs. and SS energy: 9.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 899 Temperature: 1.350000 Total energy: -1228.925038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.925038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.295170 (E_RNA) where: Base-Base interactions energy: -860.333 where: short stacking energy: -347.994 Base-Backbone interact. energy: -1.638 local terms energy: -381.324715 where: bonds (distance) C4'-P energy: -81.804 bonds (distance) P-C4' energy: -73.420 flat angles C4'-P-C4' energy: -84.836 flat angles P-C4'-P energy: -51.461 tors. eta vs tors. theta energy: -89.803 Dist. restrs. and SS energy: 14.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 900 Temperature: 0.900000 Total energy: -1915.449210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.449210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.199456 (E_RNA) where: Base-Base interactions energy: -1338.352 where: short stacking energy: -574.758 Base-Backbone interact. energy: -0.243 local terms energy: -583.605198 where: bonds (distance) C4'-P energy: -101.998 bonds (distance) P-C4' energy: -103.047 flat angles C4'-P-C4' energy: -120.310 flat angles P-C4'-P energy: -83.152 tors. eta vs tors. theta energy: -175.098 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 900 Temperature: 0.950000 Total energy: -1795.207610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.207610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.337519 (E_RNA) where: Base-Base interactions energy: -1259.378 where: short stacking energy: -503.578 Base-Backbone interact. energy: -3.729 local terms energy: -543.230623 where: bonds (distance) C4'-P energy: -100.524 bonds (distance) P-C4' energy: -109.367 flat angles C4'-P-C4' energy: -120.267 flat angles P-C4'-P energy: -67.725 tors. eta vs tors. theta energy: -145.347 Dist. restrs. and SS energy: 11.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 900 Temperature: 1.000000 Total energy: -1745.062353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.062353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.752922 (E_RNA) where: Base-Base interactions energy: -1207.509 where: short stacking energy: -518.207 Base-Backbone interact. energy: -2.036 local terms energy: -537.208647 where: bonds (distance) C4'-P energy: -94.648 bonds (distance) P-C4' energy: -99.864 flat angles C4'-P-C4' energy: -112.072 flat angles P-C4'-P energy: -64.521 tors. eta vs tors. theta energy: -166.104 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 900 Temperature: 1.050000 Total energy: -1734.948766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.948766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.548840 (E_RNA) where: Base-Base interactions energy: -1228.455 where: short stacking energy: -493.736 Base-Backbone interact. energy: 4.633 local terms energy: -512.726033 where: bonds (distance) C4'-P energy: -99.702 bonds (distance) P-C4' energy: -88.457 flat angles C4'-P-C4' energy: -110.445 flat angles P-C4'-P energy: -68.672 tors. eta vs tors. theta energy: -145.451 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 900 Temperature: 1.100000 Total energy: -1650.464467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.464467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.519902 (E_RNA) where: Base-Base interactions energy: -1145.552 where: short stacking energy: -454.481 Base-Backbone interact. energy: 2.481 local terms energy: -509.448578 where: bonds (distance) C4'-P energy: -92.416 bonds (distance) P-C4' energy: -107.977 flat angles C4'-P-C4' energy: -114.478 flat angles P-C4'-P energy: -60.632 tors. eta vs tors. theta energy: -133.945 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 900 Temperature: 1.150000 Total energy: -1540.013346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.013346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.433406 (E_RNA) where: Base-Base interactions energy: -1070.721 where: short stacking energy: -431.701 Base-Backbone interact. energy: -2.839 local terms energy: -467.873535 where: bonds (distance) C4'-P energy: -79.901 bonds (distance) P-C4' energy: -107.279 flat angles C4'-P-C4' energy: -93.496 flat angles P-C4'-P energy: -67.967 tors. eta vs tors. theta energy: -119.230 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 900 Temperature: 1.200000 Total energy: -1478.157759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.157759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.698449 (E_RNA) where: Base-Base interactions energy: -1034.153 where: short stacking energy: -423.802 Base-Backbone interact. energy: 3.432 local terms energy: -454.978139 where: bonds (distance) C4'-P energy: -92.971 bonds (distance) P-C4' energy: -84.245 flat angles C4'-P-C4' energy: -105.450 flat angles P-C4'-P energy: -54.579 tors. eta vs tors. theta energy: -117.734 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 900 Temperature: 1.250000 Total energy: -1317.705126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.705126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.896259 (E_RNA) where: Base-Base interactions energy: -895.043 where: short stacking energy: -360.706 Base-Backbone interact. energy: -1.506 local terms energy: -424.347887 where: bonds (distance) C4'-P energy: -97.852 bonds (distance) P-C4' energy: -84.166 flat angles C4'-P-C4' energy: -99.745 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -92.636 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 900 Temperature: 1.300000 Total energy: -1328.501244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.501244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.124379 (E_RNA) where: Base-Base interactions energy: -916.510 where: short stacking energy: -380.118 Base-Backbone interact. energy: -0.126 local terms energy: -417.488895 where: bonds (distance) C4'-P energy: -80.589 bonds (distance) P-C4' energy: -78.529 flat angles C4'-P-C4' energy: -97.465 flat angles P-C4'-P energy: -56.758 tors. eta vs tors. theta energy: -104.149 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 900 Temperature: 1.350000 Total energy: -1247.872477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.872477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.855193 (E_RNA) where: Base-Base interactions energy: -886.408 where: short stacking energy: -358.406 Base-Backbone interact. energy: -1.454 local terms energy: -366.993176 where: bonds (distance) C4'-P energy: -83.425 bonds (distance) P-C4' energy: -70.846 flat angles C4'-P-C4' energy: -81.213 flat angles P-C4'-P energy: -52.440 tors. eta vs tors. theta energy: -79.070 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 901 Temperature: 0.900000 Total energy: -1916.867494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.867494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.337277 (E_RNA) where: Base-Base interactions energy: -1340.351 where: short stacking energy: -582.346 Base-Backbone interact. energy: 0.400 local terms energy: -583.386307 where: bonds (distance) C4'-P energy: -99.866 bonds (distance) P-C4' energy: -97.494 flat angles C4'-P-C4' energy: -129.683 flat angles P-C4'-P energy: -79.813 tors. eta vs tors. theta energy: -176.531 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 901 Temperature: 0.950000 Total energy: -1834.498263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.498263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.301017 (E_RNA) where: Base-Base interactions energy: -1305.718 where: short stacking energy: -534.445 Base-Backbone interact. energy: -2.933 local terms energy: -533.650442 where: bonds (distance) C4'-P energy: -93.813 bonds (distance) P-C4' energy: -102.791 flat angles C4'-P-C4' energy: -116.487 flat angles P-C4'-P energy: -66.070 tors. eta vs tors. theta energy: -154.489 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 901 Temperature: 1.000000 Total energy: -1753.765348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.765348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.898973 (E_RNA) where: Base-Base interactions energy: -1225.025 where: short stacking energy: -543.060 Base-Backbone interact. energy: -0.800 local terms energy: -529.073639 where: bonds (distance) C4'-P energy: -97.760 bonds (distance) P-C4' energy: -90.571 flat angles C4'-P-C4' energy: -96.227 flat angles P-C4'-P energy: -78.072 tors. eta vs tors. theta energy: -166.443 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 901 Temperature: 1.050000 Total energy: -1728.643276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.643276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.315735 (E_RNA) where: Base-Base interactions energy: -1218.902 where: short stacking energy: -477.941 Base-Backbone interact. energy: -3.362 local terms energy: -510.051180 where: bonds (distance) C4'-P energy: -103.356 bonds (distance) P-C4' energy: -94.304 flat angles C4'-P-C4' energy: -103.647 flat angles P-C4'-P energy: -75.780 tors. eta vs tors. theta energy: -132.964 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 901 Temperature: 1.100000 Total energy: -1642.905799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.905799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.834493 (E_RNA) where: Base-Base interactions energy: -1151.898 where: short stacking energy: -452.042 Base-Backbone interact. energy: -2.389 local terms energy: -490.547096 where: bonds (distance) C4'-P energy: -93.510 bonds (distance) P-C4' energy: -86.178 flat angles C4'-P-C4' energy: -105.365 flat angles P-C4'-P energy: -68.841 tors. eta vs tors. theta energy: -136.653 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 901 Temperature: 1.150000 Total energy: -1577.346754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.346754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.013291 (E_RNA) where: Base-Base interactions energy: -1091.808 where: short stacking energy: -442.397 Base-Backbone interact. energy: -2.572 local terms energy: -484.633118 where: bonds (distance) C4'-P energy: -98.155 bonds (distance) P-C4' energy: -93.483 flat angles C4'-P-C4' energy: -105.133 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -135.289 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 901 Temperature: 1.200000 Total energy: -1480.705505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.705505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.213776 (E_RNA) where: Base-Base interactions energy: -1016.163 where: short stacking energy: -444.526 Base-Backbone interact. energy: -1.738 local terms energy: -467.313254 where: bonds (distance) C4'-P energy: -81.865 bonds (distance) P-C4' energy: -109.673 flat angles C4'-P-C4' energy: -78.625 flat angles P-C4'-P energy: -76.062 tors. eta vs tors. theta energy: -121.089 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 901 Temperature: 1.250000 Total energy: -1364.576460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.576460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.683649 (E_RNA) where: Base-Base interactions energy: -950.606 where: short stacking energy: -382.195 Base-Backbone interact. energy: -1.505 local terms energy: -418.573316 where: bonds (distance) C4'-P energy: -83.962 bonds (distance) P-C4' energy: -85.852 flat angles C4'-P-C4' energy: -87.598 flat angles P-C4'-P energy: -63.521 tors. eta vs tors. theta energy: -97.640 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 901 Temperature: 1.300000 Total energy: -1239.807983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.807983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.111584 (E_RNA) where: Base-Base interactions energy: -860.768 where: short stacking energy: -351.735 Base-Backbone interact. energy: 6.935 local terms energy: -395.278652 where: bonds (distance) C4'-P energy: -89.469 bonds (distance) P-C4' energy: -77.274 flat angles C4'-P-C4' energy: -81.096 flat angles P-C4'-P energy: -55.741 tors. eta vs tors. theta energy: -91.698 Dist. restrs. and SS energy: 9.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 901 Temperature: 1.350000 Total energy: -1221.235314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.235314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.673538 (E_RNA) where: Base-Base interactions energy: -824.159 where: short stacking energy: -324.028 Base-Backbone interact. energy: 0.070 local terms energy: -404.585156 where: bonds (distance) C4'-P energy: -89.996 bonds (distance) P-C4' energy: -79.554 flat angles C4'-P-C4' energy: -91.774 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -91.852 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 902 Temperature: 0.900000 Total energy: -1910.060936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.060936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.908601 (E_RNA) where: Base-Base interactions energy: -1323.963 where: short stacking energy: -578.430 Base-Backbone interact. energy: -0.177 local terms energy: -592.768540 where: bonds (distance) C4'-P energy: -102.158 bonds (distance) P-C4' energy: -104.646 flat angles C4'-P-C4' energy: -126.473 flat angles P-C4'-P energy: -83.831 tors. eta vs tors. theta energy: -175.661 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 902 Temperature: 0.950000 Total energy: -1808.100828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.100828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.255003 (E_RNA) where: Base-Base interactions energy: -1280.842 where: short stacking energy: -508.146 Base-Backbone interact. energy: -4.787 local terms energy: -530.626541 where: bonds (distance) C4'-P energy: -94.072 bonds (distance) P-C4' energy: -101.135 flat angles C4'-P-C4' energy: -109.203 flat angles P-C4'-P energy: -76.090 tors. eta vs tors. theta energy: -150.127 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 902 Temperature: 1.000000 Total energy: -1774.133839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.133839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.052864 (E_RNA) where: Base-Base interactions energy: -1225.815 where: short stacking energy: -500.788 Base-Backbone interact. energy: -3.240 local terms energy: -548.998454 where: bonds (distance) C4'-P energy: -104.738 bonds (distance) P-C4' energy: -98.281 flat angles C4'-P-C4' energy: -107.410 flat angles P-C4'-P energy: -88.032 tors. eta vs tors. theta energy: -150.537 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 902 Temperature: 1.050000 Total energy: -1699.910829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.910829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.320574 (E_RNA) where: Base-Base interactions energy: -1171.760 where: short stacking energy: -510.967 Base-Backbone interact. energy: -1.576 local terms energy: -527.983947 where: bonds (distance) C4'-P energy: -95.930 bonds (distance) P-C4' energy: -98.751 flat angles C4'-P-C4' energy: -107.769 flat angles P-C4'-P energy: -77.086 tors. eta vs tors. theta energy: -148.448 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 902 Temperature: 1.100000 Total energy: -1632.831144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.831144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.906575 (E_RNA) where: Base-Base interactions energy: -1110.661 where: short stacking energy: -445.527 Base-Backbone interact. energy: -1.873 local terms energy: -521.372237 where: bonds (distance) C4'-P energy: -95.800 bonds (distance) P-C4' energy: -106.517 flat angles C4'-P-C4' energy: -110.442 flat angles P-C4'-P energy: -75.264 tors. eta vs tors. theta energy: -133.350 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 902 Temperature: 1.150000 Total energy: -1545.894489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.894489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.262170 (E_RNA) where: Base-Base interactions energy: -1085.611 where: short stacking energy: -450.063 Base-Backbone interact. energy: 4.304 local terms energy: -466.954581 where: bonds (distance) C4'-P energy: -92.377 bonds (distance) P-C4' energy: -83.710 flat angles C4'-P-C4' energy: -106.901 flat angles P-C4'-P energy: -55.241 tors. eta vs tors. theta energy: -128.725 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 902 Temperature: 1.200000 Total energy: -1476.903407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.903407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.547649 (E_RNA) where: Base-Base interactions energy: -1011.676 where: short stacking energy: -421.480 Base-Backbone interact. energy: -2.636 local terms energy: -471.236264 where: bonds (distance) C4'-P energy: -77.477 bonds (distance) P-C4' energy: -100.987 flat angles C4'-P-C4' energy: -103.473 flat angles P-C4'-P energy: -73.421 tors. eta vs tors. theta energy: -115.878 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 902 Temperature: 1.250000 Total energy: -1404.581313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.581313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.159083 (E_RNA) where: Base-Base interactions energy: -988.264 where: short stacking energy: -378.652 Base-Backbone interact. energy: -1.695 local terms energy: -419.200163 where: bonds (distance) C4'-P energy: -81.553 bonds (distance) P-C4' energy: -88.109 flat angles C4'-P-C4' energy: -92.263 flat angles P-C4'-P energy: -56.226 tors. eta vs tors. theta energy: -101.050 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 902 Temperature: 1.300000 Total energy: -1300.049790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.049790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.747846 (E_RNA) where: Base-Base interactions energy: -894.370 where: short stacking energy: -360.140 Base-Backbone interact. energy: -1.347 local terms energy: -409.030658 where: bonds (distance) C4'-P energy: -96.244 bonds (distance) P-C4' energy: -81.819 flat angles C4'-P-C4' energy: -95.360 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -97.600 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 902 Temperature: 1.350000 Total energy: -1232.937071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.937071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.948461 (E_RNA) where: Base-Base interactions energy: -865.973 where: short stacking energy: -344.527 Base-Backbone interact. energy: 0.465 local terms energy: -377.440050 where: bonds (distance) C4'-P energy: -67.725 bonds (distance) P-C4' energy: -68.357 flat angles C4'-P-C4' energy: -99.126 flat angles P-C4'-P energy: -64.098 tors. eta vs tors. theta energy: -78.135 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 903 Temperature: 0.900000 Total energy: -1913.773882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.773882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.402318 (E_RNA) where: Base-Base interactions energy: -1359.460 where: short stacking energy: -581.719 Base-Backbone interact. energy: -2.000 local terms energy: -559.942099 where: bonds (distance) C4'-P energy: -101.915 bonds (distance) P-C4' energy: -98.802 flat angles C4'-P-C4' energy: -119.078 flat angles P-C4'-P energy: -71.142 tors. eta vs tors. theta energy: -169.005 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 903 Temperature: 0.950000 Total energy: -1813.675198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.675198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.806204 (E_RNA) where: Base-Base interactions energy: -1251.428 where: short stacking energy: -500.814 Base-Backbone interact. energy: -0.154 local terms energy: -567.224009 where: bonds (distance) C4'-P energy: -107.429 bonds (distance) P-C4' energy: -111.629 flat angles C4'-P-C4' energy: -117.743 flat angles P-C4'-P energy: -85.400 tors. eta vs tors. theta energy: -145.023 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 903 Temperature: 1.000000 Total energy: -1757.617550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.617550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.420461 (E_RNA) where: Base-Base interactions energy: -1231.590 where: short stacking energy: -492.221 Base-Backbone interact. energy: -1.883 local terms energy: -533.947610 where: bonds (distance) C4'-P energy: -102.918 bonds (distance) P-C4' energy: -98.543 flat angles C4'-P-C4' energy: -108.360 flat angles P-C4'-P energy: -76.316 tors. eta vs tors. theta energy: -147.810 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 903 Temperature: 1.050000 Total energy: -1727.119410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.119410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.728386 (E_RNA) where: Base-Base interactions energy: -1191.326 where: short stacking energy: -527.600 Base-Backbone interact. energy: -1.018 local terms energy: -537.384383 where: bonds (distance) C4'-P energy: -76.865 bonds (distance) P-C4' energy: -104.518 flat angles C4'-P-C4' energy: -106.298 flat angles P-C4'-P energy: -84.213 tors. eta vs tors. theta energy: -165.491 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 903 Temperature: 1.100000 Total energy: -1606.117902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.117902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.808008 (E_RNA) where: Base-Base interactions energy: -1119.911 where: short stacking energy: -478.295 Base-Backbone interact. energy: -2.592 local terms energy: -485.305360 where: bonds (distance) C4'-P energy: -89.665 bonds (distance) P-C4' energy: -86.965 flat angles C4'-P-C4' energy: -110.819 flat angles P-C4'-P energy: -68.434 tors. eta vs tors. theta energy: -129.423 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 903 Temperature: 1.150000 Total energy: -1552.182603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.182603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.717776 (E_RNA) where: Base-Base interactions energy: -1074.031 where: short stacking energy: -428.525 Base-Backbone interact. energy: -2.839 local terms energy: -476.848308 where: bonds (distance) C4'-P energy: -93.393 bonds (distance) P-C4' energy: -99.882 flat angles C4'-P-C4' energy: -98.849 flat angles P-C4'-P energy: -64.911 tors. eta vs tors. theta energy: -119.813 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 903 Temperature: 1.200000 Total energy: -1482.307499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.307499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.947741 (E_RNA) where: Base-Base interactions energy: -1027.098 where: short stacking energy: -423.434 Base-Backbone interact. energy: -4.640 local terms energy: -458.209497 where: bonds (distance) C4'-P energy: -84.108 bonds (distance) P-C4' energy: -102.762 flat angles C4'-P-C4' energy: -104.655 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -117.986 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 903 Temperature: 1.250000 Total energy: -1401.956925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.956925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.792622 (E_RNA) where: Base-Base interactions energy: -964.063 where: short stacking energy: -394.112 Base-Backbone interact. energy: -2.343 local terms energy: -438.386713 where: bonds (distance) C4'-P energy: -91.097 bonds (distance) P-C4' energy: -88.964 flat angles C4'-P-C4' energy: -89.159 flat angles P-C4'-P energy: -64.410 tors. eta vs tors. theta energy: -104.756 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 903 Temperature: 1.300000 Total energy: -1295.342776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.342776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.065737 (E_RNA) where: Base-Base interactions energy: -906.720 where: short stacking energy: -348.905 Base-Backbone interact. energy: 5.127 local terms energy: -403.473531 where: bonds (distance) C4'-P energy: -76.774 bonds (distance) P-C4' energy: -93.310 flat angles C4'-P-C4' energy: -87.298 flat angles P-C4'-P energy: -55.839 tors. eta vs tors. theta energy: -90.253 Dist. restrs. and SS energy: 9.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 903 Temperature: 1.350000 Total energy: -1194.927086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.927086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.764524 (E_RNA) where: Base-Base interactions energy: -832.186 where: short stacking energy: -334.702 Base-Backbone interact. energy: -0.717 local terms energy: -375.860809 where: bonds (distance) C4'-P energy: -84.928 bonds (distance) P-C4' energy: -78.554 flat angles C4'-P-C4' energy: -95.634 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -74.623 Dist. restrs. and SS energy: 13.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 904 Temperature: 0.900000 Total energy: -1899.323831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.323831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.995295 (E_RNA) where: Base-Base interactions energy: -1321.589 where: short stacking energy: -572.951 Base-Backbone interact. energy: -1.904 local terms energy: -582.502650 where: bonds (distance) C4'-P energy: -109.178 bonds (distance) P-C4' energy: -115.931 flat angles C4'-P-C4' energy: -110.222 flat angles P-C4'-P energy: -78.554 tors. eta vs tors. theta energy: -168.617 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 904 Temperature: 0.950000 Total energy: -1825.646086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.646086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.657196 (E_RNA) where: Base-Base interactions energy: -1290.773 where: short stacking energy: -526.517 Base-Backbone interact. energy: -1.542 local terms energy: -537.341441 where: bonds (distance) C4'-P energy: -102.838 bonds (distance) P-C4' energy: -90.273 flat angles C4'-P-C4' energy: -113.531 flat angles P-C4'-P energy: -78.881 tors. eta vs tors. theta energy: -151.819 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 904 Temperature: 1.000000 Total energy: -1748.203887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.203887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.227297 (E_RNA) where: Base-Base interactions energy: -1229.678 where: short stacking energy: -495.149 Base-Backbone interact. energy: -1.260 local terms energy: -527.288967 where: bonds (distance) C4'-P energy: -94.740 bonds (distance) P-C4' energy: -107.912 flat angles C4'-P-C4' energy: -107.426 flat angles P-C4'-P energy: -81.766 tors. eta vs tors. theta energy: -135.444 Dist. restrs. and SS energy: 10.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 904 Temperature: 1.050000 Total energy: -1715.695125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.695125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.855913 (E_RNA) where: Base-Base interactions energy: -1186.803 where: short stacking energy: -517.542 Base-Backbone interact. energy: 0.334 local terms energy: -534.386176 where: bonds (distance) C4'-P energy: -90.985 bonds (distance) P-C4' energy: -98.734 flat angles C4'-P-C4' energy: -111.912 flat angles P-C4'-P energy: -73.911 tors. eta vs tors. theta energy: -158.844 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 904 Temperature: 1.100000 Total energy: -1610.839861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.839861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.302767 (E_RNA) where: Base-Base interactions energy: -1110.164 where: short stacking energy: -457.912 Base-Backbone interact. energy: -1.108 local terms energy: -501.030759 where: bonds (distance) C4'-P energy: -87.242 bonds (distance) P-C4' energy: -101.604 flat angles C4'-P-C4' energy: -107.440 flat angles P-C4'-P energy: -73.930 tors. eta vs tors. theta energy: -130.814 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 904 Temperature: 1.150000 Total energy: -1556.823732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.823732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.906471 (E_RNA) where: Base-Base interactions energy: -1069.256 where: short stacking energy: -426.930 Base-Backbone interact. energy: -0.449 local terms energy: -489.201090 where: bonds (distance) C4'-P energy: -95.940 bonds (distance) P-C4' energy: -89.724 flat angles C4'-P-C4' energy: -101.474 flat angles P-C4'-P energy: -73.780 tors. eta vs tors. theta energy: -128.283 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 904 Temperature: 1.200000 Total energy: -1485.106455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.106455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.233314 (E_RNA) where: Base-Base interactions energy: -1037.871 where: short stacking energy: -421.240 Base-Backbone interact. energy: -2.030 local terms energy: -453.332432 where: bonds (distance) C4'-P energy: -94.382 bonds (distance) P-C4' energy: -94.782 flat angles C4'-P-C4' energy: -96.199 flat angles P-C4'-P energy: -55.860 tors. eta vs tors. theta energy: -112.110 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 904 Temperature: 1.250000 Total energy: -1365.696107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.696107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.344857 (E_RNA) where: Base-Base interactions energy: -953.891 where: short stacking energy: -373.491 Base-Backbone interact. energy: 0.835 local terms energy: -416.288347 where: bonds (distance) C4'-P energy: -86.007 bonds (distance) P-C4' energy: -91.163 flat angles C4'-P-C4' energy: -99.594 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -94.249 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 904 Temperature: 1.300000 Total energy: -1306.494903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.494903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.904896 (E_RNA) where: Base-Base interactions energy: -915.727 where: short stacking energy: -358.476 Base-Backbone interact. energy: 7.826 local terms energy: -405.004057 where: bonds (distance) C4'-P energy: -89.243 bonds (distance) P-C4' energy: -88.124 flat angles C4'-P-C4' energy: -92.155 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -90.683 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 904 Temperature: 1.350000 Total energy: -1186.906163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.906163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.965645 (E_RNA) where: Base-Base interactions energy: -835.824 where: short stacking energy: -328.809 Base-Backbone interact. energy: 3.051 local terms energy: -356.191892 where: bonds (distance) C4'-P energy: -77.998 bonds (distance) P-C4' energy: -61.366 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -50.806 tors. eta vs tors. theta energy: -85.069 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 905 Temperature: 0.900000 Total energy: -1894.401313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.401313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.409093 (E_RNA) where: Base-Base interactions energy: -1305.337 where: short stacking energy: -574.762 Base-Backbone interact. energy: -2.335 local terms energy: -592.737514 where: bonds (distance) C4'-P energy: -114.340 bonds (distance) P-C4' energy: -105.052 flat angles C4'-P-C4' energy: -120.577 flat angles P-C4'-P energy: -83.639 tors. eta vs tors. theta energy: -169.129 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 905 Temperature: 0.950000 Total energy: -1796.819782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.819782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.357447 (E_RNA) where: Base-Base interactions energy: -1269.881 where: short stacking energy: -496.374 Base-Backbone interact. energy: 0.848 local terms energy: -537.323938 where: bonds (distance) C4'-P energy: -101.035 bonds (distance) P-C4' energy: -105.943 flat angles C4'-P-C4' energy: -116.245 flat angles P-C4'-P energy: -66.794 tors. eta vs tors. theta energy: -147.307 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 905 Temperature: 1.000000 Total energy: -1808.284002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.284002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.906789 (E_RNA) where: Base-Base interactions energy: -1284.212 where: short stacking energy: -515.955 Base-Backbone interact. energy: -2.453 local terms energy: -526.241987 where: bonds (distance) C4'-P energy: -100.424 bonds (distance) P-C4' energy: -96.893 flat angles C4'-P-C4' energy: -111.104 flat angles P-C4'-P energy: -69.077 tors. eta vs tors. theta energy: -148.744 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 905 Temperature: 1.050000 Total energy: -1692.719871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.719871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.503420 (E_RNA) where: Base-Base interactions energy: -1152.321 where: short stacking energy: -495.234 Base-Backbone interact. energy: -2.832 local terms energy: -538.350674 where: bonds (distance) C4'-P energy: -99.171 bonds (distance) P-C4' energy: -80.509 flat angles C4'-P-C4' energy: -117.856 flat angles P-C4'-P energy: -87.248 tors. eta vs tors. theta energy: -153.567 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 905 Temperature: 1.100000 Total energy: -1590.840589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.840589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.620537 (E_RNA) where: Base-Base interactions energy: -1097.562 where: short stacking energy: -467.818 Base-Backbone interact. energy: -0.898 local terms energy: -494.160878 where: bonds (distance) C4'-P energy: -93.304 bonds (distance) P-C4' energy: -91.647 flat angles C4'-P-C4' energy: -106.843 flat angles P-C4'-P energy: -70.094 tors. eta vs tors. theta energy: -132.273 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 905 Temperature: 1.150000 Total energy: -1547.647684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.647684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.252557 (E_RNA) where: Base-Base interactions energy: -1073.326 where: short stacking energy: -431.570 Base-Backbone interact. energy: -3.425 local terms energy: -472.501615 where: bonds (distance) C4'-P energy: -99.412 bonds (distance) P-C4' energy: -95.127 flat angles C4'-P-C4' energy: -98.712 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -131.229 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 905 Temperature: 1.200000 Total energy: -1477.187175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.187175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.582365 (E_RNA) where: Base-Base interactions energy: -1034.585 where: short stacking energy: -429.717 Base-Backbone interact. energy: -0.408 local terms energy: -449.589879 where: bonds (distance) C4'-P energy: -78.801 bonds (distance) P-C4' energy: -89.485 flat angles C4'-P-C4' energy: -101.386 flat angles P-C4'-P energy: -67.297 tors. eta vs tors. theta energy: -112.621 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 905 Temperature: 1.250000 Total energy: -1388.349473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.349473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.284420 (E_RNA) where: Base-Base interactions energy: -965.208 where: short stacking energy: -376.982 Base-Backbone interact. energy: -2.537 local terms energy: -423.539282 where: bonds (distance) C4'-P energy: -81.000 bonds (distance) P-C4' energy: -81.083 flat angles C4'-P-C4' energy: -102.991 flat angles P-C4'-P energy: -60.003 tors. eta vs tors. theta energy: -98.462 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 905 Temperature: 1.300000 Total energy: -1312.275269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.275269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.083054 (E_RNA) where: Base-Base interactions energy: -920.961 where: short stacking energy: -357.152 Base-Backbone interact. energy: 1.111 local terms energy: -394.233391 where: bonds (distance) C4'-P energy: -84.284 bonds (distance) P-C4' energy: -75.789 flat angles C4'-P-C4' energy: -85.613 flat angles P-C4'-P energy: -55.275 tors. eta vs tors. theta energy: -93.273 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 905 Temperature: 1.350000 Total energy: -1216.355292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.355292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.038124 (E_RNA) where: Base-Base interactions energy: -847.071 where: short stacking energy: -324.635 Base-Backbone interact. energy: -2.193 local terms energy: -384.773992 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -94.624 flat angles C4'-P-C4' energy: -95.447 flat angles P-C4'-P energy: -50.453 tors. eta vs tors. theta energy: -80.348 Dist. restrs. and SS energy: 17.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 906 Temperature: 0.900000 Total energy: -1827.795272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.795272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.144570 (E_RNA) where: Base-Base interactions energy: -1290.845 where: short stacking energy: -529.484 Base-Backbone interact. energy: 0.806 local terms energy: -547.104813 where: bonds (distance) C4'-P energy: -106.966 bonds (distance) P-C4' energy: -100.227 flat angles C4'-P-C4' energy: -120.039 flat angles P-C4'-P energy: -72.220 tors. eta vs tors. theta energy: -147.653 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 906 Temperature: 0.950000 Total energy: -1865.505696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.505696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.817371 (E_RNA) where: Base-Base interactions energy: -1302.308 where: short stacking energy: -555.221 Base-Backbone interact. energy: -2.753 local terms energy: -566.755604 where: bonds (distance) C4'-P energy: -101.974 bonds (distance) P-C4' energy: -100.323 flat angles C4'-P-C4' energy: -117.334 flat angles P-C4'-P energy: -77.788 tors. eta vs tors. theta energy: -169.337 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 906 Temperature: 1.000000 Total energy: -1801.382043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.382043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.916810 (E_RNA) where: Base-Base interactions energy: -1261.090 where: short stacking energy: -516.853 Base-Backbone interact. energy: 4.266 local terms energy: -547.092912 where: bonds (distance) C4'-P energy: -87.913 bonds (distance) P-C4' energy: -103.750 flat angles C4'-P-C4' energy: -118.404 flat angles P-C4'-P energy: -78.542 tors. eta vs tors. theta energy: -158.484 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 906 Temperature: 1.050000 Total energy: -1722.226666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.226666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.250207 (E_RNA) where: Base-Base interactions energy: -1193.551 where: short stacking energy: -510.047 Base-Backbone interact. energy: -0.242 local terms energy: -529.457992 where: bonds (distance) C4'-P energy: -86.064 bonds (distance) P-C4' energy: -99.099 flat angles C4'-P-C4' energy: -115.250 flat angles P-C4'-P energy: -70.267 tors. eta vs tors. theta energy: -158.778 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 906 Temperature: 1.100000 Total energy: -1600.086972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.086972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.536580 (E_RNA) where: Base-Base interactions energy: -1125.649 where: short stacking energy: -439.372 Base-Backbone interact. energy: -2.582 local terms energy: -474.305369 where: bonds (distance) C4'-P energy: -73.234 bonds (distance) P-C4' energy: -93.524 flat angles C4'-P-C4' energy: -110.199 flat angles P-C4'-P energy: -70.968 tors. eta vs tors. theta energy: -126.381 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 906 Temperature: 1.150000 Total energy: -1548.919792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.919792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.218713 (E_RNA) where: Base-Base interactions energy: -1062.449 where: short stacking energy: -441.495 Base-Backbone interact. energy: 0.146 local terms energy: -487.915504 where: bonds (distance) C4'-P energy: -91.121 bonds (distance) P-C4' energy: -81.452 flat angles C4'-P-C4' energy: -121.557 flat angles P-C4'-P energy: -71.026 tors. eta vs tors. theta energy: -122.759 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 906 Temperature: 1.200000 Total energy: -1503.210913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.210913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.951843 (E_RNA) where: Base-Base interactions energy: -1055.001 where: short stacking energy: -429.233 Base-Backbone interact. energy: -1.026 local terms energy: -452.924073 where: bonds (distance) C4'-P energy: -64.232 bonds (distance) P-C4' energy: -101.811 flat angles C4'-P-C4' energy: -97.123 flat angles P-C4'-P energy: -61.440 tors. eta vs tors. theta energy: -128.318 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 906 Temperature: 1.250000 Total energy: -1344.077502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.077502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.491549 (E_RNA) where: Base-Base interactions energy: -922.326 where: short stacking energy: -361.405 Base-Backbone interact. energy: 1.212 local terms energy: -426.377243 where: bonds (distance) C4'-P energy: -85.493 bonds (distance) P-C4' energy: -98.812 flat angles C4'-P-C4' energy: -82.967 flat angles P-C4'-P energy: -52.954 tors. eta vs tors. theta energy: -106.152 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 906 Temperature: 1.300000 Total energy: -1333.476073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.476073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.727663 (E_RNA) where: Base-Base interactions energy: -942.298 where: short stacking energy: -379.801 Base-Backbone interact. energy: 1.671 local terms energy: -402.100148 where: bonds (distance) C4'-P energy: -72.151 bonds (distance) P-C4' energy: -83.296 flat angles C4'-P-C4' energy: -90.404 flat angles P-C4'-P energy: -53.635 tors. eta vs tors. theta energy: -102.615 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 906 Temperature: 1.350000 Total energy: -1197.906632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.906632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.713353 (E_RNA) where: Base-Base interactions energy: -828.111 where: short stacking energy: -341.107 Base-Backbone interact. energy: 4.408 local terms energy: -395.010525 where: bonds (distance) C4'-P energy: -89.724 bonds (distance) P-C4' energy: -73.363 flat angles C4'-P-C4' energy: -103.228 flat angles P-C4'-P energy: -49.036 tors. eta vs tors. theta energy: -79.660 Dist. restrs. and SS energy: 20.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 907 Temperature: 0.900000 Total energy: -1842.075921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.075921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.645403 (E_RNA) where: Base-Base interactions energy: -1283.981 where: short stacking energy: -530.475 Base-Backbone interact. energy: 3.184 local terms energy: -570.848813 where: bonds (distance) C4'-P energy: -100.400 bonds (distance) P-C4' energy: -108.179 flat angles C4'-P-C4' energy: -116.264 flat angles P-C4'-P energy: -82.765 tors. eta vs tors. theta energy: -163.241 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 907 Temperature: 0.950000 Total energy: -1859.784187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.784187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.444016 (E_RNA) where: Base-Base interactions energy: -1297.450 where: short stacking energy: -556.136 Base-Backbone interact. energy: -0.444 local terms energy: -570.550104 where: bonds (distance) C4'-P energy: -100.259 bonds (distance) P-C4' energy: -99.402 flat angles C4'-P-C4' energy: -122.036 flat angles P-C4'-P energy: -71.544 tors. eta vs tors. theta energy: -177.309 Dist. restrs. and SS energy: 8.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 907 Temperature: 1.000000 Total energy: -1774.436703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.436703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.421991 (E_RNA) where: Base-Base interactions energy: -1207.947 where: short stacking energy: -488.732 Base-Backbone interact. energy: -0.151 local terms energy: -569.324109 where: bonds (distance) C4'-P energy: -112.145 bonds (distance) P-C4' energy: -99.101 flat angles C4'-P-C4' energy: -120.883 flat angles P-C4'-P energy: -86.320 tors. eta vs tors. theta energy: -150.875 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 907 Temperature: 1.050000 Total energy: -1710.984669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.984669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.233631 (E_RNA) where: Base-Base interactions energy: -1200.365 where: short stacking energy: -521.014 Base-Backbone interact. energy: -0.853 local terms energy: -511.015380 where: bonds (distance) C4'-P energy: -94.638 bonds (distance) P-C4' energy: -84.474 flat angles C4'-P-C4' energy: -105.299 flat angles P-C4'-P energy: -72.732 tors. eta vs tors. theta energy: -153.873 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 907 Temperature: 1.100000 Total energy: -1596.609218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.609218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.270427 (E_RNA) where: Base-Base interactions energy: -1089.793 where: short stacking energy: -453.092 Base-Backbone interact. energy: -4.610 local terms energy: -503.866839 where: bonds (distance) C4'-P energy: -85.545 bonds (distance) P-C4' energy: -105.738 flat angles C4'-P-C4' energy: -107.195 flat angles P-C4'-P energy: -73.848 tors. eta vs tors. theta energy: -131.541 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 907 Temperature: 1.150000 Total energy: -1534.982030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.982030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.895076 (E_RNA) where: Base-Base interactions energy: -1060.654 where: short stacking energy: -452.322 Base-Backbone interact. energy: -1.474 local terms energy: -479.766343 where: bonds (distance) C4'-P energy: -91.535 bonds (distance) P-C4' energy: -103.206 flat angles C4'-P-C4' energy: -97.891 flat angles P-C4'-P energy: -61.467 tors. eta vs tors. theta energy: -125.667 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 907 Temperature: 1.200000 Total energy: -1477.753032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.753032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.976460 (E_RNA) where: Base-Base interactions energy: -1000.189 where: short stacking energy: -406.423 Base-Backbone interact. energy: -0.860 local terms energy: -478.927664 where: bonds (distance) C4'-P energy: -93.364 bonds (distance) P-C4' energy: -96.676 flat angles C4'-P-C4' energy: -106.288 flat angles P-C4'-P energy: -60.684 tors. eta vs tors. theta energy: -121.915 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 907 Temperature: 1.250000 Total energy: -1364.377895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.377895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.282704 (E_RNA) where: Base-Base interactions energy: -951.302 where: short stacking energy: -370.047 Base-Backbone interact. energy: -0.639 local terms energy: -416.341790 where: bonds (distance) C4'-P energy: -86.508 bonds (distance) P-C4' energy: -92.605 flat angles C4'-P-C4' energy: -92.344 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -95.098 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 907 Temperature: 1.300000 Total energy: -1320.869245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.869245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.710117 (E_RNA) where: Base-Base interactions energy: -917.786 where: short stacking energy: -369.721 Base-Backbone interact. energy: -2.221 local terms energy: -403.702623 where: bonds (distance) C4'-P energy: -79.480 bonds (distance) P-C4' energy: -70.502 flat angles C4'-P-C4' energy: -98.036 flat angles P-C4'-P energy: -66.293 tors. eta vs tors. theta energy: -89.391 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 907 Temperature: 1.350000 Total energy: -1229.516531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.516531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.582297 (E_RNA) where: Base-Base interactions energy: -856.424 where: short stacking energy: -323.854 Base-Backbone interact. energy: 0.967 local terms energy: -389.125639 where: bonds (distance) C4'-P energy: -76.337 bonds (distance) P-C4' energy: -79.635 flat angles C4'-P-C4' energy: -95.615 flat angles P-C4'-P energy: -51.912 tors. eta vs tors. theta energy: -85.627 Dist. restrs. and SS energy: 15.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 908 Temperature: 0.900000 Total energy: -1840.328784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.328784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.782204 (E_RNA) where: Base-Base interactions energy: -1291.351 where: short stacking energy: -513.394 Base-Backbone interact. energy: 2.923 local terms energy: -559.354126 where: bonds (distance) C4'-P energy: -92.657 bonds (distance) P-C4' energy: -114.086 flat angles C4'-P-C4' energy: -116.056 flat angles P-C4'-P energy: -79.210 tors. eta vs tors. theta energy: -157.346 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 908 Temperature: 0.950000 Total energy: -1886.636928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.636928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.021241 (E_RNA) where: Base-Base interactions energy: -1326.736 where: short stacking energy: -570.411 Base-Backbone interact. energy: 0.610 local terms energy: -567.894681 where: bonds (distance) C4'-P energy: -100.880 bonds (distance) P-C4' energy: -100.739 flat angles C4'-P-C4' energy: -109.001 flat angles P-C4'-P energy: -80.050 tors. eta vs tors. theta energy: -177.223 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 908 Temperature: 1.000000 Total energy: -1780.817736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.817736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.726854 (E_RNA) where: Base-Base interactions energy: -1251.876 where: short stacking energy: -522.521 Base-Backbone interact. energy: -4.292 local terms energy: -526.558588 where: bonds (distance) C4'-P energy: -99.735 bonds (distance) P-C4' energy: -100.122 flat angles C4'-P-C4' energy: -97.947 flat angles P-C4'-P energy: -80.430 tors. eta vs tors. theta energy: -148.324 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 908 Temperature: 1.050000 Total energy: -1717.172750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.172750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.531696 (E_RNA) where: Base-Base interactions energy: -1175.958 where: short stacking energy: -516.808 Base-Backbone interact. energy: -3.055 local terms energy: -540.518726 where: bonds (distance) C4'-P energy: -104.113 bonds (distance) P-C4' energy: -91.488 flat angles C4'-P-C4' energy: -116.589 flat angles P-C4'-P energy: -75.793 tors. eta vs tors. theta energy: -152.535 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 908 Temperature: 1.100000 Total energy: -1599.395043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.395043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.114897 (E_RNA) where: Base-Base interactions energy: -1098.961 where: short stacking energy: -439.856 Base-Backbone interact. energy: -1.644 local terms energy: -500.510366 where: bonds (distance) C4'-P energy: -99.235 bonds (distance) P-C4' energy: -89.145 flat angles C4'-P-C4' energy: -105.644 flat angles P-C4'-P energy: -73.685 tors. eta vs tors. theta energy: -132.801 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 908 Temperature: 1.150000 Total energy: -1540.752961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.752961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.339786 (E_RNA) where: Base-Base interactions energy: -1064.405 where: short stacking energy: -444.825 Base-Backbone interact. energy: -0.763 local terms energy: -485.172033 where: bonds (distance) C4'-P energy: -84.247 bonds (distance) P-C4' energy: -95.680 flat angles C4'-P-C4' energy: -101.588 flat angles P-C4'-P energy: -75.800 tors. eta vs tors. theta energy: -127.857 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 908 Temperature: 1.200000 Total energy: -1484.128644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.128644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.954766 (E_RNA) where: Base-Base interactions energy: -1027.335 where: short stacking energy: -429.543 Base-Backbone interact. energy: -0.131 local terms energy: -458.488833 where: bonds (distance) C4'-P energy: -78.303 bonds (distance) P-C4' energy: -91.677 flat angles C4'-P-C4' energy: -96.350 flat angles P-C4'-P energy: -76.716 tors. eta vs tors. theta energy: -115.443 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 908 Temperature: 1.250000 Total energy: -1336.249796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.249796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.223244 (E_RNA) where: Base-Base interactions energy: -922.354 where: short stacking energy: -383.810 Base-Backbone interact. energy: -2.626 local terms energy: -417.242933 where: bonds (distance) C4'-P energy: -90.854 bonds (distance) P-C4' energy: -82.278 flat angles C4'-P-C4' energy: -88.714 flat angles P-C4'-P energy: -67.670 tors. eta vs tors. theta energy: -87.727 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 908 Temperature: 1.300000 Total energy: -1322.144856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.144856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.766618 (E_RNA) where: Base-Base interactions energy: -929.469 where: short stacking energy: -366.851 Base-Backbone interact. energy: 8.619 local terms energy: -403.916469 where: bonds (distance) C4'-P energy: -85.190 bonds (distance) P-C4' energy: -92.131 flat angles C4'-P-C4' energy: -100.692 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -76.889 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 908 Temperature: 1.350000 Total energy: -1225.748966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.748966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.506111 (E_RNA) where: Base-Base interactions energy: -858.681 where: short stacking energy: -302.673 Base-Backbone interact. energy: 1.339 local terms energy: -370.164018 where: bonds (distance) C4'-P energy: -84.223 bonds (distance) P-C4' energy: -75.934 flat angles C4'-P-C4' energy: -90.894 flat angles P-C4'-P energy: -56.979 tors. eta vs tors. theta energy: -62.134 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 909 Temperature: 0.900000 Total energy: -1839.495925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.495925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.126085 (E_RNA) where: Base-Base interactions energy: -1282.404 where: short stacking energy: -527.671 Base-Backbone interact. energy: -2.583 local terms energy: -564.138860 where: bonds (distance) C4'-P energy: -100.448 bonds (distance) P-C4' energy: -106.719 flat angles C4'-P-C4' energy: -118.510 flat angles P-C4'-P energy: -81.084 tors. eta vs tors. theta energy: -157.378 Dist. restrs. and SS energy: 9.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 909 Temperature: 0.950000 Total energy: -1876.238985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.238985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.953892 (E_RNA) where: Base-Base interactions energy: -1310.248 where: short stacking energy: -580.314 Base-Backbone interact. energy: -1.210 local terms energy: -572.495811 where: bonds (distance) C4'-P energy: -94.648 bonds (distance) P-C4' energy: -95.554 flat angles C4'-P-C4' energy: -124.884 flat angles P-C4'-P energy: -74.475 tors. eta vs tors. theta energy: -182.936 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 909 Temperature: 1.000000 Total energy: -1765.361760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.361760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.643912 (E_RNA) where: Base-Base interactions energy: -1219.334 where: short stacking energy: -509.302 Base-Backbone interact. energy: -1.827 local terms energy: -546.483407 where: bonds (distance) C4'-P energy: -98.969 bonds (distance) P-C4' energy: -97.543 flat angles C4'-P-C4' energy: -124.626 flat angles P-C4'-P energy: -78.009 tors. eta vs tors. theta energy: -147.335 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 909 Temperature: 1.050000 Total energy: -1716.977805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.977805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.896261 (E_RNA) where: Base-Base interactions energy: -1172.221 where: short stacking energy: -525.167 Base-Backbone interact. energy: 0.204 local terms energy: -545.879283 where: bonds (distance) C4'-P energy: -102.606 bonds (distance) P-C4' energy: -96.290 flat angles C4'-P-C4' energy: -114.695 flat angles P-C4'-P energy: -80.969 tors. eta vs tors. theta energy: -151.320 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 909 Temperature: 1.100000 Total energy: -1634.376958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.376958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.511578 (E_RNA) where: Base-Base interactions energy: -1123.493 where: short stacking energy: -457.336 Base-Backbone interact. energy: 0.705 local terms energy: -512.723830 where: bonds (distance) C4'-P energy: -109.716 bonds (distance) P-C4' energy: -98.931 flat angles C4'-P-C4' energy: -105.647 flat angles P-C4'-P energy: -69.657 tors. eta vs tors. theta energy: -128.772 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 909 Temperature: 1.150000 Total energy: -1499.395188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.395188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.823649 (E_RNA) where: Base-Base interactions energy: -1044.362 where: short stacking energy: -433.916 Base-Backbone interact. energy: -1.109 local terms energy: -455.352931 where: bonds (distance) C4'-P energy: -80.283 bonds (distance) P-C4' energy: -91.253 flat angles C4'-P-C4' energy: -105.636 flat angles P-C4'-P energy: -65.543 tors. eta vs tors. theta energy: -112.638 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 909 Temperature: 1.200000 Total energy: -1478.800021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.800021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.470324 (E_RNA) where: Base-Base interactions energy: -1059.812 where: short stacking energy: -433.846 Base-Backbone interact. energy: -0.836 local terms energy: -422.822824 where: bonds (distance) C4'-P energy: -76.672 bonds (distance) P-C4' energy: -82.458 flat angles C4'-P-C4' energy: -93.625 flat angles P-C4'-P energy: -59.349 tors. eta vs tors. theta energy: -110.719 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 909 Temperature: 1.250000 Total energy: -1375.352434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.352434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.388078 (E_RNA) where: Base-Base interactions energy: -990.941 where: short stacking energy: -384.529 Base-Backbone interact. energy: -0.785 local terms energy: -385.661903 where: bonds (distance) C4'-P energy: -65.582 bonds (distance) P-C4' energy: -61.848 flat angles C4'-P-C4' energy: -87.876 flat angles P-C4'-P energy: -59.791 tors. eta vs tors. theta energy: -110.564 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 909 Temperature: 1.300000 Total energy: -1284.726820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.726820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.913426 (E_RNA) where: Base-Base interactions energy: -907.457 where: short stacking energy: -360.334 Base-Backbone interact. energy: 2.517 local terms energy: -382.972788 where: bonds (distance) C4'-P energy: -67.973 bonds (distance) P-C4' energy: -90.927 flat angles C4'-P-C4' energy: -81.855 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -91.904 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 909 Temperature: 1.350000 Total energy: -1271.006277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.006277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.783686 (E_RNA) where: Base-Base interactions energy: -905.802 where: short stacking energy: -358.547 Base-Backbone interact. energy: 0.049 local terms energy: -370.030698 where: bonds (distance) C4'-P energy: -67.943 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -87.202 flat angles P-C4'-P energy: -58.728 tors. eta vs tors. theta energy: -83.532 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 910 Temperature: 0.900000 Total energy: -1851.685355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.685355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.190383 (E_RNA) where: Base-Base interactions energy: -1280.692 where: short stacking energy: -527.498 Base-Backbone interact. energy: -2.140 local terms energy: -577.358580 where: bonds (distance) C4'-P energy: -111.779 bonds (distance) P-C4' energy: -110.539 flat angles C4'-P-C4' energy: -119.293 flat angles P-C4'-P energy: -77.968 tors. eta vs tors. theta energy: -157.780 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 910 Temperature: 0.950000 Total energy: -1874.843802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.843802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.038311 (E_RNA) where: Base-Base interactions energy: -1317.650 where: short stacking energy: -554.162 Base-Backbone interact. energy: 4.169 local terms energy: -569.556593 where: bonds (distance) C4'-P energy: -105.356 bonds (distance) P-C4' energy: -98.479 flat angles C4'-P-C4' energy: -113.171 flat angles P-C4'-P energy: -84.453 tors. eta vs tors. theta energy: -168.098 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 910 Temperature: 1.000000 Total energy: -1740.121270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.121270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.355936 (E_RNA) where: Base-Base interactions energy: -1220.916 where: short stacking energy: -508.467 Base-Backbone interact. energy: -2.229 local terms energy: -518.211253 where: bonds (distance) C4'-P energy: -83.925 bonds (distance) P-C4' energy: -89.567 flat angles C4'-P-C4' energy: -117.786 flat angles P-C4'-P energy: -74.228 tors. eta vs tors. theta energy: -152.705 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 910 Temperature: 1.050000 Total energy: -1681.532180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.532180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.473617 (E_RNA) where: Base-Base interactions energy: -1181.747 where: short stacking energy: -501.759 Base-Backbone interact. energy: -0.758 local terms energy: -500.968363 where: bonds (distance) C4'-P energy: -76.430 bonds (distance) P-C4' energy: -110.073 flat angles C4'-P-C4' energy: -106.972 flat angles P-C4'-P energy: -63.303 tors. eta vs tors. theta energy: -144.190 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 910 Temperature: 1.100000 Total energy: -1638.626963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.626963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.910349 (E_RNA) where: Base-Base interactions energy: -1144.579 where: short stacking energy: -474.107 Base-Backbone interact. energy: -1.784 local terms energy: -493.547769 where: bonds (distance) C4'-P energy: -93.904 bonds (distance) P-C4' energy: -81.371 flat angles C4'-P-C4' energy: -112.245 flat angles P-C4'-P energy: -71.257 tors. eta vs tors. theta energy: -134.771 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 910 Temperature: 1.150000 Total energy: -1523.261109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.261109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.847635 (E_RNA) where: Base-Base interactions energy: -1048.872 where: short stacking energy: -436.617 Base-Backbone interact. energy: -2.069 local terms energy: -480.906923 where: bonds (distance) C4'-P energy: -95.594 bonds (distance) P-C4' energy: -102.014 flat angles C4'-P-C4' energy: -111.642 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -123.440 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 910 Temperature: 1.200000 Total energy: -1442.640457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.640457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.868978 (E_RNA) where: Base-Base interactions energy: -1030.879 where: short stacking energy: -407.631 Base-Backbone interact. energy: 1.503 local terms energy: -416.493295 where: bonds (distance) C4'-P energy: -72.091 bonds (distance) P-C4' energy: -102.122 flat angles C4'-P-C4' energy: -96.032 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -102.602 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 910 Temperature: 1.250000 Total energy: -1434.338772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.338772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.498036 (E_RNA) where: Base-Base interactions energy: -984.828 where: short stacking energy: -402.799 Base-Backbone interact. energy: -3.685 local terms energy: -454.985000 where: bonds (distance) C4'-P energy: -95.668 bonds (distance) P-C4' energy: -84.017 flat angles C4'-P-C4' energy: -101.926 flat angles P-C4'-P energy: -58.716 tors. eta vs tors. theta energy: -114.659 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 910 Temperature: 1.300000 Total energy: -1328.768847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.768847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.152918 (E_RNA) where: Base-Base interactions energy: -942.320 where: short stacking energy: -355.182 Base-Backbone interact. energy: -0.258 local terms energy: -389.574835 where: bonds (distance) C4'-P energy: -72.049 bonds (distance) P-C4' energy: -80.524 flat angles C4'-P-C4' energy: -74.054 flat angles P-C4'-P energy: -82.573 tors. eta vs tors. theta energy: -80.375 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 910 Temperature: 1.350000 Total energy: -1206.147317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.147317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.948988 (E_RNA) where: Base-Base interactions energy: -845.004 where: short stacking energy: -329.235 Base-Backbone interact. energy: 3.524 local terms energy: -377.468385 where: bonds (distance) C4'-P energy: -84.589 bonds (distance) P-C4' energy: -87.913 flat angles C4'-P-C4' energy: -82.018 flat angles P-C4'-P energy: -52.032 tors. eta vs tors. theta energy: -70.917 Dist. restrs. and SS energy: 12.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 911 Temperature: 0.900000 Total energy: -1852.167995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.167995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.302856 (E_RNA) where: Base-Base interactions energy: -1287.303 where: short stacking energy: -543.368 Base-Backbone interact. energy: 1.124 local terms energy: -572.124749 where: bonds (distance) C4'-P energy: -103.258 bonds (distance) P-C4' energy: -111.318 flat angles C4'-P-C4' energy: -116.017 flat angles P-C4'-P energy: -79.740 tors. eta vs tors. theta energy: -161.792 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 911 Temperature: 0.950000 Total energy: -1864.587369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.587369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.388803 (E_RNA) where: Base-Base interactions energy: -1308.536 where: short stacking energy: -556.427 Base-Backbone interact. energy: -0.574 local terms energy: -562.279050 where: bonds (distance) C4'-P energy: -99.723 bonds (distance) P-C4' energy: -96.977 flat angles C4'-P-C4' energy: -118.380 flat angles P-C4'-P energy: -77.866 tors. eta vs tors. theta energy: -169.333 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 911 Temperature: 1.000000 Total energy: -1764.860697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.860697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.427903 (E_RNA) where: Base-Base interactions energy: -1248.926 where: short stacking energy: -520.444 Base-Backbone interact. energy: -0.954 local terms energy: -516.548602 where: bonds (distance) C4'-P energy: -91.264 bonds (distance) P-C4' energy: -102.101 flat angles C4'-P-C4' energy: -108.377 flat angles P-C4'-P energy: -69.787 tors. eta vs tors. theta energy: -145.019 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 911 Temperature: 1.050000 Total energy: -1650.834608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.834608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.009348 (E_RNA) where: Base-Base interactions energy: -1149.467 where: short stacking energy: -492.251 Base-Backbone interact. energy: -1.312 local terms energy: -501.229813 where: bonds (distance) C4'-P energy: -76.787 bonds (distance) P-C4' energy: -89.689 flat angles C4'-P-C4' energy: -113.905 flat angles P-C4'-P energy: -78.185 tors. eta vs tors. theta energy: -142.664 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 911 Temperature: 1.100000 Total energy: -1632.853917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.853917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.766372 (E_RNA) where: Base-Base interactions energy: -1156.144 where: short stacking energy: -461.756 Base-Backbone interact. energy: 2.021 local terms energy: -479.642764 where: bonds (distance) C4'-P energy: -83.003 bonds (distance) P-C4' energy: -80.828 flat angles C4'-P-C4' energy: -103.119 flat angles P-C4'-P energy: -74.068 tors. eta vs tors. theta energy: -138.625 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 911 Temperature: 1.150000 Total energy: -1555.164958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.164958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.521090 (E_RNA) where: Base-Base interactions energy: -1091.701 where: short stacking energy: -440.721 Base-Backbone interact. energy: -2.471 local terms energy: -463.348379 where: bonds (distance) C4'-P energy: -84.383 bonds (distance) P-C4' energy: -99.833 flat angles C4'-P-C4' energy: -97.266 flat angles P-C4'-P energy: -57.821 tors. eta vs tors. theta energy: -124.044 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 911 Temperature: 1.200000 Total energy: -1412.772389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.772389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.600759 (E_RNA) where: Base-Base interactions energy: -963.369 where: short stacking energy: -384.774 Base-Backbone interact. energy: -2.908 local terms energy: -451.323253 where: bonds (distance) C4'-P energy: -87.527 bonds (distance) P-C4' energy: -87.386 flat angles C4'-P-C4' energy: -104.065 flat angles P-C4'-P energy: -64.375 tors. eta vs tors. theta energy: -107.970 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 911 Temperature: 1.250000 Total energy: -1420.754248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.754248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.087735 (E_RNA) where: Base-Base interactions energy: -988.324 where: short stacking energy: -404.677 Base-Backbone interact. energy: -2.340 local terms energy: -439.423720 where: bonds (distance) C4'-P energy: -82.394 bonds (distance) P-C4' energy: -84.599 flat angles C4'-P-C4' energy: -97.896 flat angles P-C4'-P energy: -62.217 tors. eta vs tors. theta energy: -112.317 Dist. restrs. and SS energy: 9.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 911 Temperature: 1.300000 Total energy: -1324.902993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.902993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.703803 (E_RNA) where: Base-Base interactions energy: -899.101 where: short stacking energy: -359.698 Base-Backbone interact. energy: -4.683 local terms energy: -422.919739 where: bonds (distance) C4'-P energy: -79.487 bonds (distance) P-C4' energy: -96.801 flat angles C4'-P-C4' energy: -114.361 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -85.982 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 911 Temperature: 1.350000 Total energy: -1166.380676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.380676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.371559 (E_RNA) where: Base-Base interactions energy: -802.996 where: short stacking energy: -337.595 Base-Backbone interact. energy: -2.173 local terms energy: -369.203059 where: bonds (distance) C4'-P energy: -86.716 bonds (distance) P-C4' energy: -75.305 flat angles C4'-P-C4' energy: -84.818 flat angles P-C4'-P energy: -50.644 tors. eta vs tors. theta energy: -71.720 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 912 Temperature: 0.900000 Total energy: -1896.052941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.052941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.282417 (E_RNA) where: Base-Base interactions energy: -1336.752 where: short stacking energy: -578.457 Base-Backbone interact. energy: -1.795 local terms energy: -565.735233 where: bonds (distance) C4'-P energy: -95.589 bonds (distance) P-C4' energy: -94.958 flat angles C4'-P-C4' energy: -117.894 flat angles P-C4'-P energy: -87.983 tors. eta vs tors. theta energy: -169.311 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 912 Temperature: 0.950000 Total energy: -1827.712444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.712444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.958222 (E_RNA) where: Base-Base interactions energy: -1274.678 where: short stacking energy: -532.431 Base-Backbone interact. energy: -1.731 local terms energy: -559.549583 where: bonds (distance) C4'-P energy: -104.894 bonds (distance) P-C4' energy: -100.453 flat angles C4'-P-C4' energy: -117.907 flat angles P-C4'-P energy: -79.390 tors. eta vs tors. theta energy: -156.906 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 912 Temperature: 1.000000 Total energy: -1798.213630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.213630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.896387 (E_RNA) where: Base-Base interactions energy: -1271.630 where: short stacking energy: -528.507 Base-Backbone interact. energy: -1.330 local terms energy: -526.936441 where: bonds (distance) C4'-P energy: -102.232 bonds (distance) P-C4' energy: -91.586 flat angles C4'-P-C4' energy: -108.961 flat angles P-C4'-P energy: -68.580 tors. eta vs tors. theta energy: -155.577 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 912 Temperature: 1.050000 Total energy: -1685.022917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.022917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.260644 (E_RNA) where: Base-Base interactions energy: -1144.235 where: short stacking energy: -491.569 Base-Backbone interact. energy: -3.689 local terms energy: -539.337064 where: bonds (distance) C4'-P energy: -98.194 bonds (distance) P-C4' energy: -99.985 flat angles C4'-P-C4' energy: -112.450 flat angles P-C4'-P energy: -77.353 tors. eta vs tors. theta energy: -151.356 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 912 Temperature: 1.100000 Total energy: -1605.904236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.904236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.744002 (E_RNA) where: Base-Base interactions energy: -1136.215 where: short stacking energy: -471.243 Base-Backbone interact. energy: -1.121 local terms energy: -470.408403 where: bonds (distance) C4'-P energy: -75.682 bonds (distance) P-C4' energy: -95.061 flat angles C4'-P-C4' energy: -102.497 flat angles P-C4'-P energy: -63.273 tors. eta vs tors. theta energy: -133.895 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 912 Temperature: 1.150000 Total energy: -1520.244199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.244199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.210700 (E_RNA) where: Base-Base interactions energy: -1054.554 where: short stacking energy: -428.449 Base-Backbone interact. energy: 0.371 local terms energy: -468.027673 where: bonds (distance) C4'-P energy: -94.946 bonds (distance) P-C4' energy: -89.563 flat angles C4'-P-C4' energy: -101.582 flat angles P-C4'-P energy: -68.494 tors. eta vs tors. theta energy: -113.443 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 912 Temperature: 1.200000 Total energy: -1462.147169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.147169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.006437 (E_RNA) where: Base-Base interactions energy: -1015.166 where: short stacking energy: -405.654 Base-Backbone interact. energy: -3.300 local terms energy: -451.540541 where: bonds (distance) C4'-P energy: -66.560 bonds (distance) P-C4' energy: -106.350 flat angles C4'-P-C4' energy: -92.150 flat angles P-C4'-P energy: -67.530 tors. eta vs tors. theta energy: -118.950 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 912 Temperature: 1.250000 Total energy: -1369.292778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.292778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.680480 (E_RNA) where: Base-Base interactions energy: -968.913 where: short stacking energy: -375.610 Base-Backbone interact. energy: 0.760 local terms energy: -405.527903 where: bonds (distance) C4'-P energy: -84.500 bonds (distance) P-C4' energy: -91.294 flat angles C4'-P-C4' energy: -96.337 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -92.229 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 912 Temperature: 1.300000 Total energy: -1250.591784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.591784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.894356 (E_RNA) where: Base-Base interactions energy: -863.409 where: short stacking energy: -363.031 Base-Backbone interact. energy: 1.748 local terms energy: -394.233389 where: bonds (distance) C4'-P energy: -83.871 bonds (distance) P-C4' energy: -75.531 flat angles C4'-P-C4' energy: -91.709 flat angles P-C4'-P energy: -43.946 tors. eta vs tors. theta energy: -99.176 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 912 Temperature: 1.350000 Total energy: -1243.887767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.887767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.828881 (E_RNA) where: Base-Base interactions energy: -890.607 where: short stacking energy: -349.061 Base-Backbone interact. energy: 2.071 local terms energy: -372.293342 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -94.290 flat angles C4'-P-C4' energy: -88.702 flat angles P-C4'-P energy: -48.785 tors. eta vs tors. theta energy: -84.760 Dist. restrs. and SS energy: 16.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 913 Temperature: 0.900000 Total energy: -1909.849509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.849509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.923954 (E_RNA) where: Base-Base interactions energy: -1340.616 where: short stacking energy: -573.493 Base-Backbone interact. energy: 3.157 local terms energy: -578.465154 where: bonds (distance) C4'-P energy: -91.684 bonds (distance) P-C4' energy: -108.010 flat angles C4'-P-C4' energy: -122.402 flat angles P-C4'-P energy: -85.422 tors. eta vs tors. theta energy: -170.947 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 913 Temperature: 0.950000 Total energy: -1834.239773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.239773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.179973 (E_RNA) where: Base-Base interactions energy: -1280.064 where: short stacking energy: -498.583 Base-Backbone interact. energy: -1.000 local terms energy: -559.116570 where: bonds (distance) C4'-P energy: -110.531 bonds (distance) P-C4' energy: -115.587 flat angles C4'-P-C4' energy: -107.096 flat angles P-C4'-P energy: -75.667 tors. eta vs tors. theta energy: -150.236 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 913 Temperature: 1.000000 Total energy: -1780.814375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.814375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.004060 (E_RNA) where: Base-Base interactions energy: -1255.525 where: short stacking energy: -502.384 Base-Backbone interact. energy: -3.233 local terms energy: -523.245239 where: bonds (distance) C4'-P energy: -96.441 bonds (distance) P-C4' energy: -90.825 flat angles C4'-P-C4' energy: -113.059 flat angles P-C4'-P energy: -64.857 tors. eta vs tors. theta energy: -158.062 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 913 Temperature: 1.050000 Total energy: -1689.614704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.614704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.207024 (E_RNA) where: Base-Base interactions energy: -1169.344 where: short stacking energy: -475.994 Base-Backbone interact. energy: -1.900 local terms energy: -520.962850 where: bonds (distance) C4'-P energy: -86.591 bonds (distance) P-C4' energy: -94.458 flat angles C4'-P-C4' energy: -115.004 flat angles P-C4'-P energy: -83.391 tors. eta vs tors. theta energy: -141.520 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 913 Temperature: 1.100000 Total energy: -1591.232735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.232735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.131878 (E_RNA) where: Base-Base interactions energy: -1099.424 where: short stacking energy: -456.413 Base-Backbone interact. energy: -3.362 local terms energy: -490.345910 where: bonds (distance) C4'-P energy: -86.894 bonds (distance) P-C4' energy: -103.694 flat angles C4'-P-C4' energy: -104.942 flat angles P-C4'-P energy: -60.706 tors. eta vs tors. theta energy: -134.109 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 913 Temperature: 1.150000 Total energy: -1500.558420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.558420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.229705 (E_RNA) where: Base-Base interactions energy: -1032.819 where: short stacking energy: -434.386 Base-Backbone interact. energy: -3.961 local terms energy: -469.450441 where: bonds (distance) C4'-P energy: -90.678 bonds (distance) P-C4' energy: -85.930 flat angles C4'-P-C4' energy: -97.605 flat angles P-C4'-P energy: -75.662 tors. eta vs tors. theta energy: -119.575 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 913 Temperature: 1.200000 Total energy: -1466.460405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.460405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.195430 (E_RNA) where: Base-Base interactions energy: -1013.316 where: short stacking energy: -399.707 Base-Backbone interact. energy: -0.025 local terms energy: -456.854527 where: bonds (distance) C4'-P energy: -96.721 bonds (distance) P-C4' energy: -83.459 flat angles C4'-P-C4' energy: -100.201 flat angles P-C4'-P energy: -67.747 tors. eta vs tors. theta energy: -108.726 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 913 Temperature: 1.250000 Total energy: -1390.784682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.784682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.269072 (E_RNA) where: Base-Base interactions energy: -956.171 where: short stacking energy: -394.677 Base-Backbone interact. energy: 1.487 local terms energy: -439.584693 where: bonds (distance) C4'-P energy: -92.204 bonds (distance) P-C4' energy: -80.009 flat angles C4'-P-C4' energy: -96.390 flat angles P-C4'-P energy: -58.953 tors. eta vs tors. theta energy: -112.029 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 913 Temperature: 1.300000 Total energy: -1246.362083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.362083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.558582 (E_RNA) where: Base-Base interactions energy: -882.658 where: short stacking energy: -344.501 Base-Backbone interact. energy: 1.830 local terms energy: -371.730567 where: bonds (distance) C4'-P energy: -67.820 bonds (distance) P-C4' energy: -85.188 flat angles C4'-P-C4' energy: -78.694 flat angles P-C4'-P energy: -45.328 tors. eta vs tors. theta energy: -94.700 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 913 Temperature: 1.350000 Total energy: -1252.783942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.783942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.178322 (E_RNA) where: Base-Base interactions energy: -878.568 where: short stacking energy: -354.548 Base-Backbone interact. energy: 3.879 local terms energy: -387.490086 where: bonds (distance) C4'-P energy: -75.575 bonds (distance) P-C4' energy: -94.130 flat angles C4'-P-C4' energy: -69.702 flat angles P-C4'-P energy: -61.218 tors. eta vs tors. theta energy: -86.864 Dist. restrs. and SS energy: 9.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 914 Temperature: 0.900000 Total energy: -1916.553196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.553196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.096966 (E_RNA) where: Base-Base interactions energy: -1333.666 where: short stacking energy: -586.058 Base-Backbone interact. energy: 2.619 local terms energy: -592.050531 where: bonds (distance) C4'-P energy: -94.575 bonds (distance) P-C4' energy: -109.032 flat angles C4'-P-C4' energy: -118.024 flat angles P-C4'-P energy: -91.840 tors. eta vs tors. theta energy: -178.580 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 914 Temperature: 0.950000 Total energy: -1811.241002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.241002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.315806 (E_RNA) where: Base-Base interactions energy: -1273.580 where: short stacking energy: -520.851 Base-Backbone interact. energy: -3.252 local terms energy: -542.483631 where: bonds (distance) C4'-P energy: -102.146 bonds (distance) P-C4' energy: -106.954 flat angles C4'-P-C4' energy: -116.133 flat angles P-C4'-P energy: -67.013 tors. eta vs tors. theta energy: -150.238 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 914 Temperature: 1.000000 Total energy: -1795.135688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.135688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.506139 (E_RNA) where: Base-Base interactions energy: -1254.691 where: short stacking energy: -518.395 Base-Backbone interact. energy: -2.918 local terms energy: -538.897162 where: bonds (distance) C4'-P energy: -101.518 bonds (distance) P-C4' energy: -92.077 flat angles C4'-P-C4' energy: -117.733 flat angles P-C4'-P energy: -75.477 tors. eta vs tors. theta energy: -152.091 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 914 Temperature: 1.050000 Total energy: -1709.333134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.333134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.496860 (E_RNA) where: Base-Base interactions energy: -1169.120 where: short stacking energy: -488.155 Base-Backbone interact. energy: -0.941 local terms energy: -541.436191 where: bonds (distance) C4'-P energy: -99.539 bonds (distance) P-C4' energy: -101.971 flat angles C4'-P-C4' energy: -113.442 flat angles P-C4'-P energy: -81.785 tors. eta vs tors. theta energy: -144.698 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 914 Temperature: 1.100000 Total energy: -1606.600798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.600798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.601762 (E_RNA) where: Base-Base interactions energy: -1123.905 where: short stacking energy: -454.572 Base-Backbone interact. energy: -2.301 local terms energy: -482.396155 where: bonds (distance) C4'-P energy: -87.403 bonds (distance) P-C4' energy: -106.816 flat angles C4'-P-C4' energy: -100.227 flat angles P-C4'-P energy: -70.883 tors. eta vs tors. theta energy: -117.068 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 914 Temperature: 1.150000 Total energy: -1491.038053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.038053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.107309 (E_RNA) where: Base-Base interactions energy: -1029.118 where: short stacking energy: -444.712 Base-Backbone interact. energy: -2.357 local terms energy: -465.631955 where: bonds (distance) C4'-P energy: -78.102 bonds (distance) P-C4' energy: -84.941 flat angles C4'-P-C4' energy: -103.171 flat angles P-C4'-P energy: -69.187 tors. eta vs tors. theta energy: -130.231 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 914 Temperature: 1.200000 Total energy: -1488.370074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.370074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.515532 (E_RNA) where: Base-Base interactions energy: -1031.240 where: short stacking energy: -417.389 Base-Backbone interact. energy: 0.272 local terms energy: -459.547352 where: bonds (distance) C4'-P energy: -86.036 bonds (distance) P-C4' energy: -90.821 flat angles C4'-P-C4' energy: -100.946 flat angles P-C4'-P energy: -64.318 tors. eta vs tors. theta energy: -117.427 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 914 Temperature: 1.250000 Total energy: -1340.389364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.389364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.979618 (E_RNA) where: Base-Base interactions energy: -927.890 where: short stacking energy: -357.602 Base-Backbone interact. energy: 2.019 local terms energy: -419.108784 where: bonds (distance) C4'-P energy: -72.444 bonds (distance) P-C4' energy: -108.746 flat angles C4'-P-C4' energy: -87.415 flat angles P-C4'-P energy: -50.849 tors. eta vs tors. theta energy: -99.654 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 914 Temperature: 1.300000 Total energy: -1324.735882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.735882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.941224 (E_RNA) where: Base-Base interactions energy: -922.091 where: short stacking energy: -349.019 Base-Backbone interact. energy: -0.103 local terms energy: -404.746993 where: bonds (distance) C4'-P energy: -78.527 bonds (distance) P-C4' energy: -99.645 flat angles C4'-P-C4' energy: -101.755 flat angles P-C4'-P energy: -51.662 tors. eta vs tors. theta energy: -73.158 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 914 Temperature: 1.350000 Total energy: -1224.928355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.928355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.037596 (E_RNA) where: Base-Base interactions energy: -855.336 where: short stacking energy: -346.576 Base-Backbone interact. energy: 6.480 local terms energy: -380.181335 where: bonds (distance) C4'-P energy: -84.269 bonds (distance) P-C4' energy: -70.178 flat angles C4'-P-C4' energy: -93.696 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -82.941 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 915 Temperature: 0.900000 Total energy: -1905.880185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.880185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.404120 (E_RNA) where: Base-Base interactions energy: -1335.623 where: short stacking energy: -571.456 Base-Backbone interact. energy: -1.825 local terms energy: -574.956659 where: bonds (distance) C4'-P energy: -98.349 bonds (distance) P-C4' energy: -119.166 flat angles C4'-P-C4' energy: -101.415 flat angles P-C4'-P energy: -83.274 tors. eta vs tors. theta energy: -172.753 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 915 Temperature: 0.950000 Total energy: -1818.190796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.190796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.700152 (E_RNA) where: Base-Base interactions energy: -1269.745 where: short stacking energy: -532.162 Base-Backbone interact. energy: -1.627 local terms energy: -555.328355 where: bonds (distance) C4'-P energy: -100.532 bonds (distance) P-C4' energy: -106.944 flat angles C4'-P-C4' energy: -114.482 flat angles P-C4'-P energy: -73.046 tors. eta vs tors. theta energy: -160.325 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 915 Temperature: 1.000000 Total energy: -1788.494172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.494172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.763128 (E_RNA) where: Base-Base interactions energy: -1262.133 where: short stacking energy: -534.001 Base-Backbone interact. energy: -0.631 local terms energy: -527.999076 where: bonds (distance) C4'-P energy: -80.871 bonds (distance) P-C4' energy: -89.949 flat angles C4'-P-C4' energy: -118.992 flat angles P-C4'-P energy: -79.618 tors. eta vs tors. theta energy: -158.570 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 915 Temperature: 1.050000 Total energy: -1688.725478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.725478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.030442 (E_RNA) where: Base-Base interactions energy: -1188.171 where: short stacking energy: -515.507 Base-Backbone interact. energy: 2.424 local terms energy: -505.283720 where: bonds (distance) C4'-P energy: -96.871 bonds (distance) P-C4' energy: -80.361 flat angles C4'-P-C4' energy: -112.128 flat angles P-C4'-P energy: -66.014 tors. eta vs tors. theta energy: -149.909 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 915 Temperature: 1.100000 Total energy: -1572.698236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.698236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.367151 (E_RNA) where: Base-Base interactions energy: -1104.156 where: short stacking energy: -459.602 Base-Backbone interact. energy: 1.453 local terms energy: -473.664442 where: bonds (distance) C4'-P energy: -84.452 bonds (distance) P-C4' energy: -99.181 flat angles C4'-P-C4' energy: -99.806 flat angles P-C4'-P energy: -60.580 tors. eta vs tors. theta energy: -129.646 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 915 Temperature: 1.150000 Total energy: -1532.345975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.345975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.725459 (E_RNA) where: Base-Base interactions energy: -1085.755 where: short stacking energy: -455.226 Base-Backbone interact. energy: -3.891 local terms energy: -450.079083 where: bonds (distance) C4'-P energy: -88.264 bonds (distance) P-C4' energy: -82.242 flat angles C4'-P-C4' energy: -89.547 flat angles P-C4'-P energy: -73.467 tors. eta vs tors. theta energy: -116.558 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 915 Temperature: 1.200000 Total energy: -1494.658883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.658883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.674025 (E_RNA) where: Base-Base interactions energy: -1054.117 where: short stacking energy: -424.794 Base-Backbone interact. energy: 3.992 local terms energy: -447.549464 where: bonds (distance) C4'-P energy: -81.644 bonds (distance) P-C4' energy: -79.408 flat angles C4'-P-C4' energy: -104.266 flat angles P-C4'-P energy: -69.201 tors. eta vs tors. theta energy: -113.030 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 915 Temperature: 1.250000 Total energy: -1376.019552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.019552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.716526 (E_RNA) where: Base-Base interactions energy: -954.075 where: short stacking energy: -375.993 Base-Backbone interact. energy: -1.524 local terms energy: -423.117683 where: bonds (distance) C4'-P energy: -75.999 bonds (distance) P-C4' energy: -92.694 flat angles C4'-P-C4' energy: -95.397 flat angles P-C4'-P energy: -60.593 tors. eta vs tors. theta energy: -98.435 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 915 Temperature: 1.300000 Total energy: -1288.974866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.974866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.936079 (E_RNA) where: Base-Base interactions energy: -910.389 where: short stacking energy: -374.960 Base-Backbone interact. energy: 0.788 local terms energy: -385.335446 where: bonds (distance) C4'-P energy: -71.790 bonds (distance) P-C4' energy: -87.045 flat angles C4'-P-C4' energy: -82.092 flat angles P-C4'-P energy: -54.817 tors. eta vs tors. theta energy: -89.592 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 915 Temperature: 1.350000 Total energy: -1187.274648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.274648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.117413 (E_RNA) where: Base-Base interactions energy: -809.213 where: short stacking energy: -310.535 Base-Backbone interact. energy: -1.579 local terms energy: -381.325495 where: bonds (distance) C4'-P energy: -88.855 bonds (distance) P-C4' energy: -92.974 flat angles C4'-P-C4' energy: -86.942 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -76.051 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 916 Temperature: 0.900000 Total energy: -1891.522377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.522377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.245163 (E_RNA) where: Base-Base interactions energy: -1328.820 where: short stacking energy: -570.221 Base-Backbone interact. energy: 3.550 local terms energy: -571.974843 where: bonds (distance) C4'-P energy: -96.268 bonds (distance) P-C4' energy: -110.357 flat angles C4'-P-C4' energy: -121.643 flat angles P-C4'-P energy: -71.987 tors. eta vs tors. theta energy: -171.719 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 916 Temperature: 0.950000 Total energy: -1823.336820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.336820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.926427 (E_RNA) where: Base-Base interactions energy: -1285.880 where: short stacking energy: -510.961 Base-Backbone interact. energy: -4.099 local terms energy: -541.946809 where: bonds (distance) C4'-P energy: -106.418 bonds (distance) P-C4' energy: -105.617 flat angles C4'-P-C4' energy: -104.719 flat angles P-C4'-P energy: -79.134 tors. eta vs tors. theta energy: -146.058 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 916 Temperature: 1.000000 Total energy: -1782.906389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.906389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.773319 (E_RNA) where: Base-Base interactions energy: -1259.437 where: short stacking energy: -533.823 Base-Backbone interact. energy: -5.443 local terms energy: -518.893051 where: bonds (distance) C4'-P energy: -89.560 bonds (distance) P-C4' energy: -92.514 flat angles C4'-P-C4' energy: -105.356 flat angles P-C4'-P energy: -76.749 tors. eta vs tors. theta energy: -154.714 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 916 Temperature: 1.050000 Total energy: -1677.684086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.684086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.401579 (E_RNA) where: Base-Base interactions energy: -1165.399 where: short stacking energy: -486.724 Base-Backbone interact. energy: -4.334 local terms energy: -509.668866 where: bonds (distance) C4'-P energy: -89.172 bonds (distance) P-C4' energy: -89.633 flat angles C4'-P-C4' energy: -108.656 flat angles P-C4'-P energy: -77.297 tors. eta vs tors. theta energy: -144.910 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 916 Temperature: 1.100000 Total energy: -1514.394263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.394263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.740955 (E_RNA) where: Base-Base interactions energy: -1067.616 where: short stacking energy: -435.973 Base-Backbone interact. energy: 1.077 local terms energy: -454.201730 where: bonds (distance) C4'-P energy: -79.405 bonds (distance) P-C4' energy: -79.598 flat angles C4'-P-C4' energy: -107.015 flat angles P-C4'-P energy: -69.283 tors. eta vs tors. theta energy: -118.901 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 916 Temperature: 1.150000 Total energy: -1559.402621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.402621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.081951 (E_RNA) where: Base-Base interactions energy: -1082.688 where: short stacking energy: -445.294 Base-Backbone interact. energy: -2.045 local terms energy: -476.349419 where: bonds (distance) C4'-P energy: -92.512 bonds (distance) P-C4' energy: -100.518 flat angles C4'-P-C4' energy: -96.181 flat angles P-C4'-P energy: -61.727 tors. eta vs tors. theta energy: -125.412 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 916 Temperature: 1.200000 Total energy: -1493.531136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.531136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.611474 (E_RNA) where: Base-Base interactions energy: -1028.089 where: short stacking energy: -394.597 Base-Backbone interact. energy: 2.461 local terms energy: -469.982927 where: bonds (distance) C4'-P energy: -78.142 bonds (distance) P-C4' energy: -107.262 flat angles C4'-P-C4' energy: -99.069 flat angles P-C4'-P energy: -66.234 tors. eta vs tors. theta energy: -119.275 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 916 Temperature: 1.250000 Total energy: -1371.045850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.045850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.918071 (E_RNA) where: Base-Base interactions energy: -966.066 where: short stacking energy: -402.522 Base-Backbone interact. energy: 1.587 local terms energy: -409.438825 where: bonds (distance) C4'-P energy: -72.119 bonds (distance) P-C4' energy: -89.061 flat angles C4'-P-C4' energy: -87.759 flat angles P-C4'-P energy: -44.300 tors. eta vs tors. theta energy: -116.199 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 916 Temperature: 1.300000 Total energy: -1302.356841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.356841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.175349 (E_RNA) where: Base-Base interactions energy: -887.137 where: short stacking energy: -342.852 Base-Backbone interact. energy: -0.093 local terms energy: -418.945360 where: bonds (distance) C4'-P energy: -80.060 bonds (distance) P-C4' energy: -92.144 flat angles C4'-P-C4' energy: -104.809 flat angles P-C4'-P energy: -52.237 tors. eta vs tors. theta energy: -89.695 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 916 Temperature: 1.350000 Total energy: -1169.021979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.021979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.888610 (E_RNA) where: Base-Base interactions energy: -824.158 where: short stacking energy: -323.028 Base-Backbone interact. energy: -0.387 local terms energy: -354.343272 where: bonds (distance) C4'-P energy: -76.362 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -83.539 flat angles P-C4'-P energy: -48.469 tors. eta vs tors. theta energy: -80.034 Dist. restrs. and SS energy: 9.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 917 Temperature: 0.900000 Total energy: -1911.157734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.157734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.814698 (E_RNA) where: Base-Base interactions energy: -1343.449 where: short stacking energy: -564.692 Base-Backbone interact. energy: -0.533 local terms energy: -573.832081 where: bonds (distance) C4'-P energy: -92.749 bonds (distance) P-C4' energy: -114.008 flat angles C4'-P-C4' energy: -117.212 flat angles P-C4'-P energy: -79.476 tors. eta vs tors. theta energy: -170.388 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 917 Temperature: 0.950000 Total energy: -1801.033748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.033748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.959624 (E_RNA) where: Base-Base interactions energy: -1258.895 where: short stacking energy: -523.517 Base-Backbone interact. energy: -0.846 local terms energy: -543.219378 where: bonds (distance) C4'-P energy: -98.713 bonds (distance) P-C4' energy: -108.776 flat angles C4'-P-C4' energy: -108.352 flat angles P-C4'-P energy: -80.329 tors. eta vs tors. theta energy: -147.049 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 917 Temperature: 1.000000 Total energy: -1735.011356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.011356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.080187 (E_RNA) where: Base-Base interactions energy: -1212.151 where: short stacking energy: -480.932 Base-Backbone interact. energy: -0.615 local terms energy: -528.314512 where: bonds (distance) C4'-P energy: -99.110 bonds (distance) P-C4' energy: -115.270 flat angles C4'-P-C4' energy: -105.789 flat angles P-C4'-P energy: -68.058 tors. eta vs tors. theta energy: -140.089 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 917 Temperature: 1.050000 Total energy: -1717.171132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.171132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.327674 (E_RNA) where: Base-Base interactions energy: -1205.047 where: short stacking energy: -522.134 Base-Backbone interact. energy: -2.479 local terms energy: -510.801543 where: bonds (distance) C4'-P energy: -88.125 bonds (distance) P-C4' energy: -91.934 flat angles C4'-P-C4' energy: -111.341 flat angles P-C4'-P energy: -64.331 tors. eta vs tors. theta energy: -155.070 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 917 Temperature: 1.100000 Total energy: -1542.378227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.378227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.608850 (E_RNA) where: Base-Base interactions energy: -1071.162 where: short stacking energy: -411.381 Base-Backbone interact. energy: -2.609 local terms energy: -474.837893 where: bonds (distance) C4'-P energy: -105.168 bonds (distance) P-C4' energy: -79.782 flat angles C4'-P-C4' energy: -103.040 flat angles P-C4'-P energy: -62.985 tors. eta vs tors. theta energy: -123.863 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 917 Temperature: 1.150000 Total energy: -1593.238612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.238612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.489628 (E_RNA) where: Base-Base interactions energy: -1122.482 where: short stacking energy: -435.097 Base-Backbone interact. energy: -2.216 local terms energy: -470.791697 where: bonds (distance) C4'-P energy: -71.266 bonds (distance) P-C4' energy: -82.257 flat angles C4'-P-C4' energy: -114.749 flat angles P-C4'-P energy: -60.409 tors. eta vs tors. theta energy: -142.111 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 917 Temperature: 1.200000 Total energy: -1508.987808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.987808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.052474 (E_RNA) where: Base-Base interactions energy: -1048.997 where: short stacking energy: -420.503 Base-Backbone interact. energy: 0.867 local terms energy: -461.922480 where: bonds (distance) C4'-P energy: -91.456 bonds (distance) P-C4' energy: -99.568 flat angles C4'-P-C4' energy: -85.085 flat angles P-C4'-P energy: -68.760 tors. eta vs tors. theta energy: -117.054 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 917 Temperature: 1.250000 Total energy: -1349.411991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.411991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.023831 (E_RNA) where: Base-Base interactions energy: -949.311 where: short stacking energy: -349.077 Base-Backbone interact. energy: 0.004 local terms energy: -405.716287 where: bonds (distance) C4'-P energy: -88.232 bonds (distance) P-C4' energy: -88.404 flat angles C4'-P-C4' energy: -78.047 flat angles P-C4'-P energy: -63.861 tors. eta vs tors. theta energy: -87.172 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 917 Temperature: 1.300000 Total energy: -1318.562793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.562793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.613802 (E_RNA) where: Base-Base interactions energy: -929.154 where: short stacking energy: -370.655 Base-Backbone interact. energy: 0.881 local terms energy: -392.340787 where: bonds (distance) C4'-P energy: -63.255 bonds (distance) P-C4' energy: -88.344 flat angles C4'-P-C4' energy: -92.831 flat angles P-C4'-P energy: -51.234 tors. eta vs tors. theta energy: -96.677 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 917 Temperature: 1.350000 Total energy: -1159.791612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.791612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.435022 (E_RNA) where: Base-Base interactions energy: -780.799 where: short stacking energy: -316.028 Base-Backbone interact. energy: 1.768 local terms energy: -389.403780 where: bonds (distance) C4'-P energy: -101.615 bonds (distance) P-C4' energy: -82.616 flat angles C4'-P-C4' energy: -85.636 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -66.806 Dist. restrs. and SS energy: 8.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 918 Temperature: 0.900000 Total energy: -1894.241941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.241941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.509828 (E_RNA) where: Base-Base interactions energy: -1322.615 where: short stacking energy: -556.683 Base-Backbone interact. energy: -0.062 local terms energy: -577.833294 where: bonds (distance) C4'-P energy: -108.974 bonds (distance) P-C4' energy: -104.862 flat angles C4'-P-C4' energy: -111.882 flat angles P-C4'-P energy: -88.237 tors. eta vs tors. theta energy: -163.878 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 918 Temperature: 0.950000 Total energy: -1802.289248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.289248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.054393 (E_RNA) where: Base-Base interactions energy: -1249.535 where: short stacking energy: -515.629 Base-Backbone interact. energy: -4.424 local terms energy: -550.095157 where: bonds (distance) C4'-P energy: -90.488 bonds (distance) P-C4' energy: -110.834 flat angles C4'-P-C4' energy: -110.446 flat angles P-C4'-P energy: -85.664 tors. eta vs tors. theta energy: -152.663 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 918 Temperature: 1.000000 Total energy: -1747.156729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.156729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.486161 (E_RNA) where: Base-Base interactions energy: -1196.032 where: short stacking energy: -536.344 Base-Backbone interact. energy: 0.100 local terms energy: -553.554203 where: bonds (distance) C4'-P energy: -98.041 bonds (distance) P-C4' energy: -109.860 flat angles C4'-P-C4' energy: -123.008 flat angles P-C4'-P energy: -73.090 tors. eta vs tors. theta energy: -149.555 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 918 Temperature: 1.050000 Total energy: -1716.955141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.955141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.506270 (E_RNA) where: Base-Base interactions energy: -1199.856 where: short stacking energy: -485.836 Base-Backbone interact. energy: -1.374 local terms energy: -522.275460 where: bonds (distance) C4'-P energy: -100.880 bonds (distance) P-C4' energy: -105.117 flat angles C4'-P-C4' energy: -108.337 flat angles P-C4'-P energy: -69.184 tors. eta vs tors. theta energy: -138.757 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 918 Temperature: 1.100000 Total energy: -1619.519631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.519631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.910166 (E_RNA) where: Base-Base interactions energy: -1145.769 where: short stacking energy: -471.341 Base-Backbone interact. energy: -0.248 local terms energy: -475.893462 where: bonds (distance) C4'-P energy: -96.703 bonds (distance) P-C4' energy: -73.189 flat angles C4'-P-C4' energy: -109.575 flat angles P-C4'-P energy: -65.276 tors. eta vs tors. theta energy: -131.150 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 918 Temperature: 1.150000 Total energy: -1491.469873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.469873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.113527 (E_RNA) where: Base-Base interactions energy: -1048.646 where: short stacking energy: -419.483 Base-Backbone interact. energy: -2.839 local terms energy: -445.628590 where: bonds (distance) C4'-P energy: -83.006 bonds (distance) P-C4' energy: -84.700 flat angles C4'-P-C4' energy: -97.370 flat angles P-C4'-P energy: -61.795 tors. eta vs tors. theta energy: -118.756 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 918 Temperature: 1.200000 Total energy: -1495.676177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.676177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.569665 (E_RNA) where: Base-Base interactions energy: -1041.854 where: short stacking energy: -416.166 Base-Backbone interact. energy: -2.036 local terms energy: -454.680263 where: bonds (distance) C4'-P energy: -88.684 bonds (distance) P-C4' energy: -101.367 flat angles C4'-P-C4' energy: -98.660 flat angles P-C4'-P energy: -56.809 tors. eta vs tors. theta energy: -109.160 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 918 Temperature: 1.250000 Total energy: -1364.590419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.590419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.492592 (E_RNA) where: Base-Base interactions energy: -941.127 where: short stacking energy: -381.160 Base-Backbone interact. energy: -1.350 local terms energy: -429.015786 where: bonds (distance) C4'-P energy: -103.528 bonds (distance) P-C4' energy: -88.246 flat angles C4'-P-C4' energy: -90.058 flat angles P-C4'-P energy: -58.115 tors. eta vs tors. theta energy: -89.069 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 918 Temperature: 1.300000 Total energy: -1368.945370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.945370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.252919 (E_RNA) where: Base-Base interactions energy: -961.903 where: short stacking energy: -382.490 Base-Backbone interact. energy: 1.153 local terms energy: -409.502395 where: bonds (distance) C4'-P energy: -75.820 bonds (distance) P-C4' energy: -78.737 flat angles C4'-P-C4' energy: -93.811 flat angles P-C4'-P energy: -58.768 tors. eta vs tors. theta energy: -102.366 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 918 Temperature: 1.350000 Total energy: -1120.489739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.489739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.156839 (E_RNA) where: Base-Base interactions energy: -766.875 where: short stacking energy: -309.799 Base-Backbone interact. energy: 0.550 local terms energy: -365.832179 where: bonds (distance) C4'-P energy: -78.245 bonds (distance) P-C4' energy: -76.980 flat angles C4'-P-C4' energy: -92.623 flat angles P-C4'-P energy: -53.406 tors. eta vs tors. theta energy: -64.577 Dist. restrs. and SS energy: 11.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 919 Temperature: 0.900000 Total energy: -1904.239259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.239259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.900784 (E_RNA) where: Base-Base interactions energy: -1321.179 where: short stacking energy: -562.767 Base-Backbone interact. energy: -3.567 local terms energy: -587.154529 where: bonds (distance) C4'-P energy: -110.852 bonds (distance) P-C4' energy: -102.563 flat angles C4'-P-C4' energy: -123.186 flat angles P-C4'-P energy: -81.286 tors. eta vs tors. theta energy: -169.269 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 919 Temperature: 0.950000 Total energy: -1787.919514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.919514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.505337 (E_RNA) where: Base-Base interactions energy: -1258.503 where: short stacking energy: -520.740 Base-Backbone interact. energy: -3.418 local terms energy: -527.584654 where: bonds (distance) C4'-P energy: -108.363 bonds (distance) P-C4' energy: -99.130 flat angles C4'-P-C4' energy: -112.230 flat angles P-C4'-P energy: -66.654 tors. eta vs tors. theta energy: -141.208 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 919 Temperature: 1.000000 Total energy: -1727.591794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.591794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.703304 (E_RNA) where: Base-Base interactions energy: -1197.444 where: short stacking energy: -482.413 Base-Backbone interact. energy: -2.530 local terms energy: -529.729398 where: bonds (distance) C4'-P energy: -102.030 bonds (distance) P-C4' energy: -106.764 flat angles C4'-P-C4' energy: -103.149 flat angles P-C4'-P energy: -79.072 tors. eta vs tors. theta energy: -138.714 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 919 Temperature: 1.050000 Total energy: -1738.089195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.089195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.319147 (E_RNA) where: Base-Base interactions energy: -1214.817 where: short stacking energy: -500.739 Base-Backbone interact. energy: 0.318 local terms energy: -531.820221 where: bonds (distance) C4'-P energy: -101.717 bonds (distance) P-C4' energy: -100.175 flat angles C4'-P-C4' energy: -116.994 flat angles P-C4'-P energy: -65.551 tors. eta vs tors. theta energy: -147.384 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 919 Temperature: 1.100000 Total energy: -1641.367231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.367231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.234090 (E_RNA) where: Base-Base interactions energy: -1126.750 where: short stacking energy: -468.312 Base-Backbone interact. energy: -0.954 local terms energy: -516.530294 where: bonds (distance) C4'-P energy: -102.473 bonds (distance) P-C4' energy: -96.727 flat angles C4'-P-C4' energy: -109.911 flat angles P-C4'-P energy: -66.820 tors. eta vs tors. theta energy: -140.600 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 919 Temperature: 1.150000 Total energy: -1550.833991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.833991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.946540 (E_RNA) where: Base-Base interactions energy: -1084.356 where: short stacking energy: -444.742 Base-Backbone interact. energy: -3.587 local terms energy: -465.003785 where: bonds (distance) C4'-P energy: -90.139 bonds (distance) P-C4' energy: -90.233 flat angles C4'-P-C4' energy: -103.730 flat angles P-C4'-P energy: -61.528 tors. eta vs tors. theta energy: -119.374 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 919 Temperature: 1.200000 Total energy: -1425.691091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.691091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.511483 (E_RNA) where: Base-Base interactions energy: -987.235 where: short stacking energy: -422.567 Base-Backbone interact. energy: -0.491 local terms energy: -445.786002 where: bonds (distance) C4'-P energy: -76.033 bonds (distance) P-C4' energy: -80.958 flat angles C4'-P-C4' energy: -105.534 flat angles P-C4'-P energy: -73.679 tors. eta vs tors. theta energy: -109.581 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 919 Temperature: 1.250000 Total energy: -1402.769240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.769240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.850466 (E_RNA) where: Base-Base interactions energy: -987.923 where: short stacking energy: -407.461 Base-Backbone interact. energy: 5.933 local terms energy: -422.861079 where: bonds (distance) C4'-P energy: -72.716 bonds (distance) P-C4' energy: -89.675 flat angles C4'-P-C4' energy: -86.339 flat angles P-C4'-P energy: -61.381 tors. eta vs tors. theta energy: -112.749 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 919 Temperature: 1.300000 Total energy: -1369.278877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.278877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.544653 (E_RNA) where: Base-Base interactions energy: -966.742 where: short stacking energy: -374.416 Base-Backbone interact. energy: -1.242 local terms energy: -408.561419 where: bonds (distance) C4'-P energy: -66.088 bonds (distance) P-C4' energy: -96.581 flat angles C4'-P-C4' energy: -95.503 flat angles P-C4'-P energy: -58.756 tors. eta vs tors. theta energy: -91.633 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 919 Temperature: 1.350000 Total energy: -1158.940220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.940220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.466820 (E_RNA) where: Base-Base interactions energy: -805.434 where: short stacking energy: -305.081 Base-Backbone interact. energy: 2.493 local terms energy: -369.526083 where: bonds (distance) C4'-P energy: -80.156 bonds (distance) P-C4' energy: -84.217 flat angles C4'-P-C4' energy: -89.370 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -77.527 Dist. restrs. and SS energy: 13.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 920 Temperature: 0.900000 Total energy: -1880.093134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.093134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.943780 (E_RNA) where: Base-Base interactions energy: -1299.560 where: short stacking energy: -552.976 Base-Backbone interact. energy: -0.074 local terms energy: -587.309344 where: bonds (distance) C4'-P energy: -103.082 bonds (distance) P-C4' energy: -119.283 flat angles C4'-P-C4' energy: -118.989 flat angles P-C4'-P energy: -83.183 tors. eta vs tors. theta energy: -162.772 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 920 Temperature: 0.950000 Total energy: -1807.561292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.561292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.676014 (E_RNA) where: Base-Base interactions energy: -1272.976 where: short stacking energy: -524.321 Base-Backbone interact. energy: -1.496 local terms energy: -534.203421 where: bonds (distance) C4'-P energy: -96.408 bonds (distance) P-C4' energy: -99.739 flat angles C4'-P-C4' energy: -101.629 flat angles P-C4'-P energy: -85.730 tors. eta vs tors. theta energy: -150.697 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 920 Temperature: 1.000000 Total energy: -1785.134845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.134845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.929511 (E_RNA) where: Base-Base interactions energy: -1260.322 where: short stacking energy: -495.261 Base-Backbone interact. energy: -1.677 local terms energy: -530.930887 where: bonds (distance) C4'-P energy: -92.095 bonds (distance) P-C4' energy: -112.049 flat angles C4'-P-C4' energy: -109.207 flat angles P-C4'-P energy: -68.022 tors. eta vs tors. theta energy: -149.557 Dist. restrs. and SS energy: 7.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 920 Temperature: 1.050000 Total energy: -1703.123349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.123349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.721177 (E_RNA) where: Base-Base interactions energy: -1179.885 where: short stacking energy: -495.954 Base-Backbone interact. energy: -4.442 local terms energy: -520.394872 where: bonds (distance) C4'-P energy: -95.120 bonds (distance) P-C4' energy: -82.223 flat angles C4'-P-C4' energy: -114.121 flat angles P-C4'-P energy: -74.706 tors. eta vs tors. theta energy: -154.225 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 920 Temperature: 1.100000 Total energy: -1617.049945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.049945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.283537 (E_RNA) where: Base-Base interactions energy: -1115.941 where: short stacking energy: -461.801 Base-Backbone interact. energy: -0.074 local terms energy: -504.268427 where: bonds (distance) C4'-P energy: -88.674 bonds (distance) P-C4' energy: -103.400 flat angles C4'-P-C4' energy: -114.615 flat angles P-C4'-P energy: -71.165 tors. eta vs tors. theta energy: -126.413 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 920 Temperature: 1.150000 Total energy: -1563.948530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.948530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.364627 (E_RNA) where: Base-Base interactions energy: -1108.762 where: short stacking energy: -444.863 Base-Backbone interact. energy: -0.795 local terms energy: -456.807879 where: bonds (distance) C4'-P energy: -75.239 bonds (distance) P-C4' energy: -96.093 flat angles C4'-P-C4' energy: -93.345 flat angles P-C4'-P energy: -68.132 tors. eta vs tors. theta energy: -123.999 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 920 Temperature: 1.200000 Total energy: -1440.485545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.485545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.908648 (E_RNA) where: Base-Base interactions energy: -998.191 where: short stacking energy: -402.917 Base-Backbone interact. energy: 1.092 local terms energy: -444.808950 where: bonds (distance) C4'-P energy: -79.484 bonds (distance) P-C4' energy: -96.245 flat angles C4'-P-C4' energy: -109.426 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -111.925 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 920 Temperature: 1.250000 Total energy: -1355.742400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.742400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.652715 (E_RNA) where: Base-Base interactions energy: -940.803 where: short stacking energy: -379.061 Base-Backbone interact. energy: -0.703 local terms energy: -423.145861 where: bonds (distance) C4'-P energy: -74.410 bonds (distance) P-C4' energy: -99.065 flat angles C4'-P-C4' energy: -105.387 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -91.746 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 920 Temperature: 1.300000 Total energy: -1371.046615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.046615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.697055 (E_RNA) where: Base-Base interactions energy: -969.769 where: short stacking energy: -374.221 Base-Backbone interact. energy: 1.385 local terms energy: -404.312501 where: bonds (distance) C4'-P energy: -73.308 bonds (distance) P-C4' energy: -77.737 flat angles C4'-P-C4' energy: -94.732 flat angles P-C4'-P energy: -58.684 tors. eta vs tors. theta energy: -99.852 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 920 Temperature: 1.350000 Total energy: -1124.303158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.303158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.717909 (E_RNA) where: Base-Base interactions energy: -779.801 where: short stacking energy: -309.366 Base-Backbone interact. energy: 2.207 local terms energy: -359.124001 where: bonds (distance) C4'-P energy: -77.948 bonds (distance) P-C4' energy: -71.228 flat angles C4'-P-C4' energy: -91.260 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: 12.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 921 Temperature: 0.900000 Total energy: -1894.971132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.971132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.055297 (E_RNA) where: Base-Base interactions energy: -1341.397 where: short stacking energy: -567.947 Base-Backbone interact. energy: -0.128 local terms energy: -560.529909 where: bonds (distance) C4'-P energy: -100.751 bonds (distance) P-C4' energy: -105.368 flat angles C4'-P-C4' energy: -118.058 flat angles P-C4'-P energy: -72.659 tors. eta vs tors. theta energy: -163.695 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 921 Temperature: 0.950000 Total energy: -1800.208165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.208165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.943311 (E_RNA) where: Base-Base interactions energy: -1259.447 where: short stacking energy: -525.381 Base-Backbone interact. energy: -2.788 local terms energy: -539.708385 where: bonds (distance) C4'-P energy: -96.730 bonds (distance) P-C4' energy: -98.347 flat angles C4'-P-C4' energy: -120.977 flat angles P-C4'-P energy: -69.605 tors. eta vs tors. theta energy: -154.049 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 921 Temperature: 1.000000 Total energy: -1742.923045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.923045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.385570 (E_RNA) where: Base-Base interactions energy: -1220.165 where: short stacking energy: -479.165 Base-Backbone interact. energy: -0.693 local terms energy: -526.527821 where: bonds (distance) C4'-P energy: -91.913 bonds (distance) P-C4' energy: -102.282 flat angles C4'-P-C4' energy: -111.831 flat angles P-C4'-P energy: -76.774 tors. eta vs tors. theta energy: -143.727 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 921 Temperature: 1.050000 Total energy: -1679.667609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.667609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.291626 (E_RNA) where: Base-Base interactions energy: -1152.613 where: short stacking energy: -481.624 Base-Backbone interact. energy: -2.768 local terms energy: -525.909905 where: bonds (distance) C4'-P energy: -101.430 bonds (distance) P-C4' energy: -97.408 flat angles C4'-P-C4' energy: -100.894 flat angles P-C4'-P energy: -89.413 tors. eta vs tors. theta energy: -136.765 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 921 Temperature: 1.100000 Total energy: -1646.473318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.473318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.365590 (E_RNA) where: Base-Base interactions energy: -1129.673 where: short stacking energy: -466.788 Base-Backbone interact. energy: 2.987 local terms energy: -521.679222 where: bonds (distance) C4'-P energy: -97.364 bonds (distance) P-C4' energy: -101.609 flat angles C4'-P-C4' energy: -115.021 flat angles P-C4'-P energy: -68.993 tors. eta vs tors. theta energy: -138.693 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 921 Temperature: 1.150000 Total energy: -1490.396111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.396111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.453366 (E_RNA) where: Base-Base interactions energy: -1010.042 where: short stacking energy: -423.557 Base-Backbone interact. energy: -1.215 local terms energy: -481.196686 where: bonds (distance) C4'-P energy: -88.398 bonds (distance) P-C4' energy: -102.828 flat angles C4'-P-C4' energy: -109.058 flat angles P-C4'-P energy: -65.814 tors. eta vs tors. theta energy: -115.100 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 921 Temperature: 1.200000 Total energy: -1519.159923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.159923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.195615 (E_RNA) where: Base-Base interactions energy: -1067.746 where: short stacking energy: -442.461 Base-Backbone interact. energy: -1.990 local terms energy: -455.458745 where: bonds (distance) C4'-P energy: -96.338 bonds (distance) P-C4' energy: -73.745 flat angles C4'-P-C4' energy: -102.300 flat angles P-C4'-P energy: -62.107 tors. eta vs tors. theta energy: -120.969 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 921 Temperature: 1.250000 Total energy: -1381.561739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.561739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.115165 (E_RNA) where: Base-Base interactions energy: -954.035 where: short stacking energy: -376.442 Base-Backbone interact. energy: 1.581 local terms energy: -438.661308 where: bonds (distance) C4'-P energy: -84.113 bonds (distance) P-C4' energy: -83.152 flat angles C4'-P-C4' energy: -101.186 flat angles P-C4'-P energy: -59.077 tors. eta vs tors. theta energy: -111.134 Dist. restrs. and SS energy: 9.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 921 Temperature: 1.300000 Total energy: -1344.709387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.709387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.327963 (E_RNA) where: Base-Base interactions energy: -925.235 where: short stacking energy: -359.694 Base-Backbone interact. energy: 1.255 local terms energy: -428.348870 where: bonds (distance) C4'-P energy: -79.216 bonds (distance) P-C4' energy: -96.547 flat angles C4'-P-C4' energy: -96.748 flat angles P-C4'-P energy: -56.919 tors. eta vs tors. theta energy: -98.919 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 921 Temperature: 1.350000 Total energy: -1169.801626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.801626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.493650 (E_RNA) where: Base-Base interactions energy: -808.402 where: short stacking energy: -316.762 Base-Backbone interact. energy: -2.008 local terms energy: -371.083397 where: bonds (distance) C4'-P energy: -74.659 bonds (distance) P-C4' energy: -82.908 flat angles C4'-P-C4' energy: -84.094 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -82.931 Dist. restrs. and SS energy: 11.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 922 Temperature: 0.900000 Total energy: -1907.481568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.481568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.386708 (E_RNA) where: Base-Base interactions energy: -1341.438 where: short stacking energy: -567.698 Base-Backbone interact. energy: 4.156 local terms energy: -577.104134 where: bonds (distance) C4'-P energy: -106.925 bonds (distance) P-C4' energy: -92.490 flat angles C4'-P-C4' energy: -126.628 flat angles P-C4'-P energy: -81.581 tors. eta vs tors. theta energy: -169.480 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 922 Temperature: 0.950000 Total energy: -1802.228767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.228767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.046573 (E_RNA) where: Base-Base interactions energy: -1264.831 where: short stacking energy: -522.522 Base-Backbone interact. energy: -3.020 local terms energy: -536.195325 where: bonds (distance) C4'-P energy: -101.080 bonds (distance) P-C4' energy: -98.644 flat angles C4'-P-C4' energy: -110.859 flat angles P-C4'-P energy: -69.627 tors. eta vs tors. theta energy: -155.985 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 922 Temperature: 1.000000 Total energy: -1728.394430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.394430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.848945 (E_RNA) where: Base-Base interactions energy: -1190.514 where: short stacking energy: -489.790 Base-Backbone interact. energy: 0.073 local terms energy: -544.408317 where: bonds (distance) C4'-P energy: -99.196 bonds (distance) P-C4' energy: -112.568 flat angles C4'-P-C4' energy: -110.215 flat angles P-C4'-P energy: -74.754 tors. eta vs tors. theta energy: -147.675 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 922 Temperature: 1.050000 Total energy: -1639.441373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.441373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.458448 (E_RNA) where: Base-Base interactions energy: -1127.288 where: short stacking energy: -436.526 Base-Backbone interact. energy: -1.315 local terms energy: -512.855039 where: bonds (distance) C4'-P energy: -97.267 bonds (distance) P-C4' energy: -99.780 flat angles C4'-P-C4' energy: -108.994 flat angles P-C4'-P energy: -75.361 tors. eta vs tors. theta energy: -131.453 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 922 Temperature: 1.100000 Total energy: -1629.989403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.989403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.238216 (E_RNA) where: Base-Base interactions energy: -1131.921 where: short stacking energy: -461.697 Base-Backbone interact. energy: 1.583 local terms energy: -501.900402 where: bonds (distance) C4'-P energy: -88.119 bonds (distance) P-C4' energy: -91.949 flat angles C4'-P-C4' energy: -105.743 flat angles P-C4'-P energy: -74.780 tors. eta vs tors. theta energy: -141.309 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 922 Temperature: 1.150000 Total energy: -1485.309466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.309466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.167912 (E_RNA) where: Base-Base interactions energy: -1010.993 where: short stacking energy: -400.020 Base-Backbone interact. energy: -3.596 local terms energy: -472.579177 where: bonds (distance) C4'-P energy: -95.232 bonds (distance) P-C4' energy: -87.181 flat angles C4'-P-C4' energy: -105.179 flat angles P-C4'-P energy: -67.228 tors. eta vs tors. theta energy: -117.760 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 922 Temperature: 1.200000 Total energy: -1516.524908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.524908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.474413 (E_RNA) where: Base-Base interactions energy: -1087.474 where: short stacking energy: -455.914 Base-Backbone interact. energy: 0.742 local terms energy: -431.742382 where: bonds (distance) C4'-P energy: -91.908 bonds (distance) P-C4' energy: -78.543 flat angles C4'-P-C4' energy: -91.408 flat angles P-C4'-P energy: -49.235 tors. eta vs tors. theta energy: -120.649 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 922 Temperature: 1.250000 Total energy: -1367.607007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.607007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.176142 (E_RNA) where: Base-Base interactions energy: -959.967 where: short stacking energy: -387.304 Base-Backbone interact. energy: 1.307 local terms energy: -417.516353 where: bonds (distance) C4'-P energy: -93.785 bonds (distance) P-C4' energy: -90.937 flat angles C4'-P-C4' energy: -86.675 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -106.633 Dist. restrs. and SS energy: 8.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 922 Temperature: 1.300000 Total energy: -1353.238621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.238621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.468050 (E_RNA) where: Base-Base interactions energy: -933.702 where: short stacking energy: -382.309 Base-Backbone interact. energy: -4.169 local terms energy: -418.597522 where: bonds (distance) C4'-P energy: -85.780 bonds (distance) P-C4' energy: -79.454 flat angles C4'-P-C4' energy: -95.007 flat angles P-C4'-P energy: -61.342 tors. eta vs tors. theta energy: -97.015 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 922 Temperature: 1.350000 Total energy: -1216.725074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.725074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.377188 (E_RNA) where: Base-Base interactions energy: -844.030 where: short stacking energy: -330.972 Base-Backbone interact. energy: -1.286 local terms energy: -383.060743 where: bonds (distance) C4'-P energy: -70.102 bonds (distance) P-C4' energy: -89.840 flat angles C4'-P-C4' energy: -89.047 flat angles P-C4'-P energy: -50.692 tors. eta vs tors. theta energy: -83.381 Dist. restrs. and SS energy: 11.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 923 Temperature: 0.900000 Total energy: -1917.489135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.489135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.131534 (E_RNA) where: Base-Base interactions energy: -1330.927 where: short stacking energy: -585.946 Base-Backbone interact. energy: -1.759 local terms energy: -591.445548 where: bonds (distance) C4'-P energy: -99.414 bonds (distance) P-C4' energy: -114.478 flat angles C4'-P-C4' energy: -119.071 flat angles P-C4'-P energy: -73.926 tors. eta vs tors. theta energy: -184.556 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 923 Temperature: 0.950000 Total energy: -1791.756017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.756017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.612116 (E_RNA) where: Base-Base interactions energy: -1255.891 where: short stacking energy: -515.022 Base-Backbone interact. energy: -4.017 local terms energy: -533.704493 where: bonds (distance) C4'-P energy: -96.511 bonds (distance) P-C4' energy: -93.370 flat angles C4'-P-C4' energy: -117.287 flat angles P-C4'-P energy: -74.545 tors. eta vs tors. theta energy: -151.991 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 923 Temperature: 1.000000 Total energy: -1748.586480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.586480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.598148 (E_RNA) where: Base-Base interactions energy: -1241.666 where: short stacking energy: -488.771 Base-Backbone interact. energy: -4.113 local terms energy: -510.819145 where: bonds (distance) C4'-P energy: -96.439 bonds (distance) P-C4' energy: -101.329 flat angles C4'-P-C4' energy: -111.089 flat angles P-C4'-P energy: -62.174 tors. eta vs tors. theta energy: -139.788 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 923 Temperature: 1.050000 Total energy: -1663.399302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.399302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.021447 (E_RNA) where: Base-Base interactions energy: -1145.655 where: short stacking energy: -463.272 Base-Backbone interact. energy: -3.294 local terms energy: -516.072477 where: bonds (distance) C4'-P energy: -94.728 bonds (distance) P-C4' energy: -97.159 flat angles C4'-P-C4' energy: -112.619 flat angles P-C4'-P energy: -68.357 tors. eta vs tors. theta energy: -143.210 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 923 Temperature: 1.100000 Total energy: -1672.691358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.691358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.860242 (E_RNA) where: Base-Base interactions energy: -1168.368 where: short stacking energy: -479.381 Base-Backbone interact. energy: -1.859 local terms energy: -503.633752 where: bonds (distance) C4'-P energy: -87.125 bonds (distance) P-C4' energy: -84.777 flat angles C4'-P-C4' energy: -105.425 flat angles P-C4'-P energy: -79.104 tors. eta vs tors. theta energy: -147.203 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 923 Temperature: 1.150000 Total energy: -1523.798846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.798846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.457894 (E_RNA) where: Base-Base interactions energy: -1047.844 where: short stacking energy: -425.923 Base-Backbone interact. energy: 0.930 local terms energy: -481.543578 where: bonds (distance) C4'-P energy: -86.479 bonds (distance) P-C4' energy: -86.590 flat angles C4'-P-C4' energy: -114.893 flat angles P-C4'-P energy: -68.376 tors. eta vs tors. theta energy: -125.205 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 923 Temperature: 1.200000 Total energy: -1450.341506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.341506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.903938 (E_RNA) where: Base-Base interactions energy: -994.533 where: short stacking energy: -390.904 Base-Backbone interact. energy: -3.109 local terms energy: -454.261987 where: bonds (distance) C4'-P energy: -88.511 bonds (distance) P-C4' energy: -90.214 flat angles C4'-P-C4' energy: -92.669 flat angles P-C4'-P energy: -74.111 tors. eta vs tors. theta energy: -108.758 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 923 Temperature: 1.250000 Total energy: -1391.227151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.227151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.630647 (E_RNA) where: Base-Base interactions energy: -975.900 where: short stacking energy: -398.064 Base-Backbone interact. energy: -5.311 local terms energy: -417.419515 where: bonds (distance) C4'-P energy: -69.770 bonds (distance) P-C4' energy: -78.686 flat angles C4'-P-C4' energy: -106.024 flat angles P-C4'-P energy: -65.020 tors. eta vs tors. theta energy: -97.920 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 923 Temperature: 1.300000 Total energy: -1329.220356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.220356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.850253 (E_RNA) where: Base-Base interactions energy: -916.945 where: short stacking energy: -359.991 Base-Backbone interact. energy: 5.523 local terms energy: -429.428649 where: bonds (distance) C4'-P energy: -78.933 bonds (distance) P-C4' energy: -96.173 flat angles C4'-P-C4' energy: -92.595 flat angles P-C4'-P energy: -67.115 tors. eta vs tors. theta energy: -94.613 Dist. restrs. and SS energy: 11.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 923 Temperature: 1.350000 Total energy: -1184.195364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.195364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.998860 (E_RNA) where: Base-Base interactions energy: -801.336 where: short stacking energy: -320.000 Base-Backbone interact. energy: -0.832 local terms energy: -391.830252 where: bonds (distance) C4'-P energy: -80.981 bonds (distance) P-C4' energy: -91.604 flat angles C4'-P-C4' energy: -90.765 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -84.027 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 924 Temperature: 0.900000 Total energy: -1927.376674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.376674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.107648 (E_RNA) where: Base-Base interactions energy: -1347.333 where: short stacking energy: -582.503 Base-Backbone interact. energy: -1.004 local terms energy: -585.770534 where: bonds (distance) C4'-P energy: -104.664 bonds (distance) P-C4' energy: -111.458 flat angles C4'-P-C4' energy: -112.898 flat angles P-C4'-P energy: -79.654 tors. eta vs tors. theta energy: -177.095 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 924 Temperature: 0.950000 Total energy: -1795.723353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.723353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.477594 (E_RNA) where: Base-Base interactions energy: -1259.016 where: short stacking energy: -512.605 Base-Backbone interact. energy: -0.190 local terms energy: -538.272024 where: bonds (distance) C4'-P energy: -106.058 bonds (distance) P-C4' energy: -109.619 flat angles C4'-P-C4' energy: -101.451 flat angles P-C4'-P energy: -63.483 tors. eta vs tors. theta energy: -157.661 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 924 Temperature: 1.000000 Total energy: -1757.992973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.992973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.974576 (E_RNA) where: Base-Base interactions energy: -1223.215 where: short stacking energy: -494.483 Base-Backbone interact. energy: -1.136 local terms energy: -542.624166 where: bonds (distance) C4'-P energy: -95.062 bonds (distance) P-C4' energy: -106.674 flat angles C4'-P-C4' energy: -103.798 flat angles P-C4'-P energy: -87.132 tors. eta vs tors. theta energy: -149.958 Dist. restrs. and SS energy: 8.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 924 Temperature: 1.050000 Total energy: -1682.570501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.570501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.518574 (E_RNA) where: Base-Base interactions energy: -1161.323 where: short stacking energy: -450.013 Base-Backbone interact. energy: -0.877 local terms energy: -522.319031 where: bonds (distance) C4'-P energy: -99.615 bonds (distance) P-C4' energy: -106.687 flat angles C4'-P-C4' energy: -105.100 flat angles P-C4'-P energy: -72.951 tors. eta vs tors. theta energy: -137.966 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 924 Temperature: 1.100000 Total energy: -1656.888230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.888230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.091179 (E_RNA) where: Base-Base interactions energy: -1137.983 where: short stacking energy: -500.166 Base-Backbone interact. energy: -1.598 local terms energy: -521.510515 where: bonds (distance) C4'-P energy: -96.384 bonds (distance) P-C4' energy: -94.802 flat angles C4'-P-C4' energy: -116.430 flat angles P-C4'-P energy: -62.065 tors. eta vs tors. theta energy: -151.830 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 924 Temperature: 1.150000 Total energy: -1566.244078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.244078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.508552 (E_RNA) where: Base-Base interactions energy: -1096.459 where: short stacking energy: -440.037 Base-Backbone interact. energy: -2.133 local terms energy: -468.916172 where: bonds (distance) C4'-P energy: -91.773 bonds (distance) P-C4' energy: -83.929 flat angles C4'-P-C4' energy: -109.769 flat angles P-C4'-P energy: -66.252 tors. eta vs tors. theta energy: -117.193 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 924 Temperature: 1.200000 Total energy: -1451.716576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.716576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.249755 (E_RNA) where: Base-Base interactions energy: -982.564 where: short stacking energy: -391.316 Base-Backbone interact. energy: -1.188 local terms energy: -469.497491 where: bonds (distance) C4'-P energy: -103.030 bonds (distance) P-C4' energy: -89.453 flat angles C4'-P-C4' energy: -98.520 flat angles P-C4'-P energy: -65.126 tors. eta vs tors. theta energy: -113.369 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 924 Temperature: 1.250000 Total energy: -1364.843868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.843868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.100716 (E_RNA) where: Base-Base interactions energy: -944.362 where: short stacking energy: -368.590 Base-Backbone interact. energy: -3.593 local terms energy: -426.145879 where: bonds (distance) C4'-P energy: -78.218 bonds (distance) P-C4' energy: -97.573 flat angles C4'-P-C4' energy: -92.521 flat angles P-C4'-P energy: -67.485 tors. eta vs tors. theta energy: -90.349 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 924 Temperature: 1.300000 Total energy: -1328.243032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.243032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.559788 (E_RNA) where: Base-Base interactions energy: -930.582 where: short stacking energy: -365.229 Base-Backbone interact. energy: 2.733 local terms energy: -403.710740 where: bonds (distance) C4'-P energy: -79.318 bonds (distance) P-C4' energy: -80.857 flat angles C4'-P-C4' energy: -106.028 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -99.378 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 924 Temperature: 1.350000 Total energy: -1173.677961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.677961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.967912 (E_RNA) where: Base-Base interactions energy: -831.000 where: short stacking energy: -341.453 Base-Backbone interact. energy: -0.905 local terms energy: -349.063012 where: bonds (distance) C4'-P energy: -76.692 bonds (distance) P-C4' energy: -84.014 flat angles C4'-P-C4' energy: -86.109 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -77.870 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 925 Temperature: 0.900000 Total energy: -1922.024820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.024820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.750183 (E_RNA) where: Base-Base interactions energy: -1319.984 where: short stacking energy: -547.535 Base-Backbone interact. energy: 0.687 local terms energy: -609.453560 where: bonds (distance) C4'-P energy: -117.966 bonds (distance) P-C4' energy: -103.436 flat angles C4'-P-C4' energy: -116.902 flat angles P-C4'-P energy: -94.127 tors. eta vs tors. theta energy: -177.023 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 925 Temperature: 0.950000 Total energy: -1820.667092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.667092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.052102 (E_RNA) where: Base-Base interactions energy: -1284.526 where: short stacking energy: -533.516 Base-Backbone interact. energy: 2.926 local terms energy: -545.451450 where: bonds (distance) C4'-P energy: -91.047 bonds (distance) P-C4' energy: -105.015 flat angles C4'-P-C4' energy: -125.086 flat angles P-C4'-P energy: -66.292 tors. eta vs tors. theta energy: -158.012 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 925 Temperature: 1.000000 Total energy: -1763.276270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.276270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.551235 (E_RNA) where: Base-Base interactions energy: -1253.559 where: short stacking energy: -500.588 Base-Backbone interact. energy: -1.705 local terms energy: -509.286668 where: bonds (distance) C4'-P energy: -94.515 bonds (distance) P-C4' energy: -79.632 flat angles C4'-P-C4' energy: -113.038 flat angles P-C4'-P energy: -81.600 tors. eta vs tors. theta energy: -140.503 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 925 Temperature: 1.050000 Total energy: -1708.993729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.993729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.272433 (E_RNA) where: Base-Base interactions energy: -1181.389 where: short stacking energy: -490.592 Base-Backbone interact. energy: -1.494 local terms energy: -527.389841 where: bonds (distance) C4'-P energy: -93.850 bonds (distance) P-C4' energy: -89.359 flat angles C4'-P-C4' energy: -104.796 flat angles P-C4'-P energy: -84.970 tors. eta vs tors. theta energy: -154.415 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 925 Temperature: 1.100000 Total energy: -1635.514371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.514371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.312498 (E_RNA) where: Base-Base interactions energy: -1149.109 where: short stacking energy: -469.321 Base-Backbone interact. energy: -0.862 local terms energy: -486.341454 where: bonds (distance) C4'-P energy: -74.150 bonds (distance) P-C4' energy: -95.316 flat angles C4'-P-C4' energy: -116.728 flat angles P-C4'-P energy: -63.277 tors. eta vs tors. theta energy: -136.871 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 925 Temperature: 1.150000 Total energy: -1635.603248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.603248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.849524 (E_RNA) where: Base-Base interactions energy: -1115.395 where: short stacking energy: -472.069 Base-Backbone interact. energy: -2.559 local terms energy: -518.894871 where: bonds (distance) C4'-P energy: -101.429 bonds (distance) P-C4' energy: -95.728 flat angles C4'-P-C4' energy: -107.724 flat angles P-C4'-P energy: -74.860 tors. eta vs tors. theta energy: -139.154 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 925 Temperature: 1.200000 Total energy: -1432.955445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.955445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.489660 (E_RNA) where: Base-Base interactions energy: -1006.725 where: short stacking energy: -412.949 Base-Backbone interact. energy: 6.978 local terms energy: -434.742552 where: bonds (distance) C4'-P energy: -89.677 bonds (distance) P-C4' energy: -83.649 flat angles C4'-P-C4' energy: -82.110 flat angles P-C4'-P energy: -70.410 tors. eta vs tors. theta energy: -108.896 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 925 Temperature: 1.250000 Total energy: -1357.681097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.681097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.844611 (E_RNA) where: Base-Base interactions energy: -923.747 where: short stacking energy: -361.112 Base-Backbone interact. energy: -2.335 local terms energy: -438.763332 where: bonds (distance) C4'-P energy: -80.592 bonds (distance) P-C4' energy: -99.261 flat angles C4'-P-C4' energy: -100.750 flat angles P-C4'-P energy: -67.898 tors. eta vs tors. theta energy: -90.262 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 925 Temperature: 1.300000 Total energy: -1340.581466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.581466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.538229 (E_RNA) where: Base-Base interactions energy: -948.145 where: short stacking energy: -393.395 Base-Backbone interact. energy: -2.484 local terms energy: -397.909801 where: bonds (distance) C4'-P energy: -70.270 bonds (distance) P-C4' energy: -84.153 flat angles C4'-P-C4' energy: -91.833 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -100.243 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 925 Temperature: 1.350000 Total energy: -1156.033165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.033165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.122625 (E_RNA) where: Base-Base interactions energy: -813.711 where: short stacking energy: -310.556 Base-Backbone interact. energy: 1.471 local terms energy: -355.882063 where: bonds (distance) C4'-P energy: -77.098 bonds (distance) P-C4' energy: -91.134 flat angles C4'-P-C4' energy: -85.380 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -69.098 Dist. restrs. and SS energy: 12.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 926 Temperature: 0.900000 Total energy: -1900.898729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.898729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.132659 (E_RNA) where: Base-Base interactions energy: -1329.853 where: short stacking energy: -561.408 Base-Backbone interact. energy: -0.896 local terms energy: -576.383936 where: bonds (distance) C4'-P energy: -85.941 bonds (distance) P-C4' energy: -105.352 flat angles C4'-P-C4' energy: -119.714 flat angles P-C4'-P energy: -87.906 tors. eta vs tors. theta energy: -177.471 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 926 Temperature: 0.950000 Total energy: -1815.802274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.802274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.868757 (E_RNA) where: Base-Base interactions energy: -1277.862 where: short stacking energy: -522.831 Base-Backbone interact. energy: 0.650 local terms energy: -548.656025 where: bonds (distance) C4'-P energy: -98.479 bonds (distance) P-C4' energy: -90.981 flat angles C4'-P-C4' energy: -122.908 flat angles P-C4'-P energy: -88.926 tors. eta vs tors. theta energy: -147.363 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 926 Temperature: 1.000000 Total energy: -1757.062169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.062169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.270242 (E_RNA) where: Base-Base interactions energy: -1241.524 where: short stacking energy: -490.111 Base-Backbone interact. energy: -1.243 local terms energy: -516.503189 where: bonds (distance) C4'-P energy: -98.261 bonds (distance) P-C4' energy: -101.395 flat angles C4'-P-C4' energy: -97.342 flat angles P-C4'-P energy: -73.166 tors. eta vs tors. theta energy: -146.339 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 926 Temperature: 1.050000 Total energy: -1703.992538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.992538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.042429 (E_RNA) where: Base-Base interactions energy: -1184.482 where: short stacking energy: -510.239 Base-Backbone interact. energy: -1.922 local terms energy: -518.638542 where: bonds (distance) C4'-P energy: -102.872 bonds (distance) P-C4' energy: -93.941 flat angles C4'-P-C4' energy: -116.797 flat angles P-C4'-P energy: -53.786 tors. eta vs tors. theta energy: -151.244 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 926 Temperature: 1.100000 Total energy: -1650.391288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.391288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.107671 (E_RNA) where: Base-Base interactions energy: -1153.720 where: short stacking energy: -509.073 Base-Backbone interact. energy: -1.056 local terms energy: -496.330848 where: bonds (distance) C4'-P energy: -75.426 bonds (distance) P-C4' energy: -106.911 flat angles C4'-P-C4' energy: -105.245 flat angles P-C4'-P energy: -66.346 tors. eta vs tors. theta energy: -142.401 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 926 Temperature: 1.150000 Total energy: -1580.629515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.629515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.795446 (E_RNA) where: Base-Base interactions energy: -1140.870 where: short stacking energy: -427.080 Base-Backbone interact. energy: 0.846 local terms energy: -442.771135 where: bonds (distance) C4'-P energy: -89.616 bonds (distance) P-C4' energy: -87.234 flat angles C4'-P-C4' energy: -112.130 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -118.089 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 926 Temperature: 1.200000 Total energy: -1439.405221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.405221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.141494 (E_RNA) where: Base-Base interactions energy: -973.700 where: short stacking energy: -385.270 Base-Backbone interact. energy: -0.449 local terms energy: -467.992419 where: bonds (distance) C4'-P energy: -85.947 bonds (distance) P-C4' energy: -101.125 flat angles C4'-P-C4' energy: -103.489 flat angles P-C4'-P energy: -66.365 tors. eta vs tors. theta energy: -111.065 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 926 Temperature: 1.250000 Total energy: -1326.003572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.003572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.667429 (E_RNA) where: Base-Base interactions energy: -916.247 where: short stacking energy: -369.958 Base-Backbone interact. energy: -0.876 local terms energy: -413.544086 where: bonds (distance) C4'-P energy: -77.644 bonds (distance) P-C4' energy: -85.090 flat angles C4'-P-C4' energy: -105.219 flat angles P-C4'-P energy: -60.513 tors. eta vs tors. theta energy: -85.078 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 926 Temperature: 1.300000 Total energy: -1320.532150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.532150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.599738 (E_RNA) where: Base-Base interactions energy: -902.468 where: short stacking energy: -376.981 Base-Backbone interact. energy: 0.621 local terms energy: -428.752031 where: bonds (distance) C4'-P energy: -82.312 bonds (distance) P-C4' energy: -86.954 flat angles C4'-P-C4' energy: -85.194 flat angles P-C4'-P energy: -68.843 tors. eta vs tors. theta energy: -105.449 Dist. restrs. and SS energy: 10.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 926 Temperature: 1.350000 Total energy: -1235.040764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.040764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.790117 (E_RNA) where: Base-Base interactions energy: -853.369 where: short stacking energy: -328.262 Base-Backbone interact. energy: 2.063 local terms energy: -389.484165 where: bonds (distance) C4'-P energy: -81.899 bonds (distance) P-C4' energy: -74.313 flat angles C4'-P-C4' energy: -86.058 flat angles P-C4'-P energy: -61.479 tors. eta vs tors. theta energy: -85.734 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 927 Temperature: 0.900000 Total energy: -1897.723625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.723625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.251470 (E_RNA) where: Base-Base interactions energy: -1307.976 where: short stacking energy: -567.427 Base-Backbone interact. energy: 2.245 local terms energy: -599.520586 where: bonds (distance) C4'-P energy: -102.241 bonds (distance) P-C4' energy: -105.993 flat angles C4'-P-C4' energy: -120.260 flat angles P-C4'-P energy: -89.194 tors. eta vs tors. theta energy: -181.832 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 927 Temperature: 0.950000 Total energy: -1829.933211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.933211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.563348 (E_RNA) where: Base-Base interactions energy: -1293.702 where: short stacking energy: -537.016 Base-Backbone interact. energy: -3.512 local terms energy: -544.350149 where: bonds (distance) C4'-P energy: -105.452 bonds (distance) P-C4' energy: -99.111 flat angles C4'-P-C4' energy: -104.232 flat angles P-C4'-P energy: -78.995 tors. eta vs tors. theta energy: -156.560 Dist. restrs. and SS energy: 11.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 927 Temperature: 1.000000 Total energy: -1763.596549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.596549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.965329 (E_RNA) where: Base-Base interactions energy: -1251.444 where: short stacking energy: -518.351 Base-Backbone interact. energy: 1.238 local terms energy: -516.759881 where: bonds (distance) C4'-P energy: -92.759 bonds (distance) P-C4' energy: -93.058 flat angles C4'-P-C4' energy: -114.441 flat angles P-C4'-P energy: -75.300 tors. eta vs tors. theta energy: -141.201 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 927 Temperature: 1.050000 Total energy: -1737.446925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.446925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.196470 (E_RNA) where: Base-Base interactions energy: -1203.913 where: short stacking energy: -493.217 Base-Backbone interact. energy: 2.594 local terms energy: -537.877647 where: bonds (distance) C4'-P energy: -102.542 bonds (distance) P-C4' energy: -99.021 flat angles C4'-P-C4' energy: -111.831 flat angles P-C4'-P energy: -77.996 tors. eta vs tors. theta energy: -146.489 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 927 Temperature: 1.100000 Total energy: -1665.822651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.822651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.901220 (E_RNA) where: Base-Base interactions energy: -1150.933 where: short stacking energy: -484.419 Base-Backbone interact. energy: -0.243 local terms energy: -515.724899 where: bonds (distance) C4'-P energy: -94.329 bonds (distance) P-C4' energy: -92.241 flat angles C4'-P-C4' energy: -114.897 flat angles P-C4'-P energy: -71.924 tors. eta vs tors. theta energy: -142.334 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 927 Temperature: 1.150000 Total energy: -1557.703531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.703531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.469009 (E_RNA) where: Base-Base interactions energy: -1090.299 where: short stacking energy: -424.738 Base-Backbone interact. energy: -4.049 local terms energy: -464.121021 where: bonds (distance) C4'-P energy: -95.599 bonds (distance) P-C4' energy: -71.550 flat angles C4'-P-C4' energy: -113.358 flat angles P-C4'-P energy: -68.840 tors. eta vs tors. theta energy: -114.774 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 927 Temperature: 1.200000 Total energy: -1478.479542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.479542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.221897 (E_RNA) where: Base-Base interactions energy: -1006.801 where: short stacking energy: -419.500 Base-Backbone interact. energy: 1.106 local terms energy: -475.526636 where: bonds (distance) C4'-P energy: -80.665 bonds (distance) P-C4' energy: -111.874 flat angles C4'-P-C4' energy: -107.323 flat angles P-C4'-P energy: -61.924 tors. eta vs tors. theta energy: -113.742 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 927 Temperature: 1.250000 Total energy: -1364.881101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.881101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.217275 (E_RNA) where: Base-Base interactions energy: -923.944 where: short stacking energy: -372.470 Base-Backbone interact. energy: -0.136 local terms energy: -442.136802 where: bonds (distance) C4'-P energy: -82.059 bonds (distance) P-C4' energy: -100.243 flat angles C4'-P-C4' energy: -96.784 flat angles P-C4'-P energy: -70.388 tors. eta vs tors. theta energy: -92.663 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 927 Temperature: 1.300000 Total energy: -1347.473153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.473153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.024783 (E_RNA) where: Base-Base interactions energy: -947.327 where: short stacking energy: -388.168 Base-Backbone interact. energy: -1.387 local terms energy: -408.310862 where: bonds (distance) C4'-P energy: -79.472 bonds (distance) P-C4' energy: -78.501 flat angles C4'-P-C4' energy: -97.649 flat angles P-C4'-P energy: -49.829 tors. eta vs tors. theta energy: -102.859 Dist. restrs. and SS energy: 9.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 927 Temperature: 1.350000 Total energy: -1188.918125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.918125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.205513 (E_RNA) where: Base-Base interactions energy: -828.870 where: short stacking energy: -333.585 Base-Backbone interact. energy: 0.726 local terms energy: -370.061943 where: bonds (distance) C4'-P energy: -75.983 bonds (distance) P-C4' energy: -80.140 flat angles C4'-P-C4' energy: -81.368 flat angles P-C4'-P energy: -51.091 tors. eta vs tors. theta energy: -81.480 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 928 Temperature: 0.900000 Total energy: -1914.302150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.302150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.769147 (E_RNA) where: Base-Base interactions energy: -1313.545 where: short stacking energy: -566.715 Base-Backbone interact. energy: -5.049 local terms energy: -603.175195 where: bonds (distance) C4'-P energy: -107.616 bonds (distance) P-C4' energy: -115.171 flat angles C4'-P-C4' energy: -117.203 flat angles P-C4'-P energy: -82.045 tors. eta vs tors. theta energy: -181.140 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 928 Temperature: 0.950000 Total energy: -1806.237448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.237448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.756770 (E_RNA) where: Base-Base interactions energy: -1242.146 where: short stacking energy: -510.964 Base-Backbone interact. energy: -2.221 local terms energy: -572.389454 where: bonds (distance) C4'-P energy: -98.255 bonds (distance) P-C4' energy: -113.300 flat angles C4'-P-C4' energy: -116.191 flat angles P-C4'-P energy: -83.068 tors. eta vs tors. theta energy: -161.575 Dist. restrs. and SS energy: 10.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 928 Temperature: 1.000000 Total energy: -1802.321110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.321110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.809358 (E_RNA) where: Base-Base interactions energy: -1275.807 where: short stacking energy: -509.656 Base-Backbone interact. energy: -2.929 local terms energy: -525.072685 where: bonds (distance) C4'-P energy: -95.652 bonds (distance) P-C4' energy: -96.159 flat angles C4'-P-C4' energy: -104.923 flat angles P-C4'-P energy: -80.487 tors. eta vs tors. theta energy: -147.852 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 928 Temperature: 1.050000 Total energy: -1711.154396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.154396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.766794 (E_RNA) where: Base-Base interactions energy: -1170.916 where: short stacking energy: -459.715 Base-Backbone interact. energy: -1.813 local terms energy: -540.037154 where: bonds (distance) C4'-P energy: -96.639 bonds (distance) P-C4' energy: -106.189 flat angles C4'-P-C4' energy: -114.712 flat angles P-C4'-P energy: -82.045 tors. eta vs tors. theta energy: -140.452 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 928 Temperature: 1.100000 Total energy: -1648.256082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.256082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.932977 (E_RNA) where: Base-Base interactions energy: -1150.645 where: short stacking energy: -466.161 Base-Backbone interact. energy: -1.005 local terms energy: -497.282975 where: bonds (distance) C4'-P energy: -93.902 bonds (distance) P-C4' energy: -104.530 flat angles C4'-P-C4' energy: -110.581 flat angles P-C4'-P energy: -61.684 tors. eta vs tors. theta energy: -126.586 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 928 Temperature: 1.150000 Total energy: -1552.386585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.386585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.718048 (E_RNA) where: Base-Base interactions energy: -1078.866 where: short stacking energy: -441.467 Base-Backbone interact. energy: 2.660 local terms energy: -477.511827 where: bonds (distance) C4'-P energy: -74.279 bonds (distance) P-C4' energy: -98.248 flat angles C4'-P-C4' energy: -106.127 flat angles P-C4'-P energy: -70.473 tors. eta vs tors. theta energy: -128.385 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 928 Temperature: 1.200000 Total energy: -1436.556633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.556633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.812378 (E_RNA) where: Base-Base interactions energy: -1001.910 where: short stacking energy: -421.402 Base-Backbone interact. energy: 1.676 local terms energy: -443.579024 where: bonds (distance) C4'-P energy: -75.190 bonds (distance) P-C4' energy: -95.925 flat angles C4'-P-C4' energy: -99.179 flat angles P-C4'-P energy: -58.981 tors. eta vs tors. theta energy: -114.303 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 928 Temperature: 1.250000 Total energy: -1337.813429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.813429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.273922 (E_RNA) where: Base-Base interactions energy: -922.534 where: short stacking energy: -374.976 Base-Backbone interact. energy: -2.768 local terms energy: -418.972133 where: bonds (distance) C4'-P energy: -94.706 bonds (distance) P-C4' energy: -89.858 flat angles C4'-P-C4' energy: -94.232 flat angles P-C4'-P energy: -46.577 tors. eta vs tors. theta energy: -93.599 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 928 Temperature: 1.300000 Total energy: -1333.715979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.715979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.168898 (E_RNA) where: Base-Base interactions energy: -939.369 where: short stacking energy: -371.376 Base-Backbone interact. energy: 4.048 local terms energy: -406.848007 where: bonds (distance) C4'-P energy: -68.206 bonds (distance) P-C4' energy: -88.531 flat angles C4'-P-C4' energy: -95.861 flat angles P-C4'-P energy: -59.820 tors. eta vs tors. theta energy: -94.429 Dist. restrs. and SS energy: 8.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 928 Temperature: 1.350000 Total energy: -1181.705308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.705308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.407659 (E_RNA) where: Base-Base interactions energy: -862.208 where: short stacking energy: -327.272 Base-Backbone interact. energy: 0.378 local terms energy: -333.578139 where: bonds (distance) C4'-P energy: -75.434 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -81.364 Dist. restrs. and SS energy: 13.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 929 Temperature: 0.900000 Total energy: -1898.700407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.700407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.813303 (E_RNA) where: Base-Base interactions energy: -1330.305 where: short stacking energy: -574.067 Base-Backbone interact. energy: -2.712 local terms energy: -572.796664 where: bonds (distance) C4'-P energy: -101.851 bonds (distance) P-C4' energy: -101.270 flat angles C4'-P-C4' energy: -118.238 flat angles P-C4'-P energy: -78.679 tors. eta vs tors. theta energy: -172.758 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 929 Temperature: 0.950000 Total energy: -1794.120876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.120876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.595789 (E_RNA) where: Base-Base interactions energy: -1246.199 where: short stacking energy: -508.601 Base-Backbone interact. energy: -2.573 local terms energy: -549.823598 where: bonds (distance) C4'-P energy: -93.750 bonds (distance) P-C4' energy: -104.616 flat angles C4'-P-C4' energy: -122.539 flat angles P-C4'-P energy: -83.668 tors. eta vs tors. theta energy: -145.251 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 929 Temperature: 1.000000 Total energy: -1777.190966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.190966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.963088 (E_RNA) where: Base-Base interactions energy: -1252.722 where: short stacking energy: -512.261 Base-Backbone interact. energy: -2.041 local terms energy: -533.199260 where: bonds (distance) C4'-P energy: -101.398 bonds (distance) P-C4' energy: -100.265 flat angles C4'-P-C4' energy: -110.255 flat angles P-C4'-P energy: -75.018 tors. eta vs tors. theta energy: -146.263 Dist. restrs. and SS energy: 10.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 929 Temperature: 1.050000 Total energy: -1718.566322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.566322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.322173 (E_RNA) where: Base-Base interactions energy: -1190.070 where: short stacking energy: -518.778 Base-Backbone interact. energy: -1.071 local terms energy: -528.181722 where: bonds (distance) C4'-P energy: -82.094 bonds (distance) P-C4' energy: -115.121 flat angles C4'-P-C4' energy: -111.367 flat angles P-C4'-P energy: -63.072 tors. eta vs tors. theta energy: -156.528 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 929 Temperature: 1.100000 Total energy: -1622.620527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.620527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.091498 (E_RNA) where: Base-Base interactions energy: -1134.736 where: short stacking energy: -460.436 Base-Backbone interact. energy: -0.486 local terms energy: -488.870096 where: bonds (distance) C4'-P energy: -75.727 bonds (distance) P-C4' energy: -100.975 flat angles C4'-P-C4' energy: -114.079 flat angles P-C4'-P energy: -61.466 tors. eta vs tors. theta energy: -136.624 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 929 Temperature: 1.150000 Total energy: -1573.065039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.065039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.797499 (E_RNA) where: Base-Base interactions energy: -1094.637 where: short stacking energy: -463.703 Base-Backbone interact. energy: -4.148 local terms energy: -479.012251 where: bonds (distance) C4'-P energy: -94.458 bonds (distance) P-C4' energy: -91.151 flat angles C4'-P-C4' energy: -104.304 flat angles P-C4'-P energy: -56.026 tors. eta vs tors. theta energy: -133.072 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 929 Temperature: 1.200000 Total energy: -1426.165583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.165583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.653902 (E_RNA) where: Base-Base interactions energy: -999.638 where: short stacking energy: -397.418 Base-Backbone interact. energy: -0.468 local terms energy: -428.548396 where: bonds (distance) C4'-P energy: -79.980 bonds (distance) P-C4' energy: -82.855 flat angles C4'-P-C4' energy: -98.544 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -113.519 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 929 Temperature: 1.250000 Total energy: -1369.107199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.107199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.021739 (E_RNA) where: Base-Base interactions energy: -943.854 where: short stacking energy: -377.326 Base-Backbone interact. energy: -0.300 local terms energy: -429.868352 where: bonds (distance) C4'-P energy: -89.819 bonds (distance) P-C4' energy: -86.841 flat angles C4'-P-C4' energy: -92.508 flat angles P-C4'-P energy: -56.297 tors. eta vs tors. theta energy: -104.404 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 929 Temperature: 1.300000 Total energy: -1378.702735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.702735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.565117 (E_RNA) where: Base-Base interactions energy: -980.062 where: short stacking energy: -408.936 Base-Backbone interact. energy: 5.363 local terms energy: -413.865663 where: bonds (distance) C4'-P energy: -66.260 bonds (distance) P-C4' energy: -90.525 flat angles C4'-P-C4' energy: -96.856 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -108.869 Dist. restrs. and SS energy: 9.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 929 Temperature: 1.350000 Total energy: -1191.227454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.227454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.649730 (E_RNA) where: Base-Base interactions energy: -844.369 where: short stacking energy: -342.677 Base-Backbone interact. energy: 18.834 local terms energy: -380.115437 where: bonds (distance) C4'-P energy: -80.426 bonds (distance) P-C4' energy: -72.571 flat angles C4'-P-C4' energy: -101.572 flat angles P-C4'-P energy: -56.292 tors. eta vs tors. theta energy: -69.255 Dist. restrs. and SS energy: 14.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 930 Temperature: 0.900000 Total energy: -1904.427204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.427204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.178361 (E_RNA) where: Base-Base interactions energy: -1302.932 where: short stacking energy: -550.630 Base-Backbone interact. energy: -2.152 local terms energy: -607.094442 where: bonds (distance) C4'-P energy: -113.577 bonds (distance) P-C4' energy: -111.672 flat angles C4'-P-C4' energy: -120.973 flat angles P-C4'-P energy: -90.892 tors. eta vs tors. theta energy: -169.981 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 930 Temperature: 0.950000 Total energy: -1832.213090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.213090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.283134 (E_RNA) where: Base-Base interactions energy: -1293.558 where: short stacking energy: -524.164 Base-Backbone interact. energy: -1.925 local terms energy: -538.799819 where: bonds (distance) C4'-P energy: -88.861 bonds (distance) P-C4' energy: -98.171 flat angles C4'-P-C4' energy: -123.397 flat angles P-C4'-P energy: -78.539 tors. eta vs tors. theta energy: -149.832 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 930 Temperature: 1.000000 Total energy: -1757.861668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.861668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.231033 (E_RNA) where: Base-Base interactions energy: -1236.307 where: short stacking energy: -482.551 Base-Backbone interact. energy: -0.709 local terms energy: -531.214586 where: bonds (distance) C4'-P energy: -94.285 bonds (distance) P-C4' energy: -109.849 flat angles C4'-P-C4' energy: -115.992 flat angles P-C4'-P energy: -67.464 tors. eta vs tors. theta energy: -143.624 Dist. restrs. and SS energy: 10.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 930 Temperature: 1.050000 Total energy: -1665.239382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.239382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.386160 (E_RNA) where: Base-Base interactions energy: -1149.736 where: short stacking energy: -471.302 Base-Backbone interact. energy: -3.494 local terms energy: -513.155944 where: bonds (distance) C4'-P energy: -84.073 bonds (distance) P-C4' energy: -90.892 flat angles C4'-P-C4' energy: -117.263 flat angles P-C4'-P energy: -77.309 tors. eta vs tors. theta energy: -143.619 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 930 Temperature: 1.100000 Total energy: -1576.565881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.565881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.111383 (E_RNA) where: Base-Base interactions energy: -1080.499 where: short stacking energy: -440.372 Base-Backbone interact. energy: -2.548 local terms energy: -498.064725 where: bonds (distance) C4'-P energy: -89.147 bonds (distance) P-C4' energy: -97.691 flat angles C4'-P-C4' energy: -103.433 flat angles P-C4'-P energy: -78.098 tors. eta vs tors. theta energy: -129.696 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 930 Temperature: 1.150000 Total energy: -1576.535937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.535937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.847085 (E_RNA) where: Base-Base interactions energy: -1084.228 where: short stacking energy: -459.378 Base-Backbone interact. energy: -2.178 local terms energy: -491.440469 where: bonds (distance) C4'-P energy: -89.301 bonds (distance) P-C4' energy: -107.207 flat angles C4'-P-C4' energy: -102.474 flat angles P-C4'-P energy: -60.885 tors. eta vs tors. theta energy: -131.574 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 930 Temperature: 1.200000 Total energy: -1443.650279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.650279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.021616 (E_RNA) where: Base-Base interactions energy: -990.620 where: short stacking energy: -400.162 Base-Backbone interact. energy: -2.549 local terms energy: -454.852102 where: bonds (distance) C4'-P energy: -92.266 bonds (distance) P-C4' energy: -92.928 flat angles C4'-P-C4' energy: -103.708 flat angles P-C4'-P energy: -65.001 tors. eta vs tors. theta energy: -100.950 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 930 Temperature: 1.250000 Total energy: -1374.437713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.437713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.034663 (E_RNA) where: Base-Base interactions energy: -954.573 where: short stacking energy: -389.443 Base-Backbone interact. energy: -0.558 local terms energy: -423.903723 where: bonds (distance) C4'-P energy: -87.357 bonds (distance) P-C4' energy: -82.438 flat angles C4'-P-C4' energy: -102.940 flat angles P-C4'-P energy: -48.295 tors. eta vs tors. theta energy: -102.873 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 930 Temperature: 1.300000 Total energy: -1338.113095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.113095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.336380 (E_RNA) where: Base-Base interactions energy: -914.740 where: short stacking energy: -356.247 Base-Backbone interact. energy: -0.270 local terms energy: -428.325997 where: bonds (distance) C4'-P energy: -94.963 bonds (distance) P-C4' energy: -92.140 flat angles C4'-P-C4' energy: -84.480 flat angles P-C4'-P energy: -62.701 tors. eta vs tors. theta energy: -94.042 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 930 Temperature: 1.350000 Total energy: -1202.704988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.704988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.095558 (E_RNA) where: Base-Base interactions energy: -830.038 where: short stacking energy: -324.202 Base-Backbone interact. energy: -0.439 local terms energy: -380.618664 where: bonds (distance) C4'-P energy: -76.848 bonds (distance) P-C4' energy: -99.250 flat angles C4'-P-C4' energy: -91.983 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -75.296 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 931 Temperature: 0.900000 Total energy: -1889.686384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.686384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.995131 (E_RNA) where: Base-Base interactions energy: -1328.809 where: short stacking energy: -564.972 Base-Backbone interact. energy: 1.966 local terms energy: -569.151937 where: bonds (distance) C4'-P energy: -102.480 bonds (distance) P-C4' energy: -102.730 flat angles C4'-P-C4' energy: -116.809 flat angles P-C4'-P energy: -76.026 tors. eta vs tors. theta energy: -171.108 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 931 Temperature: 0.950000 Total energy: -1858.230771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.230771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.168833 (E_RNA) where: Base-Base interactions energy: -1323.780 where: short stacking energy: -556.073 Base-Backbone interact. energy: -3.455 local terms energy: -533.933541 where: bonds (distance) C4'-P energy: -94.490 bonds (distance) P-C4' energy: -99.584 flat angles C4'-P-C4' energy: -111.013 flat angles P-C4'-P energy: -72.540 tors. eta vs tors. theta energy: -156.307 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 931 Temperature: 1.000000 Total energy: -1777.454822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.454822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.381853 (E_RNA) where: Base-Base interactions energy: -1262.309 where: short stacking energy: -504.919 Base-Backbone interact. energy: -0.671 local terms energy: -524.401747 where: bonds (distance) C4'-P energy: -101.558 bonds (distance) P-C4' energy: -82.038 flat angles C4'-P-C4' energy: -106.926 flat angles P-C4'-P energy: -80.800 tors. eta vs tors. theta energy: -153.080 Dist. restrs. and SS energy: 9.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 931 Temperature: 1.050000 Total energy: -1672.521121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.521121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.601327 (E_RNA) where: Base-Base interactions energy: -1188.770 where: short stacking energy: -502.076 Base-Backbone interact. energy: 2.679 local terms energy: -487.510047 where: bonds (distance) C4'-P energy: -83.692 bonds (distance) P-C4' energy: -86.694 flat angles C4'-P-C4' energy: -101.075 flat angles P-C4'-P energy: -73.279 tors. eta vs tors. theta energy: -142.770 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 931 Temperature: 1.100000 Total energy: -1589.080203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.080203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.697347 (E_RNA) where: Base-Base interactions energy: -1084.823 where: short stacking energy: -450.318 Base-Backbone interact. energy: -2.146 local terms energy: -503.728144 where: bonds (distance) C4'-P energy: -98.304 bonds (distance) P-C4' energy: -86.964 flat angles C4'-P-C4' energy: -116.507 flat angles P-C4'-P energy: -75.406 tors. eta vs tors. theta energy: -126.546 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 931 Temperature: 1.150000 Total energy: -1549.978778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.978778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.164387 (E_RNA) where: Base-Base interactions energy: -1084.602 where: short stacking energy: -420.750 Base-Backbone interact. energy: 0.722 local terms energy: -467.284627 where: bonds (distance) C4'-P energy: -87.248 bonds (distance) P-C4' energy: -85.597 flat angles C4'-P-C4' energy: -108.999 flat angles P-C4'-P energy: -67.478 tors. eta vs tors. theta energy: -117.963 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 931 Temperature: 1.200000 Total energy: -1407.008693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.008693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.112607 (E_RNA) where: Base-Base interactions energy: -976.661 where: short stacking energy: -402.456 Base-Backbone interact. energy: 3.505 local terms energy: -440.956693 where: bonds (distance) C4'-P energy: -84.655 bonds (distance) P-C4' energy: -77.595 flat angles C4'-P-C4' energy: -105.238 flat angles P-C4'-P energy: -62.996 tors. eta vs tors. theta energy: -110.472 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 931 Temperature: 1.250000 Total energy: -1330.828419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.828419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.576395 (E_RNA) where: Base-Base interactions energy: -918.146 where: short stacking energy: -358.469 Base-Backbone interact. energy: -5.276 local terms energy: -411.154962 where: bonds (distance) C4'-P energy: -85.167 bonds (distance) P-C4' energy: -89.778 flat angles C4'-P-C4' energy: -93.303 flat angles P-C4'-P energy: -68.331 tors. eta vs tors. theta energy: -74.577 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 931 Temperature: 1.300000 Total energy: -1365.272005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.272005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.090353 (E_RNA) where: Base-Base interactions energy: -937.805 where: short stacking energy: -368.159 Base-Backbone interact. energy: -3.576 local terms energy: -432.709509 where: bonds (distance) C4'-P energy: -66.821 bonds (distance) P-C4' energy: -89.208 flat angles C4'-P-C4' energy: -98.682 flat angles P-C4'-P energy: -64.568 tors. eta vs tors. theta energy: -113.430 Dist. restrs. and SS energy: 8.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 931 Temperature: 1.350000 Total energy: -1225.931960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.931960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.243941 (E_RNA) where: Base-Base interactions energy: -888.707 where: short stacking energy: -353.150 Base-Backbone interact. energy: 1.924 local terms energy: -350.460837 where: bonds (distance) C4'-P energy: -75.372 bonds (distance) P-C4' energy: -66.642 flat angles C4'-P-C4' energy: -82.278 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -90.881 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 932 Temperature: 0.900000 Total energy: -1855.774775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.774775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.063830 (E_RNA) where: Base-Base interactions energy: -1278.476 where: short stacking energy: -554.236 Base-Backbone interact. energy: 0.368 local terms energy: -583.955960 where: bonds (distance) C4'-P energy: -96.453 bonds (distance) P-C4' energy: -107.256 flat angles C4'-P-C4' energy: -123.644 flat angles P-C4'-P energy: -89.756 tors. eta vs tors. theta energy: -166.847 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 932 Temperature: 0.950000 Total energy: -1803.469419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.469419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.752621 (E_RNA) where: Base-Base interactions energy: -1263.909 where: short stacking energy: -492.250 Base-Backbone interact. energy: -1.684 local terms energy: -539.159761 where: bonds (distance) C4'-P energy: -103.966 bonds (distance) P-C4' energy: -103.181 flat angles C4'-P-C4' energy: -116.663 flat angles P-C4'-P energy: -75.547 tors. eta vs tors. theta energy: -139.803 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 932 Temperature: 1.000000 Total energy: -1747.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.135538 (E_RNA) where: Base-Base interactions energy: -1231.612 where: short stacking energy: -515.440 Base-Backbone interact. energy: 1.664 local terms energy: -527.188048 where: bonds (distance) C4'-P energy: -88.194 bonds (distance) P-C4' energy: -114.066 flat angles C4'-P-C4' energy: -101.803 flat angles P-C4'-P energy: -73.523 tors. eta vs tors. theta energy: -149.602 Dist. restrs. and SS energy: 9.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 932 Temperature: 1.050000 Total energy: -1704.168251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.168251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.353650 (E_RNA) where: Base-Base interactions energy: -1163.506 where: short stacking energy: -495.118 Base-Backbone interact. energy: -0.858 local terms energy: -541.989888 where: bonds (distance) C4'-P energy: -89.765 bonds (distance) P-C4' energy: -101.353 flat angles C4'-P-C4' energy: -129.304 flat angles P-C4'-P energy: -69.928 tors. eta vs tors. theta energy: -151.639 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 932 Temperature: 1.100000 Total energy: -1601.561106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.561106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.323806 (E_RNA) where: Base-Base interactions energy: -1111.550 where: short stacking energy: -450.214 Base-Backbone interact. energy: 0.025 local terms energy: -492.798903 where: bonds (distance) C4'-P energy: -83.206 bonds (distance) P-C4' energy: -101.235 flat angles C4'-P-C4' energy: -111.177 flat angles P-C4'-P energy: -68.506 tors. eta vs tors. theta energy: -128.675 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 932 Temperature: 1.150000 Total energy: -1555.478953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.478953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.991309 (E_RNA) where: Base-Base interactions energy: -1064.029 where: short stacking energy: -444.101 Base-Backbone interact. energy: -1.466 local terms energy: -492.496291 where: bonds (distance) C4'-P energy: -97.036 bonds (distance) P-C4' energy: -96.582 flat angles C4'-P-C4' energy: -102.796 flat angles P-C4'-P energy: -65.400 tors. eta vs tors. theta energy: -130.682 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 932 Temperature: 1.200000 Total energy: -1408.745289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.745289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.441181 (E_RNA) where: Base-Base interactions energy: -980.983 where: short stacking energy: -399.908 Base-Backbone interact. energy: -2.281 local terms energy: -431.177677 where: bonds (distance) C4'-P energy: -88.659 bonds (distance) P-C4' energy: -73.182 flat angles C4'-P-C4' energy: -103.566 flat angles P-C4'-P energy: -61.764 tors. eta vs tors. theta energy: -104.007 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 932 Temperature: 1.250000 Total energy: -1376.680318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.680318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.113861 (E_RNA) where: Base-Base interactions energy: -948.280 where: short stacking energy: -384.353 Base-Backbone interact. energy: -1.573 local terms energy: -430.260999 where: bonds (distance) C4'-P energy: -74.913 bonds (distance) P-C4' energy: -98.690 flat angles C4'-P-C4' energy: -91.688 flat angles P-C4'-P energy: -69.478 tors. eta vs tors. theta energy: -95.492 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 932 Temperature: 1.300000 Total energy: -1360.090936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.090936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.081493 (E_RNA) where: Base-Base interactions energy: -939.291 where: short stacking energy: -360.140 Base-Backbone interact. energy: -2.733 local terms energy: -427.057416 where: bonds (distance) C4'-P energy: -76.339 bonds (distance) P-C4' energy: -89.689 flat angles C4'-P-C4' energy: -92.292 flat angles P-C4'-P energy: -60.751 tors. eta vs tors. theta energy: -107.986 Dist. restrs. and SS energy: 8.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 932 Temperature: 1.350000 Total energy: -1245.920141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.920141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.905772 (E_RNA) where: Base-Base interactions energy: -838.624 where: short stacking energy: -336.660 Base-Backbone interact. energy: 8.131 local terms energy: -422.412515 where: bonds (distance) C4'-P energy: -73.500 bonds (distance) P-C4' energy: -97.691 flat angles C4'-P-C4' energy: -95.489 flat angles P-C4'-P energy: -66.800 tors. eta vs tors. theta energy: -88.933 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 933 Temperature: 0.900000 Total energy: -1898.108006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.108006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.522218 (E_RNA) where: Base-Base interactions energy: -1324.485 where: short stacking energy: -569.010 Base-Backbone interact. energy: -0.354 local terms energy: -580.683238 where: bonds (distance) C4'-P energy: -101.451 bonds (distance) P-C4' energy: -103.414 flat angles C4'-P-C4' energy: -111.974 flat angles P-C4'-P energy: -85.011 tors. eta vs tors. theta energy: -178.834 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 933 Temperature: 0.950000 Total energy: -1823.745814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.745814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.131202 (E_RNA) where: Base-Base interactions energy: -1288.922 where: short stacking energy: -530.333 Base-Backbone interact. energy: -1.274 local terms energy: -536.935363 where: bonds (distance) C4'-P energy: -92.715 bonds (distance) P-C4' energy: -100.481 flat angles C4'-P-C4' energy: -110.270 flat angles P-C4'-P energy: -78.848 tors. eta vs tors. theta energy: -154.622 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 933 Temperature: 1.000000 Total energy: -1754.134586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.134586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.126292 (E_RNA) where: Base-Base interactions energy: -1251.244 where: short stacking energy: -486.436 Base-Backbone interact. energy: -0.351 local terms energy: -513.531696 where: bonds (distance) C4'-P energy: -100.095 bonds (distance) P-C4' energy: -73.234 flat angles C4'-P-C4' energy: -110.909 flat angles P-C4'-P energy: -78.975 tors. eta vs tors. theta energy: -150.320 Dist. restrs. and SS energy: 10.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 933 Temperature: 1.050000 Total energy: -1662.037727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.037727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.562681 (E_RNA) where: Base-Base interactions energy: -1154.768 where: short stacking energy: -482.396 Base-Backbone interact. energy: -1.886 local terms energy: -506.909060 where: bonds (distance) C4'-P energy: -86.785 bonds (distance) P-C4' energy: -99.058 flat angles C4'-P-C4' energy: -106.927 flat angles P-C4'-P energy: -75.620 tors. eta vs tors. theta energy: -138.518 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 933 Temperature: 1.100000 Total energy: -1694.342845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.342845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.304703 (E_RNA) where: Base-Base interactions energy: -1165.830 where: short stacking energy: -484.895 Base-Backbone interact. energy: -1.629 local terms energy: -528.846462 where: bonds (distance) C4'-P energy: -90.177 bonds (distance) P-C4' energy: -99.381 flat angles C4'-P-C4' energy: -118.834 flat angles P-C4'-P energy: -67.541 tors. eta vs tors. theta energy: -152.914 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 933 Temperature: 1.150000 Total energy: -1604.158865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.158865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.498795 (E_RNA) where: Base-Base interactions energy: -1108.934 where: short stacking energy: -488.095 Base-Backbone interact. energy: -0.894 local terms energy: -496.671408 where: bonds (distance) C4'-P energy: -95.051 bonds (distance) P-C4' energy: -95.339 flat angles C4'-P-C4' energy: -102.130 flat angles P-C4'-P energy: -65.189 tors. eta vs tors. theta energy: -138.963 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 933 Temperature: 1.200000 Total energy: -1393.429104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.429104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.555041 (E_RNA) where: Base-Base interactions energy: -942.000 where: short stacking energy: -381.883 Base-Backbone interact. energy: -0.636 local terms energy: -455.918787 where: bonds (distance) C4'-P energy: -115.877 bonds (distance) P-C4' energy: -85.844 flat angles C4'-P-C4' energy: -93.771 flat angles P-C4'-P energy: -55.811 tors. eta vs tors. theta energy: -104.616 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 933 Temperature: 1.250000 Total energy: -1394.036159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.036159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.565347 (E_RNA) where: Base-Base interactions energy: -992.992 where: short stacking energy: -401.689 Base-Backbone interact. energy: 1.204 local terms energy: -405.777005 where: bonds (distance) C4'-P energy: -74.391 bonds (distance) P-C4' energy: -83.290 flat angles C4'-P-C4' energy: -100.387 flat angles P-C4'-P energy: -49.861 tors. eta vs tors. theta energy: -97.847 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 933 Temperature: 1.300000 Total energy: -1322.774481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.774481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.193868 (E_RNA) where: Base-Base interactions energy: -910.558 where: short stacking energy: -358.952 Base-Backbone interact. energy: -2.059 local terms energy: -418.576815 where: bonds (distance) C4'-P energy: -79.668 bonds (distance) P-C4' energy: -94.972 flat angles C4'-P-C4' energy: -95.155 flat angles P-C4'-P energy: -59.651 tors. eta vs tors. theta energy: -89.132 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 933 Temperature: 1.350000 Total energy: -1194.090176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.090176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.586047 (E_RNA) where: Base-Base interactions energy: -826.475 where: short stacking energy: -333.406 Base-Backbone interact. energy: -2.408 local terms energy: -372.702697 where: bonds (distance) C4'-P energy: -84.287 bonds (distance) P-C4' energy: -73.451 flat angles C4'-P-C4' energy: -91.406 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -76.872 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 934 Temperature: 0.900000 Total energy: -1894.768553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.768553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.941634 (E_RNA) where: Base-Base interactions energy: -1324.065 where: short stacking energy: -581.794 Base-Backbone interact. energy: 0.433 local terms energy: -579.309616 where: bonds (distance) C4'-P energy: -91.758 bonds (distance) P-C4' energy: -105.700 flat angles C4'-P-C4' energy: -128.557 flat angles P-C4'-P energy: -79.679 tors. eta vs tors. theta energy: -173.616 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 934 Temperature: 0.950000 Total energy: -1822.166589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.166589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.592222 (E_RNA) where: Base-Base interactions energy: -1284.443 where: short stacking energy: -512.687 Base-Backbone interact. energy: -2.762 local terms energy: -537.387363 where: bonds (distance) C4'-P energy: -96.246 bonds (distance) P-C4' energy: -89.338 flat angles C4'-P-C4' energy: -104.977 flat angles P-C4'-P energy: -92.570 tors. eta vs tors. theta energy: -154.256 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 934 Temperature: 1.000000 Total energy: -1705.777976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.777976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.543287 (E_RNA) where: Base-Base interactions energy: -1168.581 where: short stacking energy: -501.004 Base-Backbone interact. energy: -4.110 local terms energy: -533.852342 where: bonds (distance) C4'-P energy: -99.111 bonds (distance) P-C4' energy: -108.676 flat angles C4'-P-C4' energy: -111.821 flat angles P-C4'-P energy: -72.404 tors. eta vs tors. theta energy: -141.841 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 934 Temperature: 1.050000 Total energy: -1754.844846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.844846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.185472 (E_RNA) where: Base-Base interactions energy: -1252.245 where: short stacking energy: -504.850 Base-Backbone interact. energy: -1.776 local terms energy: -512.164455 where: bonds (distance) C4'-P energy: -83.255 bonds (distance) P-C4' energy: -93.413 flat angles C4'-P-C4' energy: -108.656 flat angles P-C4'-P energy: -72.467 tors. eta vs tors. theta energy: -154.374 Dist. restrs. and SS energy: 11.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 934 Temperature: 1.100000 Total energy: -1648.234905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.234905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.848960 (E_RNA) where: Base-Base interactions energy: -1141.973 where: short stacking energy: -498.321 Base-Backbone interact. energy: -2.256 local terms energy: -505.620047 where: bonds (distance) C4'-P energy: -82.878 bonds (distance) P-C4' energy: -104.579 flat angles C4'-P-C4' energy: -98.291 flat angles P-C4'-P energy: -70.512 tors. eta vs tors. theta energy: -149.360 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 934 Temperature: 1.150000 Total energy: -1554.136316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.136316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.950033 (E_RNA) where: Base-Base interactions energy: -1039.025 where: short stacking energy: -444.271 Base-Backbone interact. energy: -1.998 local terms energy: -514.927154 where: bonds (distance) C4'-P energy: -86.701 bonds (distance) P-C4' energy: -106.505 flat angles C4'-P-C4' energy: -119.190 flat angles P-C4'-P energy: -71.600 tors. eta vs tors. theta energy: -130.932 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 934 Temperature: 1.200000 Total energy: -1438.054507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.054507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.261411 (E_RNA) where: Base-Base interactions energy: -997.418 where: short stacking energy: -404.889 Base-Backbone interact. energy: -3.161 local terms energy: -439.682921 where: bonds (distance) C4'-P energy: -89.719 bonds (distance) P-C4' energy: -93.020 flat angles C4'-P-C4' energy: -94.755 flat angles P-C4'-P energy: -55.183 tors. eta vs tors. theta energy: -107.006 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 934 Temperature: 1.250000 Total energy: -1361.728336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.728336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.272430 (E_RNA) where: Base-Base interactions energy: -974.192 where: short stacking energy: -390.563 Base-Backbone interact. energy: 0.569 local terms energy: -396.648952 where: bonds (distance) C4'-P energy: -68.972 bonds (distance) P-C4' energy: -80.197 flat angles C4'-P-C4' energy: -94.353 flat angles P-C4'-P energy: -55.286 tors. eta vs tors. theta energy: -97.842 Dist. restrs. and SS energy: 8.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 934 Temperature: 1.300000 Total energy: -1345.389728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.389728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.725923 (E_RNA) where: Base-Base interactions energy: -941.144 where: short stacking energy: -370.829 Base-Backbone interact. energy: 0.731 local terms energy: -410.312650 where: bonds (distance) C4'-P energy: -85.309 bonds (distance) P-C4' energy: -85.106 flat angles C4'-P-C4' energy: -90.683 flat angles P-C4'-P energy: -49.722 tors. eta vs tors. theta energy: -99.493 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 934 Temperature: 1.350000 Total energy: -1167.384814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.384814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.940363 (E_RNA) where: Base-Base interactions energy: -811.573 where: short stacking energy: -327.898 Base-Backbone interact. energy: 6.164 local terms energy: -375.531373 where: bonds (distance) C4'-P energy: -63.062 bonds (distance) P-C4' energy: -82.224 flat angles C4'-P-C4' energy: -89.644 flat angles P-C4'-P energy: -74.286 tors. eta vs tors. theta energy: -66.315 Dist. restrs. and SS energy: 13.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 935 Temperature: 0.900000 Total energy: -1905.279232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.279232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.943648 (E_RNA) where: Base-Base interactions energy: -1309.543 where: short stacking energy: -575.932 Base-Backbone interact. energy: -2.417 local terms energy: -600.983925 where: bonds (distance) C4'-P energy: -105.489 bonds (distance) P-C4' energy: -112.461 flat angles C4'-P-C4' energy: -126.695 flat angles P-C4'-P energy: -80.457 tors. eta vs tors. theta energy: -175.882 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 935 Temperature: 0.950000 Total energy: -1818.863724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.863724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.982117 (E_RNA) where: Base-Base interactions energy: -1276.231 where: short stacking energy: -514.481 Base-Backbone interact. energy: -3.088 local terms energy: -542.662342 where: bonds (distance) C4'-P energy: -108.423 bonds (distance) P-C4' energy: -104.165 flat angles C4'-P-C4' energy: -106.162 flat angles P-C4'-P energy: -85.013 tors. eta vs tors. theta energy: -138.899 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 935 Temperature: 1.000000 Total energy: -1692.916212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.916212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.444376 (E_RNA) where: Base-Base interactions energy: -1173.461 where: short stacking energy: -479.365 Base-Backbone interact. energy: 2.033 local terms energy: -523.016472 where: bonds (distance) C4'-P energy: -92.881 bonds (distance) P-C4' energy: -107.483 flat angles C4'-P-C4' energy: -111.913 flat angles P-C4'-P energy: -73.383 tors. eta vs tors. theta energy: -137.357 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 935 Temperature: 1.050000 Total energy: -1727.810068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.810068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.582111 (E_RNA) where: Base-Base interactions energy: -1218.779 where: short stacking energy: -476.014 Base-Backbone interact. energy: -3.586 local terms energy: -516.216949 where: bonds (distance) C4'-P energy: -95.778 bonds (distance) P-C4' energy: -99.539 flat angles C4'-P-C4' energy: -106.010 flat angles P-C4'-P energy: -76.217 tors. eta vs tors. theta energy: -138.674 Dist. restrs. and SS energy: 10.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 935 Temperature: 1.100000 Total energy: -1634.009154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.009154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.859076 (E_RNA) where: Base-Base interactions energy: -1163.329 where: short stacking energy: -495.646 Base-Backbone interact. energy: -2.556 local terms energy: -469.974413 where: bonds (distance) C4'-P energy: -82.010 bonds (distance) P-C4' energy: -79.907 flat angles C4'-P-C4' energy: -99.968 flat angles P-C4'-P energy: -60.500 tors. eta vs tors. theta energy: -147.591 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 935 Temperature: 1.150000 Total energy: -1546.692005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.692005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.839866 (E_RNA) where: Base-Base interactions energy: -1080.731 where: short stacking energy: -444.345 Base-Backbone interact. energy: -0.619 local terms energy: -466.490134 where: bonds (distance) C4'-P energy: -92.133 bonds (distance) P-C4' energy: -86.903 flat angles C4'-P-C4' energy: -103.349 flat angles P-C4'-P energy: -64.977 tors. eta vs tors. theta energy: -119.127 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 935 Temperature: 1.200000 Total energy: -1430.503464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.503464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.723256 (E_RNA) where: Base-Base interactions energy: -1006.097 where: short stacking energy: -413.139 Base-Backbone interact. energy: 2.108 local terms energy: -433.734621 where: bonds (distance) C4'-P energy: -71.511 bonds (distance) P-C4' energy: -80.116 flat angles C4'-P-C4' energy: -112.494 flat angles P-C4'-P energy: -58.496 tors. eta vs tors. theta energy: -111.117 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 935 Temperature: 1.250000 Total energy: -1381.257530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.257530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.053384 (E_RNA) where: Base-Base interactions energy: -963.288 where: short stacking energy: -408.078 Base-Backbone interact. energy: 9.115 local terms energy: -434.880544 where: bonds (distance) C4'-P energy: -94.358 bonds (distance) P-C4' energy: -73.837 flat angles C4'-P-C4' energy: -100.636 flat angles P-C4'-P energy: -55.532 tors. eta vs tors. theta energy: -110.519 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 935 Temperature: 1.300000 Total energy: -1349.329259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.329259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.981522 (E_RNA) where: Base-Base interactions energy: -934.372 where: short stacking energy: -374.144 Base-Backbone interact. energy: 1.175 local terms energy: -418.784220 where: bonds (distance) C4'-P energy: -90.744 bonds (distance) P-C4' energy: -95.809 flat angles C4'-P-C4' energy: -90.635 flat angles P-C4'-P energy: -54.314 tors. eta vs tors. theta energy: -87.284 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 935 Temperature: 1.350000 Total energy: -1250.548464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.548464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.321233 (E_RNA) where: Base-Base interactions energy: -884.229 where: short stacking energy: -344.240 Base-Backbone interact. energy: 2.395 local terms energy: -373.487219 where: bonds (distance) C4'-P energy: -75.506 bonds (distance) P-C4' energy: -66.756 flat angles C4'-P-C4' energy: -92.013 flat angles P-C4'-P energy: -51.898 tors. eta vs tors. theta energy: -87.313 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 936 Temperature: 0.900000 Total energy: -1850.761040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.761040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.980855 (E_RNA) where: Base-Base interactions energy: -1297.058 where: short stacking energy: -534.377 Base-Backbone interact. energy: -1.451 local terms energy: -555.471832 where: bonds (distance) C4'-P energy: -105.037 bonds (distance) P-C4' energy: -104.701 flat angles C4'-P-C4' energy: -116.989 flat angles P-C4'-P energy: -82.859 tors. eta vs tors. theta energy: -145.886 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 936 Temperature: 0.950000 Total energy: -1854.190309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.190309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.495855 (E_RNA) where: Base-Base interactions energy: -1287.837 where: short stacking energy: -559.799 Base-Backbone interact. energy: -1.978 local terms energy: -571.680302 where: bonds (distance) C4'-P energy: -104.177 bonds (distance) P-C4' energy: -110.656 flat angles C4'-P-C4' energy: -119.710 flat angles P-C4'-P energy: -68.258 tors. eta vs tors. theta energy: -168.880 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 936 Temperature: 1.000000 Total energy: -1715.682615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.682615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.343710 (E_RNA) where: Base-Base interactions energy: -1178.274 where: short stacking energy: -495.250 Base-Backbone interact. energy: -0.890 local terms energy: -539.179834 where: bonds (distance) C4'-P energy: -98.132 bonds (distance) P-C4' energy: -95.418 flat angles C4'-P-C4' energy: -115.775 flat angles P-C4'-P energy: -85.179 tors. eta vs tors. theta energy: -144.676 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 936 Temperature: 1.050000 Total energy: -1749.386953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.386953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.339623 (E_RNA) where: Base-Base interactions energy: -1260.108 where: short stacking energy: -513.544 Base-Backbone interact. energy: -0.519 local terms energy: -496.712342 where: bonds (distance) C4'-P energy: -86.311 bonds (distance) P-C4' energy: -90.149 flat angles C4'-P-C4' energy: -107.130 flat angles P-C4'-P energy: -66.008 tors. eta vs tors. theta energy: -147.115 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 936 Temperature: 1.100000 Total energy: -1653.459304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.459304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.604170 (E_RNA) where: Base-Base interactions energy: -1136.825 where: short stacking energy: -479.417 Base-Backbone interact. energy: -2.307 local terms energy: -516.472727 where: bonds (distance) C4'-P energy: -90.556 bonds (distance) P-C4' energy: -90.600 flat angles C4'-P-C4' energy: -118.844 flat angles P-C4'-P energy: -63.920 tors. eta vs tors. theta energy: -152.553 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 936 Temperature: 1.150000 Total energy: -1562.102538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.102538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.181352 (E_RNA) where: Base-Base interactions energy: -1112.171 where: short stacking energy: -462.105 Base-Backbone interact. energy: 2.351 local terms energy: -453.361066 where: bonds (distance) C4'-P energy: -86.158 bonds (distance) P-C4' energy: -88.493 flat angles C4'-P-C4' energy: -88.403 flat angles P-C4'-P energy: -74.188 tors. eta vs tors. theta energy: -116.119 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 936 Temperature: 1.200000 Total energy: -1448.974502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.974502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.388893 (E_RNA) where: Base-Base interactions energy: -989.997 where: short stacking energy: -396.439 Base-Backbone interact. energy: -2.128 local terms energy: -462.263929 where: bonds (distance) C4'-P energy: -80.878 bonds (distance) P-C4' energy: -97.821 flat angles C4'-P-C4' energy: -107.708 flat angles P-C4'-P energy: -58.180 tors. eta vs tors. theta energy: -117.677 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 936 Temperature: 1.250000 Total energy: -1388.246547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.246547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.948113 (E_RNA) where: Base-Base interactions energy: -953.809 where: short stacking energy: -401.544 Base-Backbone interact. energy: -1.893 local terms energy: -442.246494 where: bonds (distance) C4'-P energy: -74.663 bonds (distance) P-C4' energy: -92.197 flat angles C4'-P-C4' energy: -111.528 flat angles P-C4'-P energy: -58.743 tors. eta vs tors. theta energy: -105.115 Dist. restrs. and SS energy: 9.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 936 Temperature: 1.300000 Total energy: -1328.073513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.073513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.020602 (E_RNA) where: Base-Base interactions energy: -912.000 where: short stacking energy: -354.236 Base-Backbone interact. energy: -4.125 local terms energy: -413.895611 where: bonds (distance) C4'-P energy: -100.299 bonds (distance) P-C4' energy: -84.074 flat angles C4'-P-C4' energy: -87.680 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -105.006 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 936 Temperature: 1.350000 Total energy: -1233.216421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.216421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.179481 (E_RNA) where: Base-Base interactions energy: -883.036 where: short stacking energy: -339.829 Base-Backbone interact. energy: 5.336 local terms energy: -357.478750 where: bonds (distance) C4'-P energy: -70.521 bonds (distance) P-C4' energy: -82.502 flat angles C4'-P-C4' energy: -75.417 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -84.220 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 937 Temperature: 0.900000 Total energy: -1860.324858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.324858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.392315 (E_RNA) where: Base-Base interactions energy: -1299.998 where: short stacking energy: -536.045 Base-Backbone interact. energy: -3.572 local terms energy: -560.821875 where: bonds (distance) C4'-P energy: -112.473 bonds (distance) P-C4' energy: -104.221 flat angles C4'-P-C4' energy: -108.180 flat angles P-C4'-P energy: -83.470 tors. eta vs tors. theta energy: -152.478 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 937 Temperature: 0.950000 Total energy: -1884.620413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.620413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.597787 (E_RNA) where: Base-Base interactions energy: -1299.087 where: short stacking energy: -569.205 Base-Backbone interact. energy: -0.874 local terms energy: -591.636694 where: bonds (distance) C4'-P energy: -102.663 bonds (distance) P-C4' energy: -108.784 flat angles C4'-P-C4' energy: -123.813 flat angles P-C4'-P energy: -85.170 tors. eta vs tors. theta energy: -171.206 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 937 Temperature: 1.000000 Total energy: -1702.298624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.298624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.554225 (E_RNA) where: Base-Base interactions energy: -1173.700 where: short stacking energy: -470.871 Base-Backbone interact. energy: -4.557 local terms energy: -525.297305 where: bonds (distance) C4'-P energy: -102.407 bonds (distance) P-C4' energy: -91.516 flat angles C4'-P-C4' energy: -109.134 flat angles P-C4'-P energy: -85.271 tors. eta vs tors. theta energy: -136.969 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 937 Temperature: 1.050000 Total energy: -1731.690418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.690418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.336709 (E_RNA) where: Base-Base interactions energy: -1215.292 where: short stacking energy: -487.784 Base-Backbone interact. energy: -2.956 local terms energy: -524.088443 where: bonds (distance) C4'-P energy: -95.781 bonds (distance) P-C4' energy: -103.416 flat angles C4'-P-C4' energy: -102.723 flat angles P-C4'-P energy: -73.029 tors. eta vs tors. theta energy: -149.139 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 937 Temperature: 1.100000 Total energy: -1712.954365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.954365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.110772 (E_RNA) where: Base-Base interactions energy: -1176.367 where: short stacking energy: -515.267 Base-Backbone interact. energy: -2.514 local terms energy: -535.230000 where: bonds (distance) C4'-P energy: -95.622 bonds (distance) P-C4' energy: -114.151 flat angles C4'-P-C4' energy: -102.642 flat angles P-C4'-P energy: -65.844 tors. eta vs tors. theta energy: -156.970 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 937 Temperature: 1.150000 Total energy: -1561.476532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.476532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.837149 (E_RNA) where: Base-Base interactions energy: -1090.104 where: short stacking energy: -451.318 Base-Backbone interact. energy: 7.870 local terms energy: -480.603778 where: bonds (distance) C4'-P energy: -88.232 bonds (distance) P-C4' energy: -91.473 flat angles C4'-P-C4' energy: -108.325 flat angles P-C4'-P energy: -63.242 tors. eta vs tors. theta energy: -129.331 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 937 Temperature: 1.200000 Total energy: -1464.963671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.963671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.998754 (E_RNA) where: Base-Base interactions energy: -1028.460 where: short stacking energy: -404.524 Base-Backbone interact. energy: -2.230 local terms energy: -440.308686 where: bonds (distance) C4'-P energy: -74.651 bonds (distance) P-C4' energy: -74.843 flat angles C4'-P-C4' energy: -111.424 flat angles P-C4'-P energy: -71.630 tors. eta vs tors. theta energy: -107.761 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 937 Temperature: 1.250000 Total energy: -1386.360889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.360889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.442664 (E_RNA) where: Base-Base interactions energy: -957.533 where: short stacking energy: -382.725 Base-Backbone interact. energy: 0.149 local terms energy: -436.058613 where: bonds (distance) C4'-P energy: -69.758 bonds (distance) P-C4' energy: -87.155 flat angles C4'-P-C4' energy: -107.762 flat angles P-C4'-P energy: -72.147 tors. eta vs tors. theta energy: -99.237 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 937 Temperature: 1.300000 Total energy: -1297.174644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.174644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.269438 (E_RNA) where: Base-Base interactions energy: -907.630 where: short stacking energy: -374.248 Base-Backbone interact. energy: 11.114 local terms energy: -404.753230 where: bonds (distance) C4'-P energy: -92.831 bonds (distance) P-C4' energy: -85.915 flat angles C4'-P-C4' energy: -86.343 flat angles P-C4'-P energy: -50.214 tors. eta vs tors. theta energy: -89.451 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 937 Temperature: 1.350000 Total energy: -1230.123255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.123255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.245551 (E_RNA) where: Base-Base interactions energy: -847.889 where: short stacking energy: -344.547 Base-Backbone interact. energy: -3.414 local terms energy: -386.942085 where: bonds (distance) C4'-P energy: -71.508 bonds (distance) P-C4' energy: -80.445 flat angles C4'-P-C4' energy: -90.562 flat angles P-C4'-P energy: -58.633 tors. eta vs tors. theta energy: -85.794 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 938 Temperature: 0.900000 Total energy: -1877.914144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.914144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.384410 (E_RNA) where: Base-Base interactions energy: -1321.147 where: short stacking energy: -546.866 Base-Backbone interact. energy: -3.487 local terms energy: -554.751142 where: bonds (distance) C4'-P energy: -103.374 bonds (distance) P-C4' energy: -110.742 flat angles C4'-P-C4' energy: -114.767 flat angles P-C4'-P energy: -77.033 tors. eta vs tors. theta energy: -148.834 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 938 Temperature: 0.950000 Total energy: -1885.845989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.845989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.827956 (E_RNA) where: Base-Base interactions energy: -1325.218 where: short stacking energy: -576.996 Base-Backbone interact. energy: 3.088 local terms energy: -571.697975 where: bonds (distance) C4'-P energy: -101.265 bonds (distance) P-C4' energy: -94.851 flat angles C4'-P-C4' energy: -116.172 flat angles P-C4'-P energy: -84.358 tors. eta vs tors. theta energy: -175.052 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 938 Temperature: 1.000000 Total energy: -1726.105958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.105958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.219529 (E_RNA) where: Base-Base interactions energy: -1173.985 where: short stacking energy: -506.960 Base-Backbone interact. energy: 0.269 local terms energy: -553.504147 where: bonds (distance) C4'-P energy: -98.050 bonds (distance) P-C4' energy: -102.978 flat angles C4'-P-C4' energy: -126.699 flat angles P-C4'-P energy: -71.903 tors. eta vs tors. theta energy: -153.873 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 938 Temperature: 1.050000 Total energy: -1699.150377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.150377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.803706 (E_RNA) where: Base-Base interactions energy: -1201.799 where: short stacking energy: -490.879 Base-Backbone interact. energy: 0.840 local terms energy: -508.844131 where: bonds (distance) C4'-P energy: -85.431 bonds (distance) P-C4' energy: -91.327 flat angles C4'-P-C4' energy: -112.330 flat angles P-C4'-P energy: -70.566 tors. eta vs tors. theta energy: -149.191 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 938 Temperature: 1.100000 Total energy: -1657.033741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.033741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.363318 (E_RNA) where: Base-Base interactions energy: -1142.266 where: short stacking energy: -471.088 Base-Backbone interact. energy: -1.638 local terms energy: -514.460133 where: bonds (distance) C4'-P energy: -96.344 bonds (distance) P-C4' energy: -99.289 flat angles C4'-P-C4' energy: -107.185 flat angles P-C4'-P energy: -66.617 tors. eta vs tors. theta energy: -145.024 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 938 Temperature: 1.150000 Total energy: -1538.491808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.491808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.629377 (E_RNA) where: Base-Base interactions energy: -1088.938 where: short stacking energy: -435.768 Base-Backbone interact. energy: 2.209 local terms energy: -453.900272 where: bonds (distance) C4'-P energy: -82.592 bonds (distance) P-C4' energy: -78.709 flat angles C4'-P-C4' energy: -106.656 flat angles P-C4'-P energy: -71.297 tors. eta vs tors. theta energy: -114.646 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 938 Temperature: 1.200000 Total energy: -1458.343879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.343879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.556493 (E_RNA) where: Base-Base interactions energy: -1020.360 where: short stacking energy: -422.143 Base-Backbone interact. energy: -1.889 local terms energy: -445.306990 where: bonds (distance) C4'-P energy: -83.763 bonds (distance) P-C4' energy: -72.475 flat angles C4'-P-C4' energy: -109.708 flat angles P-C4'-P energy: -65.356 tors. eta vs tors. theta energy: -114.005 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 938 Temperature: 1.250000 Total energy: -1376.712518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.712518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.781136 (E_RNA) where: Base-Base interactions energy: -951.951 where: short stacking energy: -397.566 Base-Backbone interact. energy: 0.586 local terms energy: -432.417008 where: bonds (distance) C4'-P energy: -87.542 bonds (distance) P-C4' energy: -91.235 flat angles C4'-P-C4' energy: -85.894 flat angles P-C4'-P energy: -66.439 tors. eta vs tors. theta energy: -101.307 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 938 Temperature: 1.300000 Total energy: -1353.896591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.896591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.621119 (E_RNA) where: Base-Base interactions energy: -926.422 where: short stacking energy: -371.452 Base-Backbone interact. energy: 3.323 local terms energy: -432.522276 where: bonds (distance) C4'-P energy: -78.591 bonds (distance) P-C4' energy: -106.990 flat angles C4'-P-C4' energy: -89.134 flat angles P-C4'-P energy: -61.082 tors. eta vs tors. theta energy: -96.726 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 938 Temperature: 1.350000 Total energy: -1203.491788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.491788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.502526 (E_RNA) where: Base-Base interactions energy: -844.136 where: short stacking energy: -345.322 Base-Backbone interact. energy: -0.972 local terms energy: -368.394439 where: bonds (distance) C4'-P energy: -65.388 bonds (distance) P-C4' energy: -96.997 flat angles C4'-P-C4' energy: -70.792 flat angles P-C4'-P energy: -52.973 tors. eta vs tors. theta energy: -82.244 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 939 Temperature: 0.900000 Total energy: -1848.323965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.323965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.541541 (E_RNA) where: Base-Base interactions energy: -1306.925 where: short stacking energy: -534.112 Base-Backbone interact. energy: 0.169 local terms energy: -542.786130 where: bonds (distance) C4'-P energy: -91.557 bonds (distance) P-C4' energy: -97.051 flat angles C4'-P-C4' energy: -117.897 flat angles P-C4'-P energy: -84.303 tors. eta vs tors. theta energy: -151.977 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 939 Temperature: 0.950000 Total energy: -1863.959695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.959695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.303447 (E_RNA) where: Base-Base interactions energy: -1309.479 where: short stacking energy: -565.554 Base-Backbone interact. energy: -0.897 local terms energy: -559.927428 where: bonds (distance) C4'-P energy: -95.217 bonds (distance) P-C4' energy: -98.270 flat angles C4'-P-C4' energy: -116.766 flat angles P-C4'-P energy: -79.876 tors. eta vs tors. theta energy: -169.799 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 939 Temperature: 1.000000 Total energy: -1680.117371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.117371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.957406 (E_RNA) where: Base-Base interactions energy: -1152.574 where: short stacking energy: -480.021 Base-Backbone interact. energy: -4.678 local terms energy: -524.705557 where: bonds (distance) C4'-P energy: -102.686 bonds (distance) P-C4' energy: -109.740 flat angles C4'-P-C4' energy: -116.548 flat angles P-C4'-P energy: -71.675 tors. eta vs tors. theta energy: -124.057 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 939 Temperature: 1.050000 Total energy: -1664.315384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.315384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.810529 (E_RNA) where: Base-Base interactions energy: -1180.060 where: short stacking energy: -503.348 Base-Backbone interact. energy: -2.211 local terms energy: -495.539191 where: bonds (distance) C4'-P energy: -83.395 bonds (distance) P-C4' energy: -96.795 flat angles C4'-P-C4' energy: -107.170 flat angles P-C4'-P energy: -58.429 tors. eta vs tors. theta energy: -149.749 Dist. restrs. and SS energy: 13.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 939 Temperature: 1.100000 Total energy: -1677.403471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.403471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.346333 (E_RNA) where: Base-Base interactions energy: -1169.049 where: short stacking energy: -494.608 Base-Backbone interact. energy: -0.017 local terms energy: -510.280044 where: bonds (distance) C4'-P energy: -89.649 bonds (distance) P-C4' energy: -98.271 flat angles C4'-P-C4' energy: -99.636 flat angles P-C4'-P energy: -71.532 tors. eta vs tors. theta energy: -151.192 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 939 Temperature: 1.150000 Total energy: -1573.751084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.751084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.691670 (E_RNA) where: Base-Base interactions energy: -1081.543 where: short stacking energy: -456.741 Base-Backbone interact. energy: -1.770 local terms energy: -492.378702 where: bonds (distance) C4'-P energy: -88.432 bonds (distance) P-C4' energy: -95.775 flat angles C4'-P-C4' energy: -105.562 flat angles P-C4'-P energy: -76.171 tors. eta vs tors. theta energy: -126.439 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 939 Temperature: 1.200000 Total energy: -1424.863442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.863442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.916743 (E_RNA) where: Base-Base interactions energy: -984.279 where: short stacking energy: -385.097 Base-Backbone interact. energy: -0.088 local terms energy: -445.549555 where: bonds (distance) C4'-P energy: -83.741 bonds (distance) P-C4' energy: -88.281 flat angles C4'-P-C4' energy: -93.770 flat angles P-C4'-P energy: -61.455 tors. eta vs tors. theta energy: -118.304 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 939 Temperature: 1.250000 Total energy: -1420.822462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.822462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.007523 (E_RNA) where: Base-Base interactions energy: -995.461 where: short stacking energy: -406.070 Base-Backbone interact. energy: -0.450 local terms energy: -435.096328 where: bonds (distance) C4'-P energy: -81.685 bonds (distance) P-C4' energy: -89.015 flat angles C4'-P-C4' energy: -95.261 flat angles P-C4'-P energy: -61.473 tors. eta vs tors. theta energy: -107.661 Dist. restrs. and SS energy: 10.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 939 Temperature: 1.300000 Total energy: -1269.051020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.051020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.349621 (E_RNA) where: Base-Base interactions energy: -896.447 where: short stacking energy: -363.019 Base-Backbone interact. energy: 1.985 local terms energy: -379.888402 where: bonds (distance) C4'-P energy: -64.288 bonds (distance) P-C4' energy: -77.209 flat angles C4'-P-C4' energy: -101.640 flat angles P-C4'-P energy: -48.712 tors. eta vs tors. theta energy: -88.039 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 939 Temperature: 1.350000 Total energy: -1224.782285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.782285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.428948 (E_RNA) where: Base-Base interactions energy: -831.854 where: short stacking energy: -343.632 Base-Backbone interact. energy: -4.231 local terms energy: -399.344756 where: bonds (distance) C4'-P energy: -83.328 bonds (distance) P-C4' energy: -84.263 flat angles C4'-P-C4' energy: -91.500 flat angles P-C4'-P energy: -53.014 tors. eta vs tors. theta energy: -87.240 Dist. restrs. and SS energy: 10.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 940 Temperature: 0.900000 Total energy: -1897.627659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.627659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.055051 (E_RNA) where: Base-Base interactions energy: -1336.826 where: short stacking energy: -570.274 Base-Backbone interact. energy: -1.089 local terms energy: -567.140206 where: bonds (distance) C4'-P energy: -105.377 bonds (distance) P-C4' energy: -85.916 flat angles C4'-P-C4' energy: -124.788 flat angles P-C4'-P energy: -81.724 tors. eta vs tors. theta energy: -169.336 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 940 Temperature: 0.950000 Total energy: -1822.697324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.697324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.919203 (E_RNA) where: Base-Base interactions energy: -1284.658 where: short stacking energy: -530.213 Base-Backbone interact. energy: -2.606 local terms energy: -538.655174 where: bonds (distance) C4'-P energy: -84.361 bonds (distance) P-C4' energy: -110.304 flat angles C4'-P-C4' energy: -112.134 flat angles P-C4'-P energy: -73.355 tors. eta vs tors. theta energy: -158.502 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 940 Temperature: 1.000000 Total energy: -1676.356629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.356629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.667702 (E_RNA) where: Base-Base interactions energy: -1153.684 where: short stacking energy: -476.501 Base-Backbone interact. energy: -1.774 local terms energy: -523.209587 where: bonds (distance) C4'-P energy: -99.248 bonds (distance) P-C4' energy: -110.802 flat angles C4'-P-C4' energy: -103.794 flat angles P-C4'-P energy: -76.527 tors. eta vs tors. theta energy: -132.839 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 940 Temperature: 1.050000 Total energy: -1710.347334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.347334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.537363 (E_RNA) where: Base-Base interactions energy: -1215.164 where: short stacking energy: -492.655 Base-Backbone interact. energy: 1.685 local terms energy: -511.058990 where: bonds (distance) C4'-P energy: -89.767 bonds (distance) P-C4' energy: -107.702 flat angles C4'-P-C4' energy: -108.959 flat angles P-C4'-P energy: -66.038 tors. eta vs tors. theta energy: -138.593 Dist. restrs. and SS energy: 14.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 940 Temperature: 1.100000 Total energy: -1639.870579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.870579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.344984 (E_RNA) where: Base-Base interactions energy: -1124.576 where: short stacking energy: -459.591 Base-Backbone interact. energy: -2.127 local terms energy: -515.642441 where: bonds (distance) C4'-P energy: -100.336 bonds (distance) P-C4' energy: -90.481 flat angles C4'-P-C4' energy: -100.088 flat angles P-C4'-P energy: -74.958 tors. eta vs tors. theta energy: -149.779 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 940 Temperature: 1.150000 Total energy: -1568.246263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.246263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.209822 (E_RNA) where: Base-Base interactions energy: -1110.383 where: short stacking energy: -449.875 Base-Backbone interact. energy: 2.123 local terms energy: -461.949306 where: bonds (distance) C4'-P energy: -82.522 bonds (distance) P-C4' energy: -105.933 flat angles C4'-P-C4' energy: -101.358 flat angles P-C4'-P energy: -56.691 tors. eta vs tors. theta energy: -115.446 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 940 Temperature: 1.200000 Total energy: -1444.592366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.592366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.790839 (E_RNA) where: Base-Base interactions energy: -994.684 where: short stacking energy: -415.044 Base-Backbone interact. energy: -2.696 local terms energy: -449.411449 where: bonds (distance) C4'-P energy: -85.407 bonds (distance) P-C4' energy: -90.164 flat angles C4'-P-C4' energy: -107.583 flat angles P-C4'-P energy: -65.660 tors. eta vs tors. theta energy: -100.597 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 940 Temperature: 1.250000 Total energy: -1389.769182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.769182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.209318 (E_RNA) where: Base-Base interactions energy: -986.818 where: short stacking energy: -389.758 Base-Backbone interact. energy: -1.686 local terms energy: -411.705440 where: bonds (distance) C4'-P energy: -85.666 bonds (distance) P-C4' energy: -79.458 flat angles C4'-P-C4' energy: -91.594 flat angles P-C4'-P energy: -52.301 tors. eta vs tors. theta energy: -102.686 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 940 Temperature: 1.300000 Total energy: -1273.025271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.025271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.258380 (E_RNA) where: Base-Base interactions energy: -896.972 where: short stacking energy: -346.833 Base-Backbone interact. energy: -2.219 local terms energy: -377.066934 where: bonds (distance) C4'-P energy: -57.974 bonds (distance) P-C4' energy: -79.043 flat angles C4'-P-C4' energy: -101.410 flat angles P-C4'-P energy: -56.180 tors. eta vs tors. theta energy: -82.460 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 940 Temperature: 1.350000 Total energy: -1199.298000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.298000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.560673 (E_RNA) where: Base-Base interactions energy: -821.854 where: short stacking energy: -323.631 Base-Backbone interact. energy: 0.941 local terms energy: -385.647630 where: bonds (distance) C4'-P energy: -77.064 bonds (distance) P-C4' energy: -79.559 flat angles C4'-P-C4' energy: -93.278 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -82.963 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 941 Temperature: 0.900000 Total energy: -1891.902731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.902731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.438800 (E_RNA) where: Base-Base interactions energy: -1316.805 where: short stacking energy: -578.839 Base-Backbone interact. energy: 0.159 local terms energy: -582.792470 where: bonds (distance) C4'-P energy: -104.323 bonds (distance) P-C4' energy: -99.050 flat angles C4'-P-C4' energy: -122.483 flat angles P-C4'-P energy: -86.911 tors. eta vs tors. theta energy: -170.025 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 941 Temperature: 0.950000 Total energy: -1815.410017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.410017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.266149 (E_RNA) where: Base-Base interactions energy: -1266.279 where: short stacking energy: -528.249 Base-Backbone interact. energy: -3.382 local terms energy: -547.604509 where: bonds (distance) C4'-P energy: -103.919 bonds (distance) P-C4' energy: -93.975 flat angles C4'-P-C4' energy: -112.780 flat angles P-C4'-P energy: -82.041 tors. eta vs tors. theta energy: -154.889 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 941 Temperature: 1.000000 Total energy: -1693.998802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.998802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.965693 (E_RNA) where: Base-Base interactions energy: -1172.059 where: short stacking energy: -488.798 Base-Backbone interact. energy: 0.865 local terms energy: -524.771823 where: bonds (distance) C4'-P energy: -81.333 bonds (distance) P-C4' energy: -103.577 flat angles C4'-P-C4' energy: -113.148 flat angles P-C4'-P energy: -81.944 tors. eta vs tors. theta energy: -144.770 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 941 Temperature: 1.050000 Total energy: -1699.025118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.025118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.156177 (E_RNA) where: Base-Base interactions energy: -1172.914 where: short stacking energy: -531.092 Base-Backbone interact. energy: -1.501 local terms energy: -526.741012 where: bonds (distance) C4'-P energy: -92.532 bonds (distance) P-C4' energy: -98.357 flat angles C4'-P-C4' energy: -114.295 flat angles P-C4'-P energy: -71.494 tors. eta vs tors. theta energy: -150.063 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 941 Temperature: 1.100000 Total energy: -1665.890103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.890103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.710499 (E_RNA) where: Base-Base interactions energy: -1175.264 where: short stacking energy: -500.609 Base-Backbone interact. energy: -3.746 local terms energy: -499.700428 where: bonds (distance) C4'-P energy: -86.796 bonds (distance) P-C4' energy: -89.690 flat angles C4'-P-C4' energy: -104.814 flat angles P-C4'-P energy: -71.661 tors. eta vs tors. theta energy: -146.741 Dist. restrs. and SS energy: 12.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 941 Temperature: 1.150000 Total energy: -1554.053342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.053342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.673763 (E_RNA) where: Base-Base interactions energy: -1089.048 where: short stacking energy: -435.811 Base-Backbone interact. energy: 0.600 local terms energy: -467.225830 where: bonds (distance) C4'-P energy: -92.054 bonds (distance) P-C4' energy: -91.152 flat angles C4'-P-C4' energy: -97.047 flat angles P-C4'-P energy: -68.165 tors. eta vs tors. theta energy: -118.807 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 941 Temperature: 1.200000 Total energy: -1433.707856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.707856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.768461 (E_RNA) where: Base-Base interactions energy: -989.341 where: short stacking energy: -377.404 Base-Backbone interact. energy: -3.814 local terms energy: -443.613860 where: bonds (distance) C4'-P energy: -92.442 bonds (distance) P-C4' energy: -86.902 flat angles C4'-P-C4' energy: -93.752 flat angles P-C4'-P energy: -70.791 tors. eta vs tors. theta energy: -99.727 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 941 Temperature: 1.250000 Total energy: -1368.147365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.147365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.158297 (E_RNA) where: Base-Base interactions energy: -953.574 where: short stacking energy: -387.815 Base-Backbone interact. energy: 8.926 local terms energy: -425.510584 where: bonds (distance) C4'-P energy: -83.841 bonds (distance) P-C4' energy: -90.474 flat angles C4'-P-C4' energy: -90.952 flat angles P-C4'-P energy: -60.700 tors. eta vs tors. theta energy: -99.545 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 941 Temperature: 1.300000 Total energy: -1352.335122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.335122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.148471 (E_RNA) where: Base-Base interactions energy: -924.141 where: short stacking energy: -391.033 Base-Backbone interact. energy: -3.775 local terms energy: -440.232311 where: bonds (distance) C4'-P energy: -94.940 bonds (distance) P-C4' energy: -102.834 flat angles C4'-P-C4' energy: -96.471 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -105.124 Dist. restrs. and SS energy: 15.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 941 Temperature: 1.350000 Total energy: -1160.535650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.535650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.339451 (E_RNA) where: Base-Base interactions energy: -786.060 where: short stacking energy: -309.728 Base-Backbone interact. energy: 0.860 local terms energy: -382.139358 where: bonds (distance) C4'-P energy: -81.847 bonds (distance) P-C4' energy: -87.766 flat angles C4'-P-C4' energy: -73.343 flat angles P-C4'-P energy: -64.807 tors. eta vs tors. theta energy: -74.376 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 942 Temperature: 0.900000 Total energy: -1903.269813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.269813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.298709 (E_RNA) where: Base-Base interactions energy: -1330.137 where: short stacking energy: -572.557 Base-Backbone interact. energy: -3.089 local terms energy: -577.072731 where: bonds (distance) C4'-P energy: -96.308 bonds (distance) P-C4' energy: -105.258 flat angles C4'-P-C4' energy: -119.844 flat angles P-C4'-P energy: -78.003 tors. eta vs tors. theta energy: -177.660 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 942 Temperature: 0.950000 Total energy: -1829.628709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.628709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.747775 (E_RNA) where: Base-Base interactions energy: -1277.697 where: short stacking energy: -525.413 Base-Backbone interact. energy: 0.132 local terms energy: -555.183253 where: bonds (distance) C4'-P energy: -99.512 bonds (distance) P-C4' energy: -103.312 flat angles C4'-P-C4' energy: -115.702 flat angles P-C4'-P energy: -80.615 tors. eta vs tors. theta energy: -156.043 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 942 Temperature: 1.000000 Total energy: -1726.116839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.116839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.909587 (E_RNA) where: Base-Base interactions energy: -1202.006 where: short stacking energy: -505.138 Base-Backbone interact. energy: -2.662 local terms energy: -522.240941 where: bonds (distance) C4'-P energy: -87.368 bonds (distance) P-C4' energy: -85.193 flat angles C4'-P-C4' energy: -120.946 flat angles P-C4'-P energy: -74.752 tors. eta vs tors. theta energy: -153.982 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 942 Temperature: 1.050000 Total energy: -1695.128454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.128454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.329160 (E_RNA) where: Base-Base interactions energy: -1194.086 where: short stacking energy: -506.352 Base-Backbone interact. energy: -1.706 local terms energy: -501.536968 where: bonds (distance) C4'-P energy: -91.853 bonds (distance) P-C4' energy: -91.333 flat angles C4'-P-C4' energy: -97.488 flat angles P-C4'-P energy: -69.725 tors. eta vs tors. theta energy: -151.139 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 942 Temperature: 1.100000 Total energy: -1674.914173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.914173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.920728 (E_RNA) where: Base-Base interactions energy: -1202.420 where: short stacking energy: -498.827 Base-Backbone interact. energy: -2.256 local terms energy: -484.244881 where: bonds (distance) C4'-P energy: -85.822 bonds (distance) P-C4' energy: -90.920 flat angles C4'-P-C4' energy: -97.393 flat angles P-C4'-P energy: -68.875 tors. eta vs tors. theta energy: -141.236 Dist. restrs. and SS energy: 14.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 942 Temperature: 1.150000 Total energy: -1543.391187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.391187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.248839 (E_RNA) where: Base-Base interactions energy: -1066.601 where: short stacking energy: -438.989 Base-Backbone interact. energy: 0.767 local terms energy: -480.414952 where: bonds (distance) C4'-P energy: -75.746 bonds (distance) P-C4' energy: -110.103 flat angles C4'-P-C4' energy: -107.857 flat angles P-C4'-P energy: -63.477 tors. eta vs tors. theta energy: -123.232 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 942 Temperature: 1.200000 Total energy: -1416.449380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.449380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.842757 (E_RNA) where: Base-Base interactions energy: -977.545 where: short stacking energy: -391.728 Base-Backbone interact. energy: -3.391 local terms energy: -436.907335 where: bonds (distance) C4'-P energy: -88.617 bonds (distance) P-C4' energy: -78.420 flat angles C4'-P-C4' energy: -109.377 flat angles P-C4'-P energy: -57.511 tors. eta vs tors. theta energy: -102.983 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 942 Temperature: 1.250000 Total energy: -1360.819925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.819925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.681364 (E_RNA) where: Base-Base interactions energy: -947.266 where: short stacking energy: -402.053 Base-Backbone interact. energy: -3.273 local terms energy: -414.142408 where: bonds (distance) C4'-P energy: -85.816 bonds (distance) P-C4' energy: -78.174 flat angles C4'-P-C4' energy: -95.722 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -106.437 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 942 Temperature: 1.300000 Total energy: -1373.277458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.277458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.821564 (E_RNA) where: Base-Base interactions energy: -965.659 where: short stacking energy: -392.242 Base-Backbone interact. energy: -3.129 local terms energy: -415.033149 where: bonds (distance) C4'-P energy: -78.425 bonds (distance) P-C4' energy: -94.063 flat angles C4'-P-C4' energy: -84.464 flat angles P-C4'-P energy: -59.813 tors. eta vs tors. theta energy: -98.269 Dist. restrs. and SS energy: 10.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 942 Temperature: 1.350000 Total energy: -1190.447021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.447021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.514206 (E_RNA) where: Base-Base interactions energy: -834.352 where: short stacking energy: -356.598 Base-Backbone interact. energy: 2.792 local terms energy: -364.954514 where: bonds (distance) C4'-P energy: -82.980 bonds (distance) P-C4' energy: -70.085 flat angles C4'-P-C4' energy: -85.622 flat angles P-C4'-P energy: -49.883 tors. eta vs tors. theta energy: -76.384 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 943 Temperature: 0.900000 Total energy: -1915.904092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.904092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.128911 (E_RNA) where: Base-Base interactions energy: -1335.464 where: short stacking energy: -570.735 Base-Backbone interact. energy: 3.342 local terms energy: -591.006837 where: bonds (distance) C4'-P energy: -105.310 bonds (distance) P-C4' energy: -104.496 flat angles C4'-P-C4' energy: -127.766 flat angles P-C4'-P energy: -74.518 tors. eta vs tors. theta energy: -178.916 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 943 Temperature: 0.950000 Total energy: -1788.254848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.254848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.460680 (E_RNA) where: Base-Base interactions energy: -1247.812 where: short stacking energy: -507.924 Base-Backbone interact. energy: -0.535 local terms energy: -542.113701 where: bonds (distance) C4'-P energy: -101.412 bonds (distance) P-C4' energy: -108.512 flat angles C4'-P-C4' energy: -112.350 flat angles P-C4'-P energy: -75.715 tors. eta vs tors. theta energy: -144.124 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 943 Temperature: 1.000000 Total energy: -1758.511461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.511461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.846905 (E_RNA) where: Base-Base interactions energy: -1225.373 where: short stacking energy: -517.700 Base-Backbone interact. energy: 2.809 local terms energy: -537.283170 where: bonds (distance) C4'-P energy: -108.228 bonds (distance) P-C4' energy: -101.695 flat angles C4'-P-C4' energy: -117.622 flat angles P-C4'-P energy: -59.760 tors. eta vs tors. theta energy: -149.978 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 943 Temperature: 1.050000 Total energy: -1715.540736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.540736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.016350 (E_RNA) where: Base-Base interactions energy: -1217.195 where: short stacking energy: -478.075 Base-Backbone interact. energy: -0.159 local terms energy: -510.662693 where: bonds (distance) C4'-P energy: -101.376 bonds (distance) P-C4' energy: -101.877 flat angles C4'-P-C4' energy: -96.797 flat angles P-C4'-P energy: -72.944 tors. eta vs tors. theta energy: -137.669 Dist. restrs. and SS energy: 12.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 943 Temperature: 1.100000 Total energy: -1664.280710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.280710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.206879 (E_RNA) where: Base-Base interactions energy: -1164.869 where: short stacking energy: -492.399 Base-Backbone interact. energy: -4.247 local terms energy: -497.091046 where: bonds (distance) C4'-P energy: -96.081 bonds (distance) P-C4' energy: -74.394 flat angles C4'-P-C4' energy: -110.393 flat angles P-C4'-P energy: -65.366 tors. eta vs tors. theta energy: -150.858 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 943 Temperature: 1.150000 Total energy: -1539.540812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.540812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.053403 (E_RNA) where: Base-Base interactions energy: -1051.986 where: short stacking energy: -433.229 Base-Backbone interact. energy: -1.661 local terms energy: -487.406312 where: bonds (distance) C4'-P energy: -92.875 bonds (distance) P-C4' energy: -96.190 flat angles C4'-P-C4' energy: -106.212 flat angles P-C4'-P energy: -59.053 tors. eta vs tors. theta energy: -133.077 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 943 Temperature: 1.200000 Total energy: -1418.906920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.906920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.584745 (E_RNA) where: Base-Base interactions energy: -979.001 where: short stacking energy: -405.417 Base-Backbone interact. energy: -3.433 local terms energy: -444.150763 where: bonds (distance) C4'-P energy: -87.319 bonds (distance) P-C4' energy: -86.390 flat angles C4'-P-C4' energy: -98.409 flat angles P-C4'-P energy: -58.405 tors. eta vs tors. theta energy: -113.628 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 943 Temperature: 1.250000 Total energy: -1371.961351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.961351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.250675 (E_RNA) where: Base-Base interactions energy: -939.734 where: short stacking energy: -363.497 Base-Backbone interact. energy: -3.178 local terms energy: -436.338449 where: bonds (distance) C4'-P energy: -92.279 bonds (distance) P-C4' energy: -91.373 flat angles C4'-P-C4' energy: -90.943 flat angles P-C4'-P energy: -59.417 tors. eta vs tors. theta energy: -102.326 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 943 Temperature: 1.300000 Total energy: -1376.508561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.508561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.361785 (E_RNA) where: Base-Base interactions energy: -919.714 where: short stacking energy: -351.183 Base-Backbone interact. energy: -3.139 local terms energy: -456.509000 where: bonds (distance) C4'-P energy: -95.129 bonds (distance) P-C4' energy: -95.270 flat angles C4'-P-C4' energy: -98.249 flat angles P-C4'-P energy: -64.744 tors. eta vs tors. theta energy: -103.118 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 943 Temperature: 1.350000 Total energy: -1180.342344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.342344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.973487 (E_RNA) where: Base-Base interactions energy: -832.865 where: short stacking energy: -339.014 Base-Backbone interact. energy: 2.126 local terms energy: -363.234205 where: bonds (distance) C4'-P energy: -65.284 bonds (distance) P-C4' energy: -91.486 flat angles C4'-P-C4' energy: -78.518 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -90.175 Dist. restrs. and SS energy: 13.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 944 Temperature: 0.900000 Total energy: -1914.212445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.212445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.640357 (E_RNA) where: Base-Base interactions energy: -1347.248 where: short stacking energy: -580.583 Base-Backbone interact. energy: -0.179 local terms energy: -574.213052 where: bonds (distance) C4'-P energy: -110.092 bonds (distance) P-C4' energy: -114.779 flat angles C4'-P-C4' energy: -107.080 flat angles P-C4'-P energy: -73.099 tors. eta vs tors. theta energy: -169.164 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 944 Temperature: 0.950000 Total energy: -1805.604879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.604879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.343533 (E_RNA) where: Base-Base interactions energy: -1286.176 where: short stacking energy: -511.528 Base-Backbone interact. energy: 0.036 local terms energy: -523.203216 where: bonds (distance) C4'-P energy: -90.773 bonds (distance) P-C4' energy: -85.924 flat angles C4'-P-C4' energy: -112.675 flat angles P-C4'-P energy: -86.195 tors. eta vs tors. theta energy: -147.637 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 944 Temperature: 1.000000 Total energy: -1755.655129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.655129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.960206 (E_RNA) where: Base-Base interactions energy: -1249.251 where: short stacking energy: -507.649 Base-Backbone interact. energy: -1.469 local terms energy: -515.240877 where: bonds (distance) C4'-P energy: -93.628 bonds (distance) P-C4' energy: -91.983 flat angles C4'-P-C4' energy: -112.257 flat angles P-C4'-P energy: -77.721 tors. eta vs tors. theta energy: -139.651 Dist. restrs. and SS energy: 10.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 944 Temperature: 1.050000 Total energy: -1693.630278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.630278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.864813 (E_RNA) where: Base-Base interactions energy: -1192.105 where: short stacking energy: -486.952 Base-Backbone interact. energy: 0.844 local terms energy: -503.603753 where: bonds (distance) C4'-P energy: -95.826 bonds (distance) P-C4' energy: -86.301 flat angles C4'-P-C4' energy: -104.144 flat angles P-C4'-P energy: -74.990 tors. eta vs tors. theta energy: -142.343 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 944 Temperature: 1.100000 Total energy: -1675.108842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.108842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.476529 (E_RNA) where: Base-Base interactions energy: -1149.854 where: short stacking energy: -486.012 Base-Backbone interact. energy: -3.666 local terms energy: -523.956634 where: bonds (distance) C4'-P energy: -95.265 bonds (distance) P-C4' energy: -108.285 flat angles C4'-P-C4' energy: -104.701 flat angles P-C4'-P energy: -70.481 tors. eta vs tors. theta energy: -145.225 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 944 Temperature: 1.150000 Total energy: -1582.368072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.368072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.055108 (E_RNA) where: Base-Base interactions energy: -1120.723 where: short stacking energy: -468.009 Base-Backbone interact. energy: -0.070 local terms energy: -467.262703 where: bonds (distance) C4'-P energy: -84.897 bonds (distance) P-C4' energy: -97.398 flat angles C4'-P-C4' energy: -93.711 flat angles P-C4'-P energy: -60.160 tors. eta vs tors. theta energy: -131.096 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 944 Temperature: 1.200000 Total energy: -1415.975765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.975765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.690319 (E_RNA) where: Base-Base interactions energy: -986.417 where: short stacking energy: -405.217 Base-Backbone interact. energy: 1.361 local terms energy: -442.634369 where: bonds (distance) C4'-P energy: -88.245 bonds (distance) P-C4' energy: -88.160 flat angles C4'-P-C4' energy: -101.300 flat angles P-C4'-P energy: -58.967 tors. eta vs tors. theta energy: -105.963 Dist. restrs. and SS energy: 11.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 944 Temperature: 1.250000 Total energy: -1372.534306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.534306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.203259 (E_RNA) where: Base-Base interactions energy: -980.330 where: short stacking energy: -399.939 Base-Backbone interact. energy: -0.518 local terms energy: -400.355072 where: bonds (distance) C4'-P energy: -86.626 bonds (distance) P-C4' energy: -82.611 flat angles C4'-P-C4' energy: -80.519 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -103.838 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 944 Temperature: 1.300000 Total energy: -1353.394395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.394395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.304667 (E_RNA) where: Base-Base interactions energy: -931.439 where: short stacking energy: -369.463 Base-Backbone interact. energy: 6.041 local terms energy: -431.906835 where: bonds (distance) C4'-P energy: -98.933 bonds (distance) P-C4' energy: -76.885 flat angles C4'-P-C4' energy: -102.511 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -106.332 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 944 Temperature: 1.350000 Total energy: -1178.253296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.253296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.995517 (E_RNA) where: Base-Base interactions energy: -815.076 where: short stacking energy: -301.305 Base-Backbone interact. energy: 3.827 local terms energy: -373.747019 where: bonds (distance) C4'-P energy: -85.160 bonds (distance) P-C4' energy: -101.296 flat angles C4'-P-C4' energy: -74.198 flat angles P-C4'-P energy: -47.576 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 945 Temperature: 0.900000 Total energy: -1894.529254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.529254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.125277 (E_RNA) where: Base-Base interactions energy: -1309.419 where: short stacking energy: -556.224 Base-Backbone interact. energy: -1.261 local terms energy: -591.444856 where: bonds (distance) C4'-P energy: -100.681 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -126.512 flat angles P-C4'-P energy: -87.670 tors. eta vs tors. theta energy: -170.118 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 945 Temperature: 0.950000 Total energy: -1820.388327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.388327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.846230 (E_RNA) where: Base-Base interactions energy: -1284.463 where: short stacking energy: -512.451 Base-Backbone interact. energy: -1.473 local terms energy: -535.910029 where: bonds (distance) C4'-P energy: -106.614 bonds (distance) P-C4' energy: -99.546 flat angles C4'-P-C4' energy: -100.230 flat angles P-C4'-P energy: -74.261 tors. eta vs tors. theta energy: -155.260 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 945 Temperature: 1.000000 Total energy: -1783.603520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.603520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.964318 (E_RNA) where: Base-Base interactions energy: -1249.739 where: short stacking energy: -502.160 Base-Backbone interact. energy: -2.608 local terms energy: -541.617750 where: bonds (distance) C4'-P energy: -112.901 bonds (distance) P-C4' energy: -92.242 flat angles C4'-P-C4' energy: -111.998 flat angles P-C4'-P energy: -79.333 tors. eta vs tors. theta energy: -145.143 Dist. restrs. and SS energy: 10.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 945 Temperature: 1.050000 Total energy: -1660.501115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.501115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.355524 (E_RNA) where: Base-Base interactions energy: -1157.421 where: short stacking energy: -478.929 Base-Backbone interact. energy: 0.244 local terms energy: -506.178497 where: bonds (distance) C4'-P energy: -100.801 bonds (distance) P-C4' energy: -93.096 flat angles C4'-P-C4' energy: -100.619 flat angles P-C4'-P energy: -70.614 tors. eta vs tors. theta energy: -141.049 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 945 Temperature: 1.100000 Total energy: -1649.768768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.768768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.925338 (E_RNA) where: Base-Base interactions energy: -1132.955 where: short stacking energy: -475.982 Base-Backbone interact. energy: -3.087 local terms energy: -514.883514 where: bonds (distance) C4'-P energy: -102.085 bonds (distance) P-C4' energy: -101.431 flat angles C4'-P-C4' energy: -110.615 flat angles P-C4'-P energy: -70.546 tors. eta vs tors. theta energy: -130.206 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 945 Temperature: 1.150000 Total energy: -1595.854748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.854748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.811311 (E_RNA) where: Base-Base interactions energy: -1123.538 where: short stacking energy: -475.762 Base-Backbone interact. energy: 1.100 local terms energy: -475.373791 where: bonds (distance) C4'-P energy: -90.135 bonds (distance) P-C4' energy: -84.457 flat angles C4'-P-C4' energy: -102.360 flat angles P-C4'-P energy: -59.251 tors. eta vs tors. theta energy: -139.170 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 945 Temperature: 1.200000 Total energy: -1413.302611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.302611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.464746 (E_RNA) where: Base-Base interactions energy: -963.976 where: short stacking energy: -398.851 Base-Backbone interact. energy: 2.185 local terms energy: -458.673476 where: bonds (distance) C4'-P energy: -85.155 bonds (distance) P-C4' energy: -92.073 flat angles C4'-P-C4' energy: -102.493 flat angles P-C4'-P energy: -62.306 tors. eta vs tors. theta energy: -116.646 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 945 Temperature: 1.250000 Total energy: -1400.160968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.160968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.537180 (E_RNA) where: Base-Base interactions energy: -987.562 where: short stacking energy: -386.040 Base-Backbone interact. energy: -2.053 local terms energy: -414.922012 where: bonds (distance) C4'-P energy: -69.495 bonds (distance) P-C4' energy: -81.961 flat angles C4'-P-C4' energy: -104.479 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -110.448 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 945 Temperature: 1.300000 Total energy: -1307.528569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.528569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.477556 (E_RNA) where: Base-Base interactions energy: -900.497 where: short stacking energy: -369.327 Base-Backbone interact. energy: 4.478 local terms energy: -418.458289 where: bonds (distance) C4'-P energy: -83.449 bonds (distance) P-C4' energy: -96.583 flat angles C4'-P-C4' energy: -90.891 flat angles P-C4'-P energy: -55.678 tors. eta vs tors. theta energy: -91.858 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 945 Temperature: 1.350000 Total energy: -1209.666648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.666648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.651478 (E_RNA) where: Base-Base interactions energy: -843.039 where: short stacking energy: -353.288 Base-Backbone interact. energy: -0.177 local terms energy: -372.436047 where: bonds (distance) C4'-P energy: -91.614 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -79.600 flat angles P-C4'-P energy: -53.346 tors. eta vs tors. theta energy: -85.337 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 946 Temperature: 0.900000 Total energy: -1892.811898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.811898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.918537 (E_RNA) where: Base-Base interactions energy: -1311.297 where: short stacking energy: -574.747 Base-Backbone interact. energy: -0.562 local terms energy: -588.059433 where: bonds (distance) C4'-P energy: -106.460 bonds (distance) P-C4' energy: -90.473 flat angles C4'-P-C4' energy: -129.200 flat angles P-C4'-P energy: -85.590 tors. eta vs tors. theta energy: -176.336 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 946 Temperature: 0.950000 Total energy: -1799.552939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.552939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.044283 (E_RNA) where: Base-Base interactions energy: -1263.597 where: short stacking energy: -507.570 Base-Backbone interact. energy: -3.251 local terms energy: -534.196585 where: bonds (distance) C4'-P energy: -86.227 bonds (distance) P-C4' energy: -110.598 flat angles C4'-P-C4' energy: -116.827 flat angles P-C4'-P energy: -74.752 tors. eta vs tors. theta energy: -145.792 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 946 Temperature: 1.000000 Total energy: -1740.145405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.145405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.766434 (E_RNA) where: Base-Base interactions energy: -1218.545 where: short stacking energy: -499.829 Base-Backbone interact. energy: -3.114 local terms energy: -530.107274 where: bonds (distance) C4'-P energy: -90.441 bonds (distance) P-C4' energy: -112.139 flat angles C4'-P-C4' energy: -99.901 flat angles P-C4'-P energy: -74.529 tors. eta vs tors. theta energy: -153.097 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 946 Temperature: 1.050000 Total energy: -1633.279048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.279048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.769854 (E_RNA) where: Base-Base interactions energy: -1125.992 where: short stacking energy: -470.995 Base-Backbone interact. energy: 5.625 local terms energy: -514.402844 where: bonds (distance) C4'-P energy: -89.851 bonds (distance) P-C4' energy: -99.623 flat angles C4'-P-C4' energy: -113.370 flat angles P-C4'-P energy: -80.363 tors. eta vs tors. theta energy: -131.196 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 946 Temperature: 1.100000 Total energy: -1602.859590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.859590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.310145 (E_RNA) where: Base-Base interactions energy: -1096.472 where: short stacking energy: -463.346 Base-Backbone interact. energy: -1.610 local terms energy: -507.228555 where: bonds (distance) C4'-P energy: -98.033 bonds (distance) P-C4' energy: -113.859 flat angles C4'-P-C4' energy: -92.571 flat angles P-C4'-P energy: -69.796 tors. eta vs tors. theta energy: -132.969 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 946 Temperature: 1.150000 Total energy: -1620.203514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.203514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.416626 (E_RNA) where: Base-Base interactions energy: -1135.205 where: short stacking energy: -481.522 Base-Backbone interact. energy: 3.552 local terms energy: -491.762974 where: bonds (distance) C4'-P energy: -79.308 bonds (distance) P-C4' energy: -85.615 flat angles C4'-P-C4' energy: -109.311 flat angles P-C4'-P energy: -70.924 tors. eta vs tors. theta energy: -146.605 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 946 Temperature: 1.200000 Total energy: -1439.893427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.893427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.175665 (E_RNA) where: Base-Base interactions energy: -981.944 where: short stacking energy: -409.285 Base-Backbone interact. energy: 0.326 local terms energy: -461.558369 where: bonds (distance) C4'-P energy: -93.744 bonds (distance) P-C4' energy: -80.765 flat angles C4'-P-C4' energy: -101.593 flat angles P-C4'-P energy: -66.879 tors. eta vs tors. theta energy: -118.578 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 946 Temperature: 1.250000 Total energy: -1379.897148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.897148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.872142 (E_RNA) where: Base-Base interactions energy: -954.835 where: short stacking energy: -390.327 Base-Backbone interact. energy: -1.780 local terms energy: -427.257570 where: bonds (distance) C4'-P energy: -65.027 bonds (distance) P-C4' energy: -92.728 flat angles C4'-P-C4' energy: -86.893 flat angles P-C4'-P energy: -74.434 tors. eta vs tors. theta energy: -108.175 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 946 Temperature: 1.300000 Total energy: -1327.443199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.443199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.287011 (E_RNA) where: Base-Base interactions energy: -936.123 where: short stacking energy: -362.732 Base-Backbone interact. energy: 7.873 local terms energy: -408.036999 where: bonds (distance) C4'-P energy: -77.284 bonds (distance) P-C4' energy: -82.368 flat angles C4'-P-C4' energy: -91.781 flat angles P-C4'-P energy: -51.995 tors. eta vs tors. theta energy: -104.609 Dist. restrs. and SS energy: 8.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 946 Temperature: 1.350000 Total energy: -1185.041686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.041686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.073764 (E_RNA) where: Base-Base interactions energy: -827.624 where: short stacking energy: -328.161 Base-Backbone interact. energy: 3.037 local terms energy: -370.486557 where: bonds (distance) C4'-P energy: -62.965 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -97.841 flat angles P-C4'-P energy: -55.867 tors. eta vs tors. theta energy: -76.880 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 947 Temperature: 0.900000 Total energy: -1895.244841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.244841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.374835 (E_RNA) where: Base-Base interactions energy: -1308.300 where: short stacking energy: -560.538 Base-Backbone interact. energy: -1.918 local terms energy: -592.156796 where: bonds (distance) C4'-P energy: -104.740 bonds (distance) P-C4' energy: -110.817 flat angles C4'-P-C4' energy: -122.048 flat angles P-C4'-P energy: -82.999 tors. eta vs tors. theta energy: -171.553 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 947 Temperature: 0.950000 Total energy: -1796.543068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.543068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.274314 (E_RNA) where: Base-Base interactions energy: -1235.608 where: short stacking energy: -509.406 Base-Backbone interact. energy: -3.330 local terms energy: -559.336124 where: bonds (distance) C4'-P energy: -92.988 bonds (distance) P-C4' energy: -112.402 flat angles C4'-P-C4' energy: -125.649 flat angles P-C4'-P energy: -74.776 tors. eta vs tors. theta energy: -153.520 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 947 Temperature: 1.000000 Total energy: -1761.669377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.669377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.017803 (E_RNA) where: Base-Base interactions energy: -1239.317 where: short stacking energy: -514.022 Base-Backbone interact. energy: -5.464 local terms energy: -528.237206 where: bonds (distance) C4'-P energy: -91.618 bonds (distance) P-C4' energy: -110.339 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -66.704 tors. eta vs tors. theta energy: -150.912 Dist. restrs. and SS energy: 11.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 947 Temperature: 1.050000 Total energy: -1612.366102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.366102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.842260 (E_RNA) where: Base-Base interactions energy: -1127.596 where: short stacking energy: -452.926 Base-Backbone interact. energy: -3.053 local terms energy: -483.192863 where: bonds (distance) C4'-P energy: -80.882 bonds (distance) P-C4' energy: -84.297 flat angles C4'-P-C4' energy: -123.140 flat angles P-C4'-P energy: -68.842 tors. eta vs tors. theta energy: -126.033 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 947 Temperature: 1.100000 Total energy: -1633.538592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.538592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.464776 (E_RNA) where: Base-Base interactions energy: -1134.427 where: short stacking energy: -490.077 Base-Backbone interact. energy: -1.659 local terms energy: -498.379338 where: bonds (distance) C4'-P energy: -93.792 bonds (distance) P-C4' energy: -82.252 flat angles C4'-P-C4' energy: -110.492 flat angles P-C4'-P energy: -70.260 tors. eta vs tors. theta energy: -141.584 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 947 Temperature: 1.150000 Total energy: -1622.483040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.483040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.093345 (E_RNA) where: Base-Base interactions energy: -1128.634 where: short stacking energy: -460.149 Base-Backbone interact. energy: 3.698 local terms energy: -500.156670 where: bonds (distance) C4'-P energy: -93.152 bonds (distance) P-C4' energy: -99.470 flat angles C4'-P-C4' energy: -108.247 flat angles P-C4'-P energy: -67.508 tors. eta vs tors. theta energy: -131.780 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 947 Temperature: 1.200000 Total energy: -1419.442030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.442030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.504157 (E_RNA) where: Base-Base interactions energy: -976.976 where: short stacking energy: -421.907 Base-Backbone interact. energy: 1.933 local terms energy: -447.461006 where: bonds (distance) C4'-P energy: -70.830 bonds (distance) P-C4' energy: -99.654 flat angles C4'-P-C4' energy: -102.641 flat angles P-C4'-P energy: -56.816 tors. eta vs tors. theta energy: -117.520 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 947 Temperature: 1.250000 Total energy: -1359.342641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.342641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.159786 (E_RNA) where: Base-Base interactions energy: -960.963 where: short stacking energy: -379.179 Base-Backbone interact. energy: -2.802 local terms energy: -397.394872 where: bonds (distance) C4'-P energy: -70.724 bonds (distance) P-C4' energy: -84.882 flat angles C4'-P-C4' energy: -85.756 flat angles P-C4'-P energy: -50.988 tors. eta vs tors. theta energy: -105.044 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 947 Temperature: 1.300000 Total energy: -1288.256445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.256445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.605561 (E_RNA) where: Base-Base interactions energy: -903.347 where: short stacking energy: -330.412 Base-Backbone interact. energy: -0.660 local terms energy: -395.599463 where: bonds (distance) C4'-P energy: -85.128 bonds (distance) P-C4' energy: -90.593 flat angles C4'-P-C4' energy: -83.139 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -90.344 Dist. restrs. and SS energy: 11.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 947 Temperature: 1.350000 Total energy: -1231.616876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.616876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.822615 (E_RNA) where: Base-Base interactions energy: -846.627 where: short stacking energy: -338.644 Base-Backbone interact. energy: 5.685 local terms energy: -397.880843 where: bonds (distance) C4'-P energy: -87.998 bonds (distance) P-C4' energy: -79.236 flat angles C4'-P-C4' energy: -95.239 flat angles P-C4'-P energy: -56.826 tors. eta vs tors. theta energy: -78.582 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 948 Temperature: 0.900000 Total energy: -1907.501299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.501299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.449156 (E_RNA) where: Base-Base interactions energy: -1318.100 where: short stacking energy: -559.686 Base-Backbone interact. energy: 0.905 local terms energy: -598.254098 where: bonds (distance) C4'-P energy: -106.662 bonds (distance) P-C4' energy: -108.096 flat angles C4'-P-C4' energy: -130.481 flat angles P-C4'-P energy: -78.536 tors. eta vs tors. theta energy: -174.480 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 948 Temperature: 0.950000 Total energy: -1810.000621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.000621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.694922 (E_RNA) where: Base-Base interactions energy: -1245.878 where: short stacking energy: -521.157 Base-Backbone interact. energy: -3.205 local terms energy: -561.611830 where: bonds (distance) C4'-P energy: -113.462 bonds (distance) P-C4' energy: -106.412 flat angles C4'-P-C4' energy: -116.907 flat angles P-C4'-P energy: -76.191 tors. eta vs tors. theta energy: -148.639 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 948 Temperature: 1.000000 Total energy: -1768.929337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.929337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.618819 (E_RNA) where: Base-Base interactions energy: -1244.057 where: short stacking energy: -509.669 Base-Backbone interact. energy: -4.455 local terms energy: -531.106490 where: bonds (distance) C4'-P energy: -99.966 bonds (distance) P-C4' energy: -98.437 flat angles C4'-P-C4' energy: -111.132 flat angles P-C4'-P energy: -69.339 tors. eta vs tors. theta energy: -152.233 Dist. restrs. and SS energy: 10.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 948 Temperature: 1.050000 Total energy: -1636.230939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.230939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.112772 (E_RNA) where: Base-Base interactions energy: -1135.698 where: short stacking energy: -478.107 Base-Backbone interact. energy: 2.700 local terms energy: -505.113943 where: bonds (distance) C4'-P energy: -90.625 bonds (distance) P-C4' energy: -89.477 flat angles C4'-P-C4' energy: -112.927 flat angles P-C4'-P energy: -74.166 tors. eta vs tors. theta energy: -137.919 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 948 Temperature: 1.100000 Total energy: -1645.286116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.286116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.318350 (E_RNA) where: Base-Base interactions energy: -1135.582 where: short stacking energy: -467.808 Base-Backbone interact. energy: -3.257 local terms energy: -507.479480 where: bonds (distance) C4'-P energy: -86.558 bonds (distance) P-C4' energy: -95.204 flat angles C4'-P-C4' energy: -110.537 flat angles P-C4'-P energy: -68.373 tors. eta vs tors. theta energy: -146.807 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 948 Temperature: 1.150000 Total energy: -1598.070045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.070045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.353252 (E_RNA) where: Base-Base interactions energy: -1105.592 where: short stacking energy: -446.409 Base-Backbone interact. energy: -0.298 local terms energy: -495.463200 where: bonds (distance) C4'-P energy: -93.778 bonds (distance) P-C4' energy: -85.449 flat angles C4'-P-C4' energy: -106.650 flat angles P-C4'-P energy: -78.713 tors. eta vs tors. theta energy: -130.873 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 948 Temperature: 1.200000 Total energy: -1416.723010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.723010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.220391 (E_RNA) where: Base-Base interactions energy: -987.593 where: short stacking energy: -389.397 Base-Backbone interact. energy: -1.834 local terms energy: -429.793625 where: bonds (distance) C4'-P energy: -76.488 bonds (distance) P-C4' energy: -89.422 flat angles C4'-P-C4' energy: -93.293 flat angles P-C4'-P energy: -68.652 tors. eta vs tors. theta energy: -101.940 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 948 Temperature: 1.250000 Total energy: -1369.417245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.417245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.790256 (E_RNA) where: Base-Base interactions energy: -946.714 where: short stacking energy: -388.031 Base-Backbone interact. energy: 0.809 local terms energy: -430.885923 where: bonds (distance) C4'-P energy: -93.840 bonds (distance) P-C4' energy: -97.717 flat angles C4'-P-C4' energy: -88.063 flat angles P-C4'-P energy: -47.488 tors. eta vs tors. theta energy: -103.777 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 948 Temperature: 1.300000 Total energy: -1348.966654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.966654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.113191 (E_RNA) where: Base-Base interactions energy: -927.986 where: short stacking energy: -382.475 Base-Backbone interact. energy: -4.123 local terms energy: -427.003673 where: bonds (distance) C4'-P energy: -86.195 bonds (distance) P-C4' energy: -86.707 flat angles C4'-P-C4' energy: -98.604 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -97.405 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 948 Temperature: 1.350000 Total energy: -1151.862805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.862805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.494178 (E_RNA) where: Base-Base interactions energy: -802.324 where: short stacking energy: -297.924 Base-Backbone interact. energy: 2.621 local terms energy: -357.790456 where: bonds (distance) C4'-P energy: -74.674 bonds (distance) P-C4' energy: -83.921 flat angles C4'-P-C4' energy: -79.360 flat angles P-C4'-P energy: -58.710 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 949 Temperature: 0.900000 Total energy: -1911.526803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.526803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.066380 (E_RNA) where: Base-Base interactions energy: -1323.713 where: short stacking energy: -544.965 Base-Backbone interact. energy: -2.060 local terms energy: -592.293178 where: bonds (distance) C4'-P energy: -100.545 bonds (distance) P-C4' energy: -107.150 flat angles C4'-P-C4' energy: -127.736 flat angles P-C4'-P energy: -82.838 tors. eta vs tors. theta energy: -174.025 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 949 Temperature: 0.950000 Total energy: -1805.814752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.814752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.217104 (E_RNA) where: Base-Base interactions energy: -1282.810 where: short stacking energy: -521.515 Base-Backbone interact. energy: 5.254 local terms energy: -538.660551 where: bonds (distance) C4'-P energy: -93.915 bonds (distance) P-C4' energy: -113.379 flat angles C4'-P-C4' energy: -107.784 flat angles P-C4'-P energy: -75.420 tors. eta vs tors. theta energy: -148.163 Dist. restrs. and SS energy: 10.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 949 Temperature: 1.000000 Total energy: -1777.683661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.683661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.658762 (E_RNA) where: Base-Base interactions energy: -1242.752 where: short stacking energy: -522.815 Base-Backbone interact. energy: -3.511 local terms energy: -532.394909 where: bonds (distance) C4'-P energy: -96.377 bonds (distance) P-C4' energy: -97.802 flat angles C4'-P-C4' energy: -116.423 flat angles P-C4'-P energy: -73.285 tors. eta vs tors. theta energy: -148.507 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 949 Temperature: 1.050000 Total energy: -1659.664044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.664044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.653651 (E_RNA) where: Base-Base interactions energy: -1135.087 where: short stacking energy: -470.267 Base-Backbone interact. energy: 2.543 local terms energy: -529.110063 where: bonds (distance) C4'-P energy: -103.851 bonds (distance) P-C4' energy: -95.519 flat angles C4'-P-C4' energy: -106.801 flat angles P-C4'-P energy: -80.334 tors. eta vs tors. theta energy: -142.605 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 949 Temperature: 1.100000 Total energy: -1668.803552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.803552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.981472 (E_RNA) where: Base-Base interactions energy: -1154.219 where: short stacking energy: -467.884 Base-Backbone interact. energy: 1.673 local terms energy: -517.435977 where: bonds (distance) C4'-P energy: -99.939 bonds (distance) P-C4' energy: -101.137 flat angles C4'-P-C4' energy: -111.851 flat angles P-C4'-P energy: -58.924 tors. eta vs tors. theta energy: -145.585 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 949 Temperature: 1.150000 Total energy: -1615.921448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.921448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.780601 (E_RNA) where: Base-Base interactions energy: -1143.587 where: short stacking energy: -473.563 Base-Backbone interact. energy: 0.910 local terms energy: -475.103426 where: bonds (distance) C4'-P energy: -74.273 bonds (distance) P-C4' energy: -88.798 flat angles C4'-P-C4' energy: -109.340 flat angles P-C4'-P energy: -64.902 tors. eta vs tors. theta energy: -137.790 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 949 Temperature: 1.200000 Total energy: -1424.320755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.320755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.785917 (E_RNA) where: Base-Base interactions energy: -1010.962 where: short stacking energy: -389.810 Base-Backbone interact. energy: 0.185 local terms energy: -415.008483 where: bonds (distance) C4'-P energy: -85.758 bonds (distance) P-C4' energy: -84.197 flat angles C4'-P-C4' energy: -93.793 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -107.047 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 949 Temperature: 1.250000 Total energy: -1368.055697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.055697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.747315 (E_RNA) where: Base-Base interactions energy: -943.964 where: short stacking energy: -368.284 Base-Backbone interact. energy: -3.311 local terms energy: -426.472327 where: bonds (distance) C4'-P energy: -70.825 bonds (distance) P-C4' energy: -75.878 flat angles C4'-P-C4' energy: -105.966 flat angles P-C4'-P energy: -53.849 tors. eta vs tors. theta energy: -119.955 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 949 Temperature: 1.300000 Total energy: -1279.561369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.561369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.101343 (E_RNA) where: Base-Base interactions energy: -900.288 where: short stacking energy: -374.094 Base-Backbone interact. energy: 1.884 local terms energy: -395.696877 where: bonds (distance) C4'-P energy: -77.127 bonds (distance) P-C4' energy: -87.171 flat angles C4'-P-C4' energy: -82.743 flat angles P-C4'-P energy: -54.819 tors. eta vs tors. theta energy: -93.837 Dist. restrs. and SS energy: 14.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 949 Temperature: 1.350000 Total energy: -1162.610434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.610434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.304071 (E_RNA) where: Base-Base interactions energy: -800.002 where: short stacking energy: -321.881 Base-Backbone interact. energy: -1.294 local terms energy: -378.008395 where: bonds (distance) C4'-P energy: -81.856 bonds (distance) P-C4' energy: -73.767 flat angles C4'-P-C4' energy: -89.518 flat angles P-C4'-P energy: -52.944 tors. eta vs tors. theta energy: -79.923 Dist. restrs. and SS energy: 16.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 950 Temperature: 0.900000 Total energy: -1938.387065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.387065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.856776 (E_RNA) where: Base-Base interactions energy: -1337.100 where: short stacking energy: -588.206 Base-Backbone interact. energy: -2.362 local terms energy: -606.395040 where: bonds (distance) C4'-P energy: -111.399 bonds (distance) P-C4' energy: -108.474 flat angles C4'-P-C4' energy: -124.800 flat angles P-C4'-P energy: -84.271 tors. eta vs tors. theta energy: -177.450 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 950 Temperature: 0.950000 Total energy: -1844.244687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.244687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.178805 (E_RNA) where: Base-Base interactions energy: -1290.023 where: short stacking energy: -519.931 Base-Backbone interact. energy: -1.117 local terms energy: -565.039299 where: bonds (distance) C4'-P energy: -118.545 bonds (distance) P-C4' energy: -104.049 flat angles C4'-P-C4' energy: -114.485 flat angles P-C4'-P energy: -66.444 tors. eta vs tors. theta energy: -161.517 Dist. restrs. and SS energy: 11.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 950 Temperature: 1.000000 Total energy: -1770.925545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.925545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.291977 (E_RNA) where: Base-Base interactions energy: -1235.155 where: short stacking energy: -521.180 Base-Backbone interact. energy: -4.636 local terms energy: -532.500840 where: bonds (distance) C4'-P energy: -98.211 bonds (distance) P-C4' energy: -98.301 flat angles C4'-P-C4' energy: -107.626 flat angles P-C4'-P energy: -78.329 tors. eta vs tors. theta energy: -150.035 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 950 Temperature: 1.050000 Total energy: -1637.793176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.793176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.584920 (E_RNA) where: Base-Base interactions energy: -1128.660 where: short stacking energy: -459.916 Base-Backbone interact. energy: -1.717 local terms energy: -508.207707 where: bonds (distance) C4'-P energy: -81.136 bonds (distance) P-C4' energy: -97.437 flat angles C4'-P-C4' energy: -111.307 flat angles P-C4'-P energy: -75.470 tors. eta vs tors. theta energy: -142.858 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 950 Temperature: 1.100000 Total energy: -1658.376172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.376172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.383854 (E_RNA) where: Base-Base interactions energy: -1133.384 where: short stacking energy: -480.519 Base-Backbone interact. energy: -2.927 local terms energy: -525.073351 where: bonds (distance) C4'-P energy: -91.324 bonds (distance) P-C4' energy: -96.756 flat angles C4'-P-C4' energy: -113.894 flat angles P-C4'-P energy: -79.678 tors. eta vs tors. theta energy: -143.422 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 950 Temperature: 1.150000 Total energy: -1592.925596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.925596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.533033 (E_RNA) where: Base-Base interactions energy: -1118.335 where: short stacking energy: -468.324 Base-Backbone interact. energy: -0.679 local terms energy: -478.519281 where: bonds (distance) C4'-P energy: -85.014 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -110.219 flat angles P-C4'-P energy: -69.960 tors. eta vs tors. theta energy: -134.925 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 950 Temperature: 1.200000 Total energy: -1406.350329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.350329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.065374 (E_RNA) where: Base-Base interactions energy: -976.529 where: short stacking energy: -421.468 Base-Backbone interact. energy: -4.159 local terms energy: -437.377845 where: bonds (distance) C4'-P energy: -93.957 bonds (distance) P-C4' energy: -76.994 flat angles C4'-P-C4' energy: -97.989 flat angles P-C4'-P energy: -57.177 tors. eta vs tors. theta energy: -111.261 Dist. restrs. and SS energy: 11.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 950 Temperature: 1.250000 Total energy: -1451.982587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.982587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.136353 (E_RNA) where: Base-Base interactions energy: -1030.406 where: short stacking energy: -409.546 Base-Backbone interact. energy: -0.848 local terms energy: -421.882033 where: bonds (distance) C4'-P energy: -84.109 bonds (distance) P-C4' energy: -80.565 flat angles C4'-P-C4' energy: -91.643 flat angles P-C4'-P energy: -52.407 tors. eta vs tors. theta energy: -113.158 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 950 Temperature: 1.300000 Total energy: -1235.893209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.893209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.183820 (E_RNA) where: Base-Base interactions energy: -868.703 where: short stacking energy: -348.783 Base-Backbone interact. energy: 0.015 local terms energy: -383.495517 where: bonds (distance) C4'-P energy: -77.807 bonds (distance) P-C4' energy: -83.881 flat angles C4'-P-C4' energy: -85.559 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -86.899 Dist. restrs. and SS energy: 16.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 950 Temperature: 1.350000 Total energy: -1146.430634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.430634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.219840 (E_RNA) where: Base-Base interactions energy: -764.122 where: short stacking energy: -310.897 Base-Backbone interact. energy: -2.544 local terms energy: -397.554241 where: bonds (distance) C4'-P energy: -83.991 bonds (distance) P-C4' energy: -95.984 flat angles C4'-P-C4' energy: -93.047 flat angles P-C4'-P energy: -59.736 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: 17.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 951 Temperature: 0.900000 Total energy: -1907.113980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.113980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.331120 (E_RNA) where: Base-Base interactions energy: -1324.330 where: short stacking energy: -575.474 Base-Backbone interact. energy: -2.432 local terms energy: -587.569170 where: bonds (distance) C4'-P energy: -101.088 bonds (distance) P-C4' energy: -110.321 flat angles C4'-P-C4' energy: -123.194 flat angles P-C4'-P energy: -81.171 tors. eta vs tors. theta energy: -171.795 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 951 Temperature: 0.950000 Total energy: -1811.027363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.027363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.636399 (E_RNA) where: Base-Base interactions energy: -1263.958 where: short stacking energy: -521.947 Base-Backbone interact. energy: -1.901 local terms energy: -556.777127 where: bonds (distance) C4'-P energy: -108.402 bonds (distance) P-C4' energy: -115.038 flat angles C4'-P-C4' energy: -108.231 flat angles P-C4'-P energy: -79.805 tors. eta vs tors. theta energy: -145.300 Dist. restrs. and SS energy: 11.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 951 Temperature: 1.000000 Total energy: -1778.570084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.570084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.456243 (E_RNA) where: Base-Base interactions energy: -1255.178 where: short stacking energy: -504.288 Base-Backbone interact. energy: -4.084 local terms energy: -521.194026 where: bonds (distance) C4'-P energy: -81.530 bonds (distance) P-C4' energy: -112.998 flat angles C4'-P-C4' energy: -105.301 flat angles P-C4'-P energy: -79.212 tors. eta vs tors. theta energy: -142.153 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 951 Temperature: 1.050000 Total energy: -1691.276410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.276410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.596106 (E_RNA) where: Base-Base interactions energy: -1189.102 where: short stacking energy: -492.010 Base-Backbone interact. energy: -3.581 local terms energy: -501.912424 where: bonds (distance) C4'-P energy: -90.801 bonds (distance) P-C4' energy: -82.372 flat angles C4'-P-C4' energy: -109.091 flat angles P-C4'-P energy: -77.045 tors. eta vs tors. theta energy: -142.604 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 951 Temperature: 1.100000 Total energy: -1582.417886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.417886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.715590 (E_RNA) where: Base-Base interactions energy: -1115.068 where: short stacking energy: -468.593 Base-Backbone interact. energy: 0.956 local terms energy: -469.604125 where: bonds (distance) C4'-P energy: -72.979 bonds (distance) P-C4' energy: -87.921 flat angles C4'-P-C4' energy: -107.803 flat angles P-C4'-P energy: -64.475 tors. eta vs tors. theta energy: -136.426 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 951 Temperature: 1.150000 Total energy: -1599.996601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.996601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.311965 (E_RNA) where: Base-Base interactions energy: -1122.789 where: short stacking energy: -464.410 Base-Backbone interact. energy: -2.214 local terms energy: -477.308403 where: bonds (distance) C4'-P energy: -73.589 bonds (distance) P-C4' energy: -88.938 flat angles C4'-P-C4' energy: -111.416 flat angles P-C4'-P energy: -71.439 tors. eta vs tors. theta energy: -131.927 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 951 Temperature: 1.200000 Total energy: -1428.281601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.281601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.828751 (E_RNA) where: Base-Base interactions energy: -997.456 where: short stacking energy: -417.449 Base-Backbone interact. energy: -2.731 local terms energy: -433.642074 where: bonds (distance) C4'-P energy: -81.051 bonds (distance) P-C4' energy: -93.493 flat angles C4'-P-C4' energy: -89.166 flat angles P-C4'-P energy: -63.041 tors. eta vs tors. theta energy: -106.892 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 951 Temperature: 1.250000 Total energy: -1401.838560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.838560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.981140 (E_RNA) where: Base-Base interactions energy: -979.541 where: short stacking energy: -383.211 Base-Backbone interact. energy: -0.945 local terms energy: -425.495869 where: bonds (distance) C4'-P energy: -81.617 bonds (distance) P-C4' energy: -97.031 flat angles C4'-P-C4' energy: -92.942 flat angles P-C4'-P energy: -57.110 tors. eta vs tors. theta energy: -96.796 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 951 Temperature: 1.300000 Total energy: -1207.591406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.591406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.325943 (E_RNA) where: Base-Base interactions energy: -818.184 where: short stacking energy: -330.746 Base-Backbone interact. energy: 0.346 local terms energy: -413.487477 where: bonds (distance) C4'-P energy: -94.117 bonds (distance) P-C4' energy: -87.150 flat angles C4'-P-C4' energy: -82.227 flat angles P-C4'-P energy: -64.429 tors. eta vs tors. theta energy: -85.565 Dist. restrs. and SS energy: 23.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 951 Temperature: 1.350000 Total energy: -1095.660554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.660554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.096917 (E_RNA) where: Base-Base interactions energy: -768.230 where: short stacking energy: -310.038 Base-Backbone interact. energy: 0.694 local terms energy: -338.561215 where: bonds (distance) C4'-P energy: -83.457 bonds (distance) P-C4' energy: -66.110 flat angles C4'-P-C4' energy: -83.247 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -60.458 Dist. restrs. and SS energy: 10.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 952 Temperature: 0.900000 Total energy: -1904.566285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.566285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.086199 (E_RNA) where: Base-Base interactions energy: -1329.100 where: short stacking energy: -583.870 Base-Backbone interact. energy: -2.751 local terms energy: -579.235987 where: bonds (distance) C4'-P energy: -106.607 bonds (distance) P-C4' energy: -104.102 flat angles C4'-P-C4' energy: -116.982 flat angles P-C4'-P energy: -76.698 tors. eta vs tors. theta energy: -174.847 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 952 Temperature: 0.950000 Total energy: -1787.650678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.650678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.073293 (E_RNA) where: Base-Base interactions energy: -1249.026 where: short stacking energy: -514.335 Base-Backbone interact. energy: -0.861 local terms energy: -549.186223 where: bonds (distance) C4'-P energy: -104.913 bonds (distance) P-C4' energy: -102.946 flat angles C4'-P-C4' energy: -117.558 flat angles P-C4'-P energy: -70.175 tors. eta vs tors. theta energy: -153.594 Dist. restrs. and SS energy: 11.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 952 Temperature: 1.000000 Total energy: -1772.870499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.870499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.400391 (E_RNA) where: Base-Base interactions energy: -1236.201 where: short stacking energy: -497.819 Base-Backbone interact. energy: -3.609 local terms energy: -534.590275 where: bonds (distance) C4'-P energy: -101.666 bonds (distance) P-C4' energy: -101.409 flat angles C4'-P-C4' energy: -119.684 flat angles P-C4'-P energy: -73.661 tors. eta vs tors. theta energy: -138.170 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 952 Temperature: 1.050000 Total energy: -1692.161050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.161050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.240918 (E_RNA) where: Base-Base interactions energy: -1165.926 where: short stacking energy: -478.688 Base-Backbone interact. energy: -2.588 local terms energy: -524.727805 where: bonds (distance) C4'-P energy: -102.880 bonds (distance) P-C4' energy: -94.085 flat angles C4'-P-C4' energy: -111.240 flat angles P-C4'-P energy: -76.920 tors. eta vs tors. theta energy: -139.602 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 952 Temperature: 1.100000 Total energy: -1593.721129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.721129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.780141 (E_RNA) where: Base-Base interactions energy: -1090.457 where: short stacking energy: -450.699 Base-Backbone interact. energy: -1.933 local terms energy: -503.390248 where: bonds (distance) C4'-P energy: -96.584 bonds (distance) P-C4' energy: -88.239 flat angles C4'-P-C4' energy: -111.348 flat angles P-C4'-P energy: -75.988 tors. eta vs tors. theta energy: -131.231 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 952 Temperature: 1.150000 Total energy: -1619.416540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.416540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.885270 (E_RNA) where: Base-Base interactions energy: -1113.722 where: short stacking energy: -483.317 Base-Backbone interact. energy: -1.133 local terms energy: -507.030327 where: bonds (distance) C4'-P energy: -97.412 bonds (distance) P-C4' energy: -107.637 flat angles C4'-P-C4' energy: -102.837 flat angles P-C4'-P energy: -62.667 tors. eta vs tors. theta energy: -136.478 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 952 Temperature: 1.200000 Total energy: -1473.594923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.594923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.230849 (E_RNA) where: Base-Base interactions energy: -1017.403 where: short stacking energy: -432.721 Base-Backbone interact. energy: -2.396 local terms energy: -455.431402 where: bonds (distance) C4'-P energy: -85.377 bonds (distance) P-C4' energy: -97.187 flat angles C4'-P-C4' energy: -84.851 flat angles P-C4'-P energy: -67.794 tors. eta vs tors. theta energy: -120.222 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 952 Temperature: 1.250000 Total energy: -1373.331795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.331795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.213661 (E_RNA) where: Base-Base interactions energy: -967.061 where: short stacking energy: -396.034 Base-Backbone interact. energy: 7.667 local terms energy: -418.819683 where: bonds (distance) C4'-P energy: -82.321 bonds (distance) P-C4' energy: -83.178 flat angles C4'-P-C4' energy: -86.062 flat angles P-C4'-P energy: -58.509 tors. eta vs tors. theta energy: -108.750 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 952 Temperature: 1.300000 Total energy: -1233.193563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.193563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.511606 (E_RNA) where: Base-Base interactions energy: -882.994 where: short stacking energy: -341.704 Base-Backbone interact. energy: -0.005 local terms energy: -366.513090 where: bonds (distance) C4'-P energy: -71.394 bonds (distance) P-C4' energy: -78.828 flat angles C4'-P-C4' energy: -92.237 flat angles P-C4'-P energy: -48.918 tors. eta vs tors. theta energy: -75.136 Dist. restrs. and SS energy: 16.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 952 Temperature: 1.350000 Total energy: -1134.925294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.925294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.735980 (E_RNA) where: Base-Base interactions energy: -765.324 where: short stacking energy: -319.449 Base-Backbone interact. energy: 1.179 local terms energy: -389.590610 where: bonds (distance) C4'-P energy: -89.197 bonds (distance) P-C4' energy: -87.012 flat angles C4'-P-C4' energy: -100.143 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -77.155 Dist. restrs. and SS energy: 18.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 953 Temperature: 0.900000 Total energy: -1892.670575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.670575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.746183 (E_RNA) where: Base-Base interactions energy: -1324.928 where: short stacking energy: -573.140 Base-Backbone interact. energy: 1.840 local terms energy: -576.658947 where: bonds (distance) C4'-P energy: -95.815 bonds (distance) P-C4' energy: -105.866 flat angles C4'-P-C4' energy: -112.642 flat angles P-C4'-P energy: -89.218 tors. eta vs tors. theta energy: -173.119 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 953 Temperature: 0.950000 Total energy: -1834.715190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.715190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.959458 (E_RNA) where: Base-Base interactions energy: -1279.908 where: short stacking energy: -527.539 Base-Backbone interact. energy: -4.403 local terms energy: -551.648740 where: bonds (distance) C4'-P energy: -93.855 bonds (distance) P-C4' energy: -113.656 flat angles C4'-P-C4' energy: -115.507 flat angles P-C4'-P energy: -75.219 tors. eta vs tors. theta energy: -153.411 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 953 Temperature: 1.000000 Total energy: -1784.786760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.786760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.612661 (E_RNA) where: Base-Base interactions energy: -1276.740 where: short stacking energy: -524.550 Base-Backbone interact. energy: -1.320 local terms energy: -518.551835 where: bonds (distance) C4'-P energy: -89.359 bonds (distance) P-C4' energy: -97.859 flat angles C4'-P-C4' energy: -113.324 flat angles P-C4'-P energy: -74.919 tors. eta vs tors. theta energy: -143.091 Dist. restrs. and SS energy: 11.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 953 Temperature: 1.050000 Total energy: -1722.379917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.379917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.323468 (E_RNA) where: Base-Base interactions energy: -1179.960 where: short stacking energy: -482.479 Base-Backbone interact. energy: -2.333 local terms energy: -542.030205 where: bonds (distance) C4'-P energy: -110.238 bonds (distance) P-C4' energy: -100.062 flat angles C4'-P-C4' energy: -104.529 flat angles P-C4'-P energy: -85.865 tors. eta vs tors. theta energy: -141.336 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 953 Temperature: 1.100000 Total energy: -1676.254665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.254665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.375572 (E_RNA) where: Base-Base interactions energy: -1155.643 where: short stacking energy: -483.210 Base-Backbone interact. energy: -2.872 local terms energy: -518.860867 where: bonds (distance) C4'-P energy: -94.154 bonds (distance) P-C4' energy: -105.242 flat angles C4'-P-C4' energy: -98.796 flat angles P-C4'-P energy: -75.548 tors. eta vs tors. theta energy: -145.120 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 953 Temperature: 1.150000 Total energy: -1483.790397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.790397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.348304 (E_RNA) where: Base-Base interactions energy: -1016.889 where: short stacking energy: -416.786 Base-Backbone interact. energy: -1.955 local terms energy: -466.504680 where: bonds (distance) C4'-P energy: -94.373 bonds (distance) P-C4' energy: -86.337 flat angles C4'-P-C4' energy: -107.709 flat angles P-C4'-P energy: -64.859 tors. eta vs tors. theta energy: -113.228 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 953 Temperature: 1.200000 Total energy: -1542.446812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.446812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.573220 (E_RNA) where: Base-Base interactions energy: -1081.505 where: short stacking energy: -442.258 Base-Backbone interact. energy: -1.741 local terms energy: -461.326910 where: bonds (distance) C4'-P energy: -90.958 bonds (distance) P-C4' energy: -81.865 flat angles C4'-P-C4' energy: -94.073 flat angles P-C4'-P energy: -67.370 tors. eta vs tors. theta energy: -127.061 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 953 Temperature: 1.250000 Total energy: -1394.212558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.212558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.091140 (E_RNA) where: Base-Base interactions energy: -956.642 where: short stacking energy: -383.476 Base-Backbone interact. energy: -0.642 local terms energy: -441.807008 where: bonds (distance) C4'-P energy: -71.314 bonds (distance) P-C4' energy: -83.026 flat angles C4'-P-C4' energy: -101.406 flat angles P-C4'-P energy: -75.173 tors. eta vs tors. theta energy: -110.887 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 953 Temperature: 1.300000 Total energy: -1256.626605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.626605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.854007 (E_RNA) where: Base-Base interactions energy: -893.587 where: short stacking energy: -346.742 Base-Backbone interact. energy: 3.215 local terms energy: -387.481723 where: bonds (distance) C4'-P energy: -71.598 bonds (distance) P-C4' energy: -74.845 flat angles C4'-P-C4' energy: -93.816 flat angles P-C4'-P energy: -58.529 tors. eta vs tors. theta energy: -88.695 Dist. restrs. and SS energy: 21.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 953 Temperature: 1.350000 Total energy: -1151.884438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.884438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.936626 (E_RNA) where: Base-Base interactions energy: -812.186 where: short stacking energy: -325.370 Base-Backbone interact. energy: 0.869 local terms energy: -352.618945 where: bonds (distance) C4'-P energy: -65.055 bonds (distance) P-C4' energy: -81.502 flat angles C4'-P-C4' energy: -92.322 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -74.552 Dist. restrs. and SS energy: 12.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 954 Temperature: 0.900000 Total energy: -1890.604211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.604211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.962407 (E_RNA) where: Base-Base interactions energy: -1327.546 where: short stacking energy: -561.557 Base-Backbone interact. energy: -0.289 local terms energy: -569.127848 where: bonds (distance) C4'-P energy: -93.797 bonds (distance) P-C4' energy: -100.684 flat angles C4'-P-C4' energy: -118.932 flat angles P-C4'-P energy: -82.295 tors. eta vs tors. theta energy: -173.419 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 954 Temperature: 0.950000 Total energy: -1794.660805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.660805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.591965 (E_RNA) where: Base-Base interactions energy: -1261.608 where: short stacking energy: -517.124 Base-Backbone interact. energy: -2.740 local terms energy: -531.244159 where: bonds (distance) C4'-P energy: -92.503 bonds (distance) P-C4' energy: -94.093 flat angles C4'-P-C4' energy: -120.521 flat angles P-C4'-P energy: -75.839 tors. eta vs tors. theta energy: -148.288 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 954 Temperature: 1.000000 Total energy: -1765.373882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.373882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.734689 (E_RNA) where: Base-Base interactions energy: -1255.043 where: short stacking energy: -513.304 Base-Backbone interact. energy: -4.361 local terms energy: -519.331215 where: bonds (distance) C4'-P energy: -106.974 bonds (distance) P-C4' energy: -93.296 flat angles C4'-P-C4' energy: -105.478 flat angles P-C4'-P energy: -60.565 tors. eta vs tors. theta energy: -153.019 Dist. restrs. and SS energy: 13.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 954 Temperature: 1.050000 Total energy: -1690.180947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.180947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.154382 (E_RNA) where: Base-Base interactions energy: -1156.701 where: short stacking energy: -482.003 Base-Backbone interact. energy: -0.897 local terms energy: -534.556365 where: bonds (distance) C4'-P energy: -89.519 bonds (distance) P-C4' energy: -102.390 flat angles C4'-P-C4' energy: -119.915 flat angles P-C4'-P energy: -77.684 tors. eta vs tors. theta energy: -145.048 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 954 Temperature: 1.100000 Total energy: -1637.575296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.575296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.724548 (E_RNA) where: Base-Base interactions energy: -1148.096 where: short stacking energy: -457.555 Base-Backbone interact. energy: -2.483 local terms energy: -488.145876 where: bonds (distance) C4'-P energy: -97.577 bonds (distance) P-C4' energy: -91.607 flat angles C4'-P-C4' energy: -100.533 flat angles P-C4'-P energy: -72.592 tors. eta vs tors. theta energy: -125.837 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 954 Temperature: 1.150000 Total energy: -1503.677952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.677952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.608886 (E_RNA) where: Base-Base interactions energy: -1040.788 where: short stacking energy: -436.711 Base-Backbone interact. energy: -1.124 local terms energy: -465.696160 where: bonds (distance) C4'-P energy: -87.670 bonds (distance) P-C4' energy: -84.576 flat angles C4'-P-C4' energy: -90.182 flat angles P-C4'-P energy: -63.323 tors. eta vs tors. theta energy: -139.945 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 954 Temperature: 1.200000 Total energy: -1556.444442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.444442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.766478 (E_RNA) where: Base-Base interactions energy: -1094.000 where: short stacking energy: -428.917 Base-Backbone interact. energy: -2.535 local terms energy: -461.231892 where: bonds (distance) C4'-P energy: -83.544 bonds (distance) P-C4' energy: -78.889 flat angles C4'-P-C4' energy: -104.178 flat angles P-C4'-P energy: -72.550 tors. eta vs tors. theta energy: -122.070 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 954 Temperature: 1.250000 Total energy: -1359.420117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.420117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.529631 (E_RNA) where: Base-Base interactions energy: -934.776 where: short stacking energy: -364.866 Base-Backbone interact. energy: -3.671 local terms energy: -423.082958 where: bonds (distance) C4'-P energy: -91.136 bonds (distance) P-C4' energy: -90.340 flat angles C4'-P-C4' energy: -87.636 flat angles P-C4'-P energy: -59.292 tors. eta vs tors. theta energy: -94.679 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 954 Temperature: 1.300000 Total energy: -1333.160310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.160310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.306654 (E_RNA) where: Base-Base interactions energy: -914.684 where: short stacking energy: -381.221 Base-Backbone interact. energy: -3.589 local terms energy: -425.033482 where: bonds (distance) C4'-P energy: -84.754 bonds (distance) P-C4' energy: -98.993 flat angles C4'-P-C4' energy: -92.542 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -98.038 Dist. restrs. and SS energy: 10.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 954 Temperature: 1.350000 Total energy: -1149.355237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.355237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.477796 (E_RNA) where: Base-Base interactions energy: -775.712 where: short stacking energy: -292.640 Base-Backbone interact. energy: -2.535 local terms energy: -382.231377 where: bonds (distance) C4'-P energy: -77.522 bonds (distance) P-C4' energy: -96.322 flat angles C4'-P-C4' energy: -82.299 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -79.493 Dist. restrs. and SS energy: 11.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 955 Temperature: 0.900000 Total energy: -1906.697919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.697919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.717393 (E_RNA) where: Base-Base interactions energy: -1323.449 where: short stacking energy: -580.765 Base-Backbone interact. energy: -1.770 local terms energy: -588.498817 where: bonds (distance) C4'-P energy: -106.038 bonds (distance) P-C4' energy: -109.752 flat angles C4'-P-C4' energy: -114.063 flat angles P-C4'-P energy: -82.861 tors. eta vs tors. theta energy: -175.785 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 955 Temperature: 0.950000 Total energy: -1823.852854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.852854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.447032 (E_RNA) where: Base-Base interactions energy: -1256.069 where: short stacking energy: -523.760 Base-Backbone interact. energy: -3.577 local terms energy: -565.800896 where: bonds (distance) C4'-P energy: -100.103 bonds (distance) P-C4' energy: -110.312 flat angles C4'-P-C4' energy: -122.255 flat angles P-C4'-P energy: -86.977 tors. eta vs tors. theta energy: -146.154 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 955 Temperature: 1.000000 Total energy: -1772.204793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.204793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.301239 (E_RNA) where: Base-Base interactions energy: -1265.224 where: short stacking energy: -522.931 Base-Backbone interact. energy: -1.595 local terms energy: -517.481899 where: bonds (distance) C4'-P energy: -92.503 bonds (distance) P-C4' energy: -101.901 flat angles C4'-P-C4' energy: -105.964 flat angles P-C4'-P energy: -64.889 tors. eta vs tors. theta energy: -152.225 Dist. restrs. and SS energy: 12.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 955 Temperature: 1.050000 Total energy: -1730.518622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.518622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.365757 (E_RNA) where: Base-Base interactions energy: -1220.370 where: short stacking energy: -501.215 Base-Backbone interact. energy: -0.176 local terms energy: -512.819664 where: bonds (distance) C4'-P energy: -83.948 bonds (distance) P-C4' energy: -88.388 flat angles C4'-P-C4' energy: -122.012 flat angles P-C4'-P energy: -69.555 tors. eta vs tors. theta energy: -148.916 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 955 Temperature: 1.100000 Total energy: -1617.560538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.560538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.864898 (E_RNA) where: Base-Base interactions energy: -1121.276 where: short stacking energy: -455.132 Base-Backbone interact. energy: -3.323 local terms energy: -495.265744 where: bonds (distance) C4'-P energy: -90.562 bonds (distance) P-C4' energy: -92.559 flat angles C4'-P-C4' energy: -102.041 flat angles P-C4'-P energy: -66.747 tors. eta vs tors. theta energy: -143.356 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 955 Temperature: 1.150000 Total energy: -1519.885142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.885142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.901925 (E_RNA) where: Base-Base interactions energy: -1049.269 where: short stacking energy: -448.237 Base-Backbone interact. energy: -0.340 local terms energy: -473.292879 where: bonds (distance) C4'-P energy: -97.639 bonds (distance) P-C4' energy: -87.644 flat angles C4'-P-C4' energy: -102.613 flat angles P-C4'-P energy: -64.780 tors. eta vs tors. theta energy: -120.617 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 955 Temperature: 1.200000 Total energy: -1421.821295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.821295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.188754 (E_RNA) where: Base-Base interactions energy: -998.686 where: short stacking energy: -413.001 Base-Backbone interact. energy: 1.706 local terms energy: -428.208973 where: bonds (distance) C4'-P energy: -75.893 bonds (distance) P-C4' energy: -89.782 flat angles C4'-P-C4' energy: -91.624 flat angles P-C4'-P energy: -70.038 tors. eta vs tors. theta energy: -100.872 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 955 Temperature: 1.250000 Total energy: -1410.466188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.466188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.724616 (E_RNA) where: Base-Base interactions energy: -991.141 where: short stacking energy: -398.807 Base-Backbone interact. energy: -1.726 local terms energy: -419.857879 where: bonds (distance) C4'-P energy: -94.361 bonds (distance) P-C4' energy: -71.037 flat angles C4'-P-C4' energy: -96.406 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -103.161 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 955 Temperature: 1.300000 Total energy: -1293.016861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.016861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.409452 (E_RNA) where: Base-Base interactions energy: -876.195 where: short stacking energy: -336.712 Base-Backbone interact. energy: -3.494 local terms energy: -426.720582 where: bonds (distance) C4'-P energy: -86.901 bonds (distance) P-C4' energy: -86.766 flat angles C4'-P-C4' energy: -93.770 flat angles P-C4'-P energy: -59.156 tors. eta vs tors. theta energy: -100.128 Dist. restrs. and SS energy: 13.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 955 Temperature: 1.350000 Total energy: -1181.273469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.273469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.689765 (E_RNA) where: Base-Base interactions energy: -802.725 where: short stacking energy: -299.442 Base-Backbone interact. energy: 2.834 local terms energy: -390.798910 where: bonds (distance) C4'-P energy: -88.587 bonds (distance) P-C4' energy: -81.127 flat angles C4'-P-C4' energy: -95.713 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -85.717 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 956 Temperature: 0.900000 Total energy: -1934.807367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.807367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.384448 (E_RNA) where: Base-Base interactions energy: -1342.104 where: short stacking energy: -577.684 Base-Backbone interact. energy: -0.298 local terms energy: -598.982837 where: bonds (distance) C4'-P energy: -98.711 bonds (distance) P-C4' energy: -110.319 flat angles C4'-P-C4' energy: -115.342 flat angles P-C4'-P energy: -90.551 tors. eta vs tors. theta energy: -184.059 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 956 Temperature: 0.950000 Total energy: -1813.763184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.763184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.001259 (E_RNA) where: Base-Base interactions energy: -1269.532 where: short stacking energy: -528.443 Base-Backbone interact. energy: -4.131 local terms energy: -541.338367 where: bonds (distance) C4'-P energy: -91.246 bonds (distance) P-C4' energy: -99.920 flat angles C4'-P-C4' energy: -108.056 flat angles P-C4'-P energy: -89.629 tors. eta vs tors. theta energy: -152.488 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 956 Temperature: 1.000000 Total energy: -1743.019678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.019678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.837000 (E_RNA) where: Base-Base interactions energy: -1228.853 where: short stacking energy: -495.561 Base-Backbone interact. energy: -3.420 local terms energy: -521.564505 where: bonds (distance) C4'-P energy: -96.466 bonds (distance) P-C4' energy: -89.091 flat angles C4'-P-C4' energy: -108.061 flat angles P-C4'-P energy: -75.024 tors. eta vs tors. theta energy: -152.923 Dist. restrs. and SS energy: 10.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 956 Temperature: 1.050000 Total energy: -1715.417107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.417107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.247238 (E_RNA) where: Base-Base interactions energy: -1187.340 where: short stacking energy: -510.289 Base-Backbone interact. energy: 1.378 local terms energy: -533.285776 where: bonds (distance) C4'-P energy: -89.227 bonds (distance) P-C4' energy: -97.120 flat angles C4'-P-C4' energy: -111.625 flat angles P-C4'-P energy: -83.912 tors. eta vs tors. theta energy: -151.401 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 956 Temperature: 1.100000 Total energy: -1644.541390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.541390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.766465 (E_RNA) where: Base-Base interactions energy: -1125.432 where: short stacking energy: -465.499 Base-Backbone interact. energy: -0.997 local terms energy: -519.337086 where: bonds (distance) C4'-P energy: -82.889 bonds (distance) P-C4' energy: -97.123 flat angles C4'-P-C4' energy: -112.240 flat angles P-C4'-P energy: -86.525 tors. eta vs tors. theta energy: -140.560 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 956 Temperature: 1.150000 Total energy: -1480.188294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.188294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.458947 (E_RNA) where: Base-Base interactions energy: -1028.864 where: short stacking energy: -417.053 Base-Backbone interact. energy: -1.185 local terms energy: -451.409845 where: bonds (distance) C4'-P energy: -98.660 bonds (distance) P-C4' energy: -82.436 flat angles C4'-P-C4' energy: -92.426 flat angles P-C4'-P energy: -66.533 tors. eta vs tors. theta energy: -111.354 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 956 Temperature: 1.200000 Total energy: -1491.575113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.575113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.846109 (E_RNA) where: Base-Base interactions energy: -1039.805 where: short stacking energy: -432.527 Base-Backbone interact. energy: -1.346 local terms energy: -451.695388 where: bonds (distance) C4'-P energy: -76.976 bonds (distance) P-C4' energy: -78.773 flat angles C4'-P-C4' energy: -113.180 flat angles P-C4'-P energy: -59.575 tors. eta vs tors. theta energy: -123.190 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 956 Temperature: 1.250000 Total energy: -1381.822866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.822866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.371034 (E_RNA) where: Base-Base interactions energy: -970.029 where: short stacking energy: -402.868 Base-Backbone interact. energy: -0.375 local terms energy: -413.966255 where: bonds (distance) C4'-P energy: -71.092 bonds (distance) P-C4' energy: -82.072 flat angles C4'-P-C4' energy: -96.302 flat angles P-C4'-P energy: -64.693 tors. eta vs tors. theta energy: -99.808 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 956 Temperature: 1.300000 Total energy: -1298.214128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.214128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.587484 (E_RNA) where: Base-Base interactions energy: -892.995 where: short stacking energy: -361.923 Base-Backbone interact. energy: -3.509 local terms energy: -414.082762 where: bonds (distance) C4'-P energy: -79.001 bonds (distance) P-C4' energy: -97.925 flat angles C4'-P-C4' energy: -86.211 flat angles P-C4'-P energy: -54.529 tors. eta vs tors. theta energy: -96.417 Dist. restrs. and SS energy: 12.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 956 Temperature: 1.350000 Total energy: -1104.988740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.988740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.294390 (E_RNA) where: Base-Base interactions energy: -761.528 where: short stacking energy: -304.303 Base-Backbone interact. energy: -2.585 local terms energy: -360.182043 where: bonds (distance) C4'-P energy: -62.526 bonds (distance) P-C4' energy: -94.039 flat angles C4'-P-C4' energy: -83.857 flat angles P-C4'-P energy: -48.771 tors. eta vs tors. theta energy: -70.990 Dist. restrs. and SS energy: 19.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 957 Temperature: 0.900000 Total energy: -1935.330819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.330819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.515509 (E_RNA) where: Base-Base interactions energy: -1341.119 where: short stacking energy: -581.384 Base-Backbone interact. energy: 3.260 local terms energy: -604.656519 where: bonds (distance) C4'-P energy: -108.646 bonds (distance) P-C4' energy: -105.820 flat angles C4'-P-C4' energy: -128.821 flat angles P-C4'-P energy: -81.947 tors. eta vs tors. theta energy: -179.424 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 957 Temperature: 0.950000 Total energy: -1797.042410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.042410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.528235 (E_RNA) where: Base-Base interactions energy: -1276.117 where: short stacking energy: -514.857 Base-Backbone interact. energy: -0.583 local terms energy: -533.827706 where: bonds (distance) C4'-P energy: -100.270 bonds (distance) P-C4' energy: -108.219 flat angles C4'-P-C4' energy: -110.632 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -154.018 Dist. restrs. and SS energy: 13.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 957 Temperature: 1.000000 Total energy: -1789.479312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.479312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.998590 (E_RNA) where: Base-Base interactions energy: -1240.448 where: short stacking energy: -523.669 Base-Backbone interact. energy: -2.093 local terms energy: -549.457114 where: bonds (distance) C4'-P energy: -96.352 bonds (distance) P-C4' energy: -108.703 flat angles C4'-P-C4' energy: -117.863 flat angles P-C4'-P energy: -76.129 tors. eta vs tors. theta energy: -150.411 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 957 Temperature: 1.050000 Total energy: -1729.615974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.615974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.797650 (E_RNA) where: Base-Base interactions energy: -1194.439 where: short stacking energy: -494.717 Base-Backbone interact. energy: 4.328 local terms energy: -541.686126 where: bonds (distance) C4'-P energy: -103.323 bonds (distance) P-C4' energy: -90.214 flat angles C4'-P-C4' energy: -111.691 flat angles P-C4'-P energy: -82.329 tors. eta vs tors. theta energy: -154.129 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 957 Temperature: 1.100000 Total energy: -1625.648465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.648465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.170166 (E_RNA) where: Base-Base interactions energy: -1144.165 where: short stacking energy: -469.558 Base-Backbone interact. energy: -1.418 local terms energy: -481.587260 where: bonds (distance) C4'-P energy: -82.593 bonds (distance) P-C4' energy: -101.647 flat angles C4'-P-C4' energy: -108.851 flat angles P-C4'-P energy: -64.099 tors. eta vs tors. theta energy: -124.397 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 957 Temperature: 1.150000 Total energy: -1484.069674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.069674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.570460 (E_RNA) where: Base-Base interactions energy: -1020.635 where: short stacking energy: -444.408 Base-Backbone interact. energy: -0.945 local terms energy: -463.990490 where: bonds (distance) C4'-P energy: -85.263 bonds (distance) P-C4' energy: -72.774 flat angles C4'-P-C4' energy: -98.959 flat angles P-C4'-P energy: -80.652 tors. eta vs tors. theta energy: -126.342 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 957 Temperature: 1.200000 Total energy: -1471.909582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.909582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.923866 (E_RNA) where: Base-Base interactions energy: -1003.567 where: short stacking energy: -410.112 Base-Backbone interact. energy: 3.407 local terms energy: -473.764683 where: bonds (distance) C4'-P energy: -100.431 bonds (distance) P-C4' energy: -78.383 flat angles C4'-P-C4' energy: -107.473 flat angles P-C4'-P energy: -71.928 tors. eta vs tors. theta energy: -115.549 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 957 Temperature: 1.250000 Total energy: -1369.080512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.080512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.416876 (E_RNA) where: Base-Base interactions energy: -946.856 where: short stacking energy: -385.641 Base-Backbone interact. energy: -0.448 local terms energy: -424.112773 where: bonds (distance) C4'-P energy: -76.253 bonds (distance) P-C4' energy: -78.269 flat angles C4'-P-C4' energy: -101.896 flat angles P-C4'-P energy: -61.462 tors. eta vs tors. theta energy: -106.233 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 957 Temperature: 1.300000 Total energy: -1276.217244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.217244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.067591 (E_RNA) where: Base-Base interactions energy: -896.343 where: short stacking energy: -345.583 Base-Backbone interact. energy: -0.969 local terms energy: -387.756362 where: bonds (distance) C4'-P energy: -80.551 bonds (distance) P-C4' energy: -80.641 flat angles C4'-P-C4' energy: -103.581 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -85.493 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 957 Temperature: 1.350000 Total energy: -1132.877415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.877415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.197029 (E_RNA) where: Base-Base interactions energy: -790.693 where: short stacking energy: -317.742 Base-Backbone interact. energy: -2.525 local terms energy: -348.979485 where: bonds (distance) C4'-P energy: -69.557 bonds (distance) P-C4' energy: -81.438 flat angles C4'-P-C4' energy: -76.336 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -87.889 Dist. restrs. and SS energy: 9.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 958 Temperature: 0.900000 Total energy: -1918.961224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.961224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.030696 (E_RNA) where: Base-Base interactions energy: -1357.339 where: short stacking energy: -574.297 Base-Backbone interact. energy: -1.134 local terms energy: -567.558149 where: bonds (distance) C4'-P energy: -92.776 bonds (distance) P-C4' energy: -91.909 flat angles C4'-P-C4' energy: -124.315 flat angles P-C4'-P energy: -82.921 tors. eta vs tors. theta energy: -175.636 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 958 Temperature: 0.950000 Total energy: -1834.177935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.177935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.655513 (E_RNA) where: Base-Base interactions energy: -1298.306 where: short stacking energy: -537.268 Base-Backbone interact. energy: -2.933 local terms energy: -543.416583 where: bonds (distance) C4'-P energy: -102.276 bonds (distance) P-C4' energy: -103.304 flat angles C4'-P-C4' energy: -110.151 flat angles P-C4'-P energy: -74.864 tors. eta vs tors. theta energy: -152.821 Dist. restrs. and SS energy: 10.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 958 Temperature: 1.000000 Total energy: -1747.179101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.179101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.026082 (E_RNA) where: Base-Base interactions energy: -1213.401 where: short stacking energy: -508.458 Base-Backbone interact. energy: -5.089 local terms energy: -530.536849 where: bonds (distance) C4'-P energy: -93.667 bonds (distance) P-C4' energy: -87.417 flat angles C4'-P-C4' energy: -113.870 flat angles P-C4'-P energy: -86.645 tors. eta vs tors. theta energy: -148.937 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 958 Temperature: 1.050000 Total energy: -1728.579221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.579221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.033713 (E_RNA) where: Base-Base interactions energy: -1214.102 where: short stacking energy: -488.477 Base-Backbone interact. energy: -0.731 local terms energy: -516.200848 where: bonds (distance) C4'-P energy: -84.192 bonds (distance) P-C4' energy: -99.127 flat angles C4'-P-C4' energy: -107.826 flat angles P-C4'-P energy: -68.734 tors. eta vs tors. theta energy: -156.321 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 958 Temperature: 1.100000 Total energy: -1641.727156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.727156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.487002 (E_RNA) where: Base-Base interactions energy: -1155.721 where: short stacking energy: -493.411 Base-Backbone interact. energy: -1.960 local terms energy: -485.805749 where: bonds (distance) C4'-P energy: -80.831 bonds (distance) P-C4' energy: -80.943 flat angles C4'-P-C4' energy: -112.711 flat angles P-C4'-P energy: -62.764 tors. eta vs tors. theta energy: -148.558 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 958 Temperature: 1.150000 Total energy: -1501.124036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.124036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.679486 (E_RNA) where: Base-Base interactions energy: -1021.369 where: short stacking energy: -438.384 Base-Backbone interact. energy: -1.507 local terms energy: -479.803373 where: bonds (distance) C4'-P energy: -84.887 bonds (distance) P-C4' energy: -96.505 flat angles C4'-P-C4' energy: -104.321 flat angles P-C4'-P energy: -76.698 tors. eta vs tors. theta energy: -117.394 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 958 Temperature: 1.200000 Total energy: -1406.326696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.326696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.530240 (E_RNA) where: Base-Base interactions energy: -970.132 where: short stacking energy: -398.506 Base-Backbone interact. energy: -1.562 local terms energy: -438.835761 where: bonds (distance) C4'-P energy: -90.706 bonds (distance) P-C4' energy: -100.775 flat angles C4'-P-C4' energy: -93.906 flat angles P-C4'-P energy: -62.550 tors. eta vs tors. theta energy: -90.900 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 958 Temperature: 1.250000 Total energy: -1422.972093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.972093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.640290 (E_RNA) where: Base-Base interactions energy: -994.758 where: short stacking energy: -413.837 Base-Backbone interact. energy: -2.852 local terms energy: -429.029749 where: bonds (distance) C4'-P energy: -74.957 bonds (distance) P-C4' energy: -83.874 flat angles C4'-P-C4' energy: -101.410 flat angles P-C4'-P energy: -60.064 tors. eta vs tors. theta energy: -108.725 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 958 Temperature: 1.300000 Total energy: -1290.608291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.608291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.343772 (E_RNA) where: Base-Base interactions energy: -920.932 where: short stacking energy: -368.523 Base-Backbone interact. energy: -0.751 local terms energy: -381.660451 where: bonds (distance) C4'-P energy: -73.795 bonds (distance) P-C4' energy: -84.444 flat angles C4'-P-C4' energy: -92.771 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -85.666 Dist. restrs. and SS energy: 12.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 958 Temperature: 1.350000 Total energy: -1164.670977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.670977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.326264 (E_RNA) where: Base-Base interactions energy: -795.866 where: short stacking energy: -297.070 Base-Backbone interact. energy: 0.724 local terms energy: -381.184216 where: bonds (distance) C4'-P energy: -79.424 bonds (distance) P-C4' energy: -103.171 flat angles C4'-P-C4' energy: -93.215 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: 11.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 959 Temperature: 0.900000 Total energy: -1931.204780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.204780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.913426 (E_RNA) where: Base-Base interactions energy: -1352.594 where: short stacking energy: -551.756 Base-Backbone interact. energy: -2.829 local terms energy: -582.490099 where: bonds (distance) C4'-P energy: -104.961 bonds (distance) P-C4' energy: -102.367 flat angles C4'-P-C4' energy: -127.288 flat angles P-C4'-P energy: -75.485 tors. eta vs tors. theta energy: -172.389 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 959 Temperature: 0.950000 Total energy: -1832.475956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.475956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.414829 (E_RNA) where: Base-Base interactions energy: -1290.585 where: short stacking energy: -528.117 Base-Backbone interact. energy: -2.737 local terms energy: -551.092512 where: bonds (distance) C4'-P energy: -110.286 bonds (distance) P-C4' energy: -97.775 flat angles C4'-P-C4' energy: -122.911 flat angles P-C4'-P energy: -69.076 tors. eta vs tors. theta energy: -151.045 Dist. restrs. and SS energy: 11.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 959 Temperature: 1.000000 Total energy: -1761.950514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.950514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.930752 (E_RNA) where: Base-Base interactions energy: -1249.532 where: short stacking energy: -476.254 Base-Backbone interact. energy: -2.196 local terms energy: -512.203000 where: bonds (distance) C4'-P energy: -83.806 bonds (distance) P-C4' energy: -101.880 flat angles C4'-P-C4' energy: -108.004 flat angles P-C4'-P energy: -81.680 tors. eta vs tors. theta energy: -136.832 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 959 Temperature: 1.050000 Total energy: -1748.299958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.299958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.543809 (E_RNA) where: Base-Base interactions energy: -1205.709 where: short stacking energy: -487.160 Base-Backbone interact. energy: -2.730 local terms energy: -541.105066 where: bonds (distance) C4'-P energy: -86.089 bonds (distance) P-C4' energy: -106.079 flat angles C4'-P-C4' energy: -119.219 flat angles P-C4'-P energy: -80.843 tors. eta vs tors. theta energy: -148.875 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 959 Temperature: 1.100000 Total energy: -1623.007500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.007500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.431027 (E_RNA) where: Base-Base interactions energy: -1144.800 where: short stacking energy: -471.443 Base-Backbone interact. energy: 1.404 local terms energy: -485.035358 where: bonds (distance) C4'-P energy: -83.506 bonds (distance) P-C4' energy: -83.605 flat angles C4'-P-C4' energy: -106.975 flat angles P-C4'-P energy: -69.836 tors. eta vs tors. theta energy: -141.113 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 959 Temperature: 1.150000 Total energy: -1509.556437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.556437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.433959 (E_RNA) where: Base-Base interactions energy: -1056.865 where: short stacking energy: -400.615 Base-Backbone interact. energy: 0.556 local terms energy: -459.124684 where: bonds (distance) C4'-P energy: -95.014 bonds (distance) P-C4' energy: -85.486 flat angles C4'-P-C4' energy: -110.731 flat angles P-C4'-P energy: -61.526 tors. eta vs tors. theta energy: -106.367 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 959 Temperature: 1.200000 Total energy: -1411.920233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.920233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.595559 (E_RNA) where: Base-Base interactions energy: -958.504 where: short stacking energy: -372.228 Base-Backbone interact. energy: -0.788 local terms energy: -455.303365 where: bonds (distance) C4'-P energy: -86.884 bonds (distance) P-C4' energy: -85.187 flat angles C4'-P-C4' energy: -109.011 flat angles P-C4'-P energy: -73.534 tors. eta vs tors. theta energy: -100.687 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 959 Temperature: 1.250000 Total energy: -1413.500391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.500391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.549699 (E_RNA) where: Base-Base interactions energy: -980.746 where: short stacking energy: -405.195 Base-Backbone interact. energy: -2.677 local terms energy: -435.127088 where: bonds (distance) C4'-P energy: -85.408 bonds (distance) P-C4' energy: -89.081 flat angles C4'-P-C4' energy: -104.932 flat angles P-C4'-P energy: -48.995 tors. eta vs tors. theta energy: -106.711 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 959 Temperature: 1.300000 Total energy: -1294.560367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.560367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.178233 (E_RNA) where: Base-Base interactions energy: -887.399 where: short stacking energy: -328.007 Base-Backbone interact. energy: 2.212 local terms energy: -417.990911 where: bonds (distance) C4'-P energy: -86.957 bonds (distance) P-C4' energy: -82.896 flat angles C4'-P-C4' energy: -91.186 flat angles P-C4'-P energy: -56.746 tors. eta vs tors. theta energy: -100.206 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 959 Temperature: 1.350000 Total energy: -1238.471684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.471684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.260112 (E_RNA) where: Base-Base interactions energy: -835.605 where: short stacking energy: -316.802 Base-Backbone interact. energy: 0.529 local terms energy: -409.184335 where: bonds (distance) C4'-P energy: -78.140 bonds (distance) P-C4' energy: -94.931 flat angles C4'-P-C4' energy: -97.053 flat angles P-C4'-P energy: -53.497 tors. eta vs tors. theta energy: -85.564 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 960 Temperature: 0.900000 Total energy: -1919.927730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.927730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.281171 (E_RNA) where: Base-Base interactions energy: -1349.327 where: short stacking energy: -583.739 Base-Backbone interact. energy: 2.106 local terms energy: -579.061080 where: bonds (distance) C4'-P energy: -101.442 bonds (distance) P-C4' energy: -95.975 flat angles C4'-P-C4' energy: -117.415 flat angles P-C4'-P energy: -87.112 tors. eta vs tors. theta energy: -177.117 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 960 Temperature: 0.950000 Total energy: -1832.574797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.574797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.127093 (E_RNA) where: Base-Base interactions energy: -1274.942 where: short stacking energy: -540.333 Base-Backbone interact. energy: -3.859 local terms energy: -563.326006 where: bonds (distance) C4'-P energy: -108.962 bonds (distance) P-C4' energy: -99.643 flat angles C4'-P-C4' energy: -114.769 flat angles P-C4'-P energy: -78.594 tors. eta vs tors. theta energy: -161.359 Dist. restrs. and SS energy: 9.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 960 Temperature: 1.000000 Total energy: -1759.277632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.277632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.032158 (E_RNA) where: Base-Base interactions energy: -1246.126 where: short stacking energy: -525.403 Base-Backbone interact. energy: 0.748 local terms energy: -517.654811 where: bonds (distance) C4'-P energy: -96.934 bonds (distance) P-C4' energy: -98.248 flat angles C4'-P-C4' energy: -90.052 flat angles P-C4'-P energy: -81.178 tors. eta vs tors. theta energy: -151.242 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 960 Temperature: 1.050000 Total energy: -1707.407852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.407852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.239064 (E_RNA) where: Base-Base interactions energy: -1196.796 where: short stacking energy: -486.362 Base-Backbone interact. energy: 0.524 local terms energy: -513.967577 where: bonds (distance) C4'-P energy: -89.350 bonds (distance) P-C4' energy: -90.870 flat angles C4'-P-C4' energy: -114.363 flat angles P-C4'-P energy: -70.219 tors. eta vs tors. theta energy: -149.165 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 960 Temperature: 1.100000 Total energy: -1614.705196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.705196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.106568 (E_RNA) where: Base-Base interactions energy: -1113.946 where: short stacking energy: -462.743 Base-Backbone interact. energy: 4.446 local terms energy: -506.606795 where: bonds (distance) C4'-P energy: -87.594 bonds (distance) P-C4' energy: -98.440 flat angles C4'-P-C4' energy: -108.027 flat angles P-C4'-P energy: -67.558 tors. eta vs tors. theta energy: -144.988 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 960 Temperature: 1.150000 Total energy: -1506.789307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.789307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.872714 (E_RNA) where: Base-Base interactions energy: -1057.402 where: short stacking energy: -439.514 Base-Backbone interact. energy: -3.280 local terms energy: -449.189921 where: bonds (distance) C4'-P energy: -92.387 bonds (distance) P-C4' energy: -94.516 flat angles C4'-P-C4' energy: -88.043 flat angles P-C4'-P energy: -66.240 tors. eta vs tors. theta energy: -108.005 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 960 Temperature: 1.200000 Total energy: -1500.991783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.991783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.032181 (E_RNA) where: Base-Base interactions energy: -1042.955 where: short stacking energy: -426.226 Base-Backbone interact. energy: -3.851 local terms energy: -457.225876 where: bonds (distance) C4'-P energy: -88.953 bonds (distance) P-C4' energy: -99.401 flat angles C4'-P-C4' energy: -91.769 flat angles P-C4'-P energy: -58.977 tors. eta vs tors. theta energy: -118.125 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 960 Temperature: 1.250000 Total energy: -1373.659809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.659809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.984791 (E_RNA) where: Base-Base interactions energy: -967.339 where: short stacking energy: -404.726 Base-Backbone interact. energy: -3.113 local terms energy: -406.533472 where: bonds (distance) C4'-P energy: -73.800 bonds (distance) P-C4' energy: -85.553 flat angles C4'-P-C4' energy: -89.726 flat angles P-C4'-P energy: -61.179 tors. eta vs tors. theta energy: -96.275 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 960 Temperature: 1.300000 Total energy: -1255.920539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.920539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.838109 (E_RNA) where: Base-Base interactions energy: -873.110 where: short stacking energy: -340.050 Base-Backbone interact. energy: 3.004 local terms energy: -400.731384 where: bonds (distance) C4'-P energy: -82.546 bonds (distance) P-C4' energy: -87.472 flat angles C4'-P-C4' energy: -96.137 flat angles P-C4'-P energy: -53.548 tors. eta vs tors. theta energy: -81.029 Dist. restrs. and SS energy: 14.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 960 Temperature: 1.350000 Total energy: -1202.822080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.822080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.452806 (E_RNA) where: Base-Base interactions energy: -822.403 where: short stacking energy: -335.078 Base-Backbone interact. energy: -0.875 local terms energy: -384.174362 where: bonds (distance) C4'-P energy: -77.924 bonds (distance) P-C4' energy: -78.664 flat angles C4'-P-C4' energy: -93.490 flat angles P-C4'-P energy: -50.842 tors. eta vs tors. theta energy: -83.255 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 961 Temperature: 0.900000 Total energy: -1913.392122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.392122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.372936 (E_RNA) where: Base-Base interactions energy: -1346.867 where: short stacking energy: -557.377 Base-Backbone interact. energy: -2.229 local terms energy: -570.277060 where: bonds (distance) C4'-P energy: -85.838 bonds (distance) P-C4' energy: -99.777 flat angles C4'-P-C4' energy: -121.551 flat angles P-C4'-P energy: -82.971 tors. eta vs tors. theta energy: -180.140 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 961 Temperature: 0.950000 Total energy: -1827.030524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.030524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.321736 (E_RNA) where: Base-Base interactions energy: -1277.774 where: short stacking energy: -534.263 Base-Backbone interact. energy: -1.063 local terms energy: -555.485091 where: bonds (distance) C4'-P energy: -102.776 bonds (distance) P-C4' energy: -107.788 flat angles C4'-P-C4' energy: -119.815 flat angles P-C4'-P energy: -70.548 tors. eta vs tors. theta energy: -154.558 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 961 Temperature: 1.000000 Total energy: -1747.541173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.541173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.111689 (E_RNA) where: Base-Base interactions energy: -1239.276 where: short stacking energy: -503.657 Base-Backbone interact. energy: -3.408 local terms energy: -506.427704 where: bonds (distance) C4'-P energy: -75.662 bonds (distance) P-C4' energy: -98.699 flat angles C4'-P-C4' energy: -115.170 flat angles P-C4'-P energy: -72.897 tors. eta vs tors. theta energy: -143.999 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 961 Temperature: 1.050000 Total energy: -1731.222597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.222597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.769902 (E_RNA) where: Base-Base interactions energy: -1212.821 where: short stacking energy: -505.151 Base-Backbone interact. energy: -0.570 local terms energy: -521.378079 where: bonds (distance) C4'-P energy: -85.317 bonds (distance) P-C4' energy: -97.621 flat angles C4'-P-C4' energy: -117.940 flat angles P-C4'-P energy: -67.430 tors. eta vs tors. theta energy: -153.069 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 961 Temperature: 1.100000 Total energy: -1634.018951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.018951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.200202 (E_RNA) where: Base-Base interactions energy: -1136.298 where: short stacking energy: -485.397 Base-Backbone interact. energy: -2.741 local terms energy: -496.160355 where: bonds (distance) C4'-P energy: -83.703 bonds (distance) P-C4' energy: -86.682 flat angles C4'-P-C4' energy: -112.017 flat angles P-C4'-P energy: -75.021 tors. eta vs tors. theta energy: -138.737 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 961 Temperature: 1.150000 Total energy: -1508.893205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.893205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.132219 (E_RNA) where: Base-Base interactions energy: -1053.402 where: short stacking energy: -439.720 Base-Backbone interact. energy: -2.621 local terms energy: -454.109368 where: bonds (distance) C4'-P energy: -89.962 bonds (distance) P-C4' energy: -95.014 flat angles C4'-P-C4' energy: -91.456 flat angles P-C4'-P energy: -63.699 tors. eta vs tors. theta energy: -113.978 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 961 Temperature: 1.200000 Total energy: -1461.074410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.074410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.658816 (E_RNA) where: Base-Base interactions energy: -1003.316 where: short stacking energy: -413.420 Base-Backbone interact. energy: -3.940 local terms energy: -459.402895 where: bonds (distance) C4'-P energy: -89.528 bonds (distance) P-C4' energy: -100.814 flat angles C4'-P-C4' energy: -94.694 flat angles P-C4'-P energy: -66.514 tors. eta vs tors. theta energy: -107.854 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 961 Temperature: 1.250000 Total energy: -1361.417762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.417762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.330223 (E_RNA) where: Base-Base interactions energy: -942.562 where: short stacking energy: -361.815 Base-Backbone interact. energy: -2.635 local terms energy: -420.133782 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -100.724 flat angles C4'-P-C4' energy: -92.065 flat angles P-C4'-P energy: -56.583 tors. eta vs tors. theta energy: -103.902 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 961 Temperature: 1.300000 Total energy: -1256.851561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.851561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.057432 (E_RNA) where: Base-Base interactions energy: -876.149 where: short stacking energy: -364.619 Base-Backbone interact. energy: -2.169 local terms energy: -393.739330 where: bonds (distance) C4'-P energy: -74.294 bonds (distance) P-C4' energy: -76.770 flat angles C4'-P-C4' energy: -93.863 flat angles P-C4'-P energy: -56.677 tors. eta vs tors. theta energy: -92.136 Dist. restrs. and SS energy: 15.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 961 Temperature: 1.350000 Total energy: -1210.086109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.086109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.950410 (E_RNA) where: Base-Base interactions energy: -819.499 where: short stacking energy: -328.480 Base-Backbone interact. energy: -0.141 local terms energy: -394.310365 where: bonds (distance) C4'-P energy: -89.509 bonds (distance) P-C4' energy: -82.169 flat angles C4'-P-C4' energy: -79.986 flat angles P-C4'-P energy: -50.403 tors. eta vs tors. theta energy: -92.244 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 962 Temperature: 0.900000 Total energy: -1890.718553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.718553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.757881 (E_RNA) where: Base-Base interactions energy: -1323.668 where: short stacking energy: -551.585 Base-Backbone interact. energy: 0.525 local terms energy: -575.615429 where: bonds (distance) C4'-P energy: -96.294 bonds (distance) P-C4' energy: -101.548 flat angles C4'-P-C4' energy: -125.007 flat angles P-C4'-P energy: -80.379 tors. eta vs tors. theta energy: -172.388 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 962 Temperature: 0.950000 Total energy: -1863.559852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.559852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.711308 (E_RNA) where: Base-Base interactions energy: -1309.085 where: short stacking energy: -537.849 Base-Backbone interact. energy: -3.897 local terms energy: -559.729553 where: bonds (distance) C4'-P energy: -92.996 bonds (distance) P-C4' energy: -103.807 flat angles C4'-P-C4' energy: -119.078 flat angles P-C4'-P energy: -72.381 tors. eta vs tors. theta energy: -171.467 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 962 Temperature: 1.000000 Total energy: -1738.376155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.376155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.479654 (E_RNA) where: Base-Base interactions energy: -1203.267 where: short stacking energy: -485.263 Base-Backbone interact. energy: -2.191 local terms energy: -535.021775 where: bonds (distance) C4'-P energy: -94.768 bonds (distance) P-C4' energy: -101.423 flat angles C4'-P-C4' energy: -112.086 flat angles P-C4'-P energy: -77.628 tors. eta vs tors. theta energy: -149.116 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 962 Temperature: 1.050000 Total energy: -1720.671996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.671996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.099045 (E_RNA) where: Base-Base interactions energy: -1216.026 where: short stacking energy: -490.231 Base-Backbone interact. energy: -4.743 local terms energy: -501.330331 where: bonds (distance) C4'-P energy: -93.733 bonds (distance) P-C4' energy: -97.911 flat angles C4'-P-C4' energy: -105.443 flat angles P-C4'-P energy: -63.472 tors. eta vs tors. theta energy: -140.771 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 962 Temperature: 1.100000 Total energy: -1636.782332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.782332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.140250 (E_RNA) where: Base-Base interactions energy: -1119.461 where: short stacking energy: -479.006 Base-Backbone interact. energy: -2.167 local terms energy: -516.512929 where: bonds (distance) C4'-P energy: -80.024 bonds (distance) P-C4' energy: -97.886 flat angles C4'-P-C4' energy: -107.746 flat angles P-C4'-P energy: -84.791 tors. eta vs tors. theta energy: -146.066 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 962 Temperature: 1.150000 Total energy: -1537.243247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.243247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.107268 (E_RNA) where: Base-Base interactions energy: -1061.960 where: short stacking energy: -424.234 Base-Backbone interact. energy: -0.685 local terms energy: -476.462521 where: bonds (distance) C4'-P energy: -93.363 bonds (distance) P-C4' energy: -91.903 flat angles C4'-P-C4' energy: -116.372 flat angles P-C4'-P energy: -67.138 tors. eta vs tors. theta energy: -107.687 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 962 Temperature: 1.200000 Total energy: -1435.502994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.502994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.333226 (E_RNA) where: Base-Base interactions energy: -999.539 where: short stacking energy: -394.740 Base-Backbone interact. energy: -1.897 local terms energy: -440.897392 where: bonds (distance) C4'-P energy: -82.980 bonds (distance) P-C4' energy: -93.877 flat angles C4'-P-C4' energy: -95.341 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -109.826 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 962 Temperature: 1.250000 Total energy: -1336.201634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.201634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.292391 (E_RNA) where: Base-Base interactions energy: -899.441 where: short stacking energy: -359.157 Base-Backbone interact. energy: -2.934 local terms energy: -437.917291 where: bonds (distance) C4'-P energy: -79.370 bonds (distance) P-C4' energy: -98.506 flat angles C4'-P-C4' energy: -95.967 flat angles P-C4'-P energy: -77.882 tors. eta vs tors. theta energy: -86.192 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 962 Temperature: 1.300000 Total energy: -1249.666599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.666599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.047018 (E_RNA) where: Base-Base interactions energy: -876.124 where: short stacking energy: -323.796 Base-Backbone interact. energy: -1.836 local terms energy: -383.087226 where: bonds (distance) C4'-P energy: -93.343 bonds (distance) P-C4' energy: -82.728 flat angles C4'-P-C4' energy: -79.405 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -90.614 Dist. restrs. and SS energy: 11.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 962 Temperature: 1.350000 Total energy: -1214.941908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.941908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.294253 (E_RNA) where: Base-Base interactions energy: -839.853 where: short stacking energy: -326.941 Base-Backbone interact. energy: 4.689 local terms energy: -386.130549 where: bonds (distance) C4'-P energy: -79.630 bonds (distance) P-C4' energy: -82.107 flat angles C4'-P-C4' energy: -82.221 flat angles P-C4'-P energy: -67.154 tors. eta vs tors. theta energy: -75.019 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 963 Temperature: 0.900000 Total energy: -1913.264219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.264219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.235717 (E_RNA) where: Base-Base interactions energy: -1336.176 where: short stacking energy: -581.103 Base-Backbone interact. energy: -0.421 local terms energy: -583.638418 where: bonds (distance) C4'-P energy: -106.475 bonds (distance) P-C4' energy: -103.812 flat angles C4'-P-C4' energy: -121.090 flat angles P-C4'-P energy: -79.727 tors. eta vs tors. theta energy: -172.534 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 963 Temperature: 0.950000 Total energy: -1861.527044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.527044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.520819 (E_RNA) where: Base-Base interactions energy: -1314.579 where: short stacking energy: -542.742 Base-Backbone interact. energy: -3.414 local terms energy: -553.527886 where: bonds (distance) C4'-P energy: -92.890 bonds (distance) P-C4' energy: -108.124 flat angles C4'-P-C4' energy: -124.204 flat angles P-C4'-P energy: -66.632 tors. eta vs tors. theta energy: -161.678 Dist. restrs. and SS energy: 9.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 963 Temperature: 1.000000 Total energy: -1758.988730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.988730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.696301 (E_RNA) where: Base-Base interactions energy: -1195.632 where: short stacking energy: -496.255 Base-Backbone interact. energy: -1.347 local terms energy: -562.717862 where: bonds (distance) C4'-P energy: -102.711 bonds (distance) P-C4' energy: -113.519 flat angles C4'-P-C4' energy: -114.164 flat angles P-C4'-P energy: -76.451 tors. eta vs tors. theta energy: -155.873 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 963 Temperature: 1.050000 Total energy: -1716.214221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.214221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.862181 (E_RNA) where: Base-Base interactions energy: -1187.912 where: short stacking energy: -486.760 Base-Backbone interact. energy: -3.597 local terms energy: -526.353669 where: bonds (distance) C4'-P energy: -94.123 bonds (distance) P-C4' energy: -92.827 flat angles C4'-P-C4' energy: -124.145 flat angles P-C4'-P energy: -69.029 tors. eta vs tors. theta energy: -146.230 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 963 Temperature: 1.100000 Total energy: -1629.955302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.955302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.060353 (E_RNA) where: Base-Base interactions energy: -1136.777 where: short stacking energy: -455.852 Base-Backbone interact. energy: 2.132 local terms energy: -497.415538 where: bonds (distance) C4'-P energy: -90.485 bonds (distance) P-C4' energy: -94.511 flat angles C4'-P-C4' energy: -109.291 flat angles P-C4'-P energy: -65.162 tors. eta vs tors. theta energy: -137.967 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 963 Temperature: 1.150000 Total energy: -1539.331168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.331168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.120595 (E_RNA) where: Base-Base interactions energy: -1069.767 where: short stacking energy: -424.256 Base-Backbone interact. energy: -0.983 local terms energy: -470.370263 where: bonds (distance) C4'-P energy: -84.174 bonds (distance) P-C4' energy: -95.310 flat angles C4'-P-C4' energy: -109.017 flat angles P-C4'-P energy: -63.378 tors. eta vs tors. theta energy: -118.491 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 963 Temperature: 1.200000 Total energy: -1421.734260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.734260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.952702 (E_RNA) where: Base-Base interactions energy: -1001.204 where: short stacking energy: -391.557 Base-Backbone interact. energy: -1.822 local terms energy: -422.926691 where: bonds (distance) C4'-P energy: -82.308 bonds (distance) P-C4' energy: -91.898 flat angles C4'-P-C4' energy: -82.380 flat angles P-C4'-P energy: -58.826 tors. eta vs tors. theta energy: -107.516 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 963 Temperature: 1.250000 Total energy: -1334.599398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.599398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.421261 (E_RNA) where: Base-Base interactions energy: -934.900 where: short stacking energy: -363.304 Base-Backbone interact. energy: 4.698 local terms energy: -407.218971 where: bonds (distance) C4'-P energy: -72.399 bonds (distance) P-C4' energy: -104.534 flat angles C4'-P-C4' energy: -98.215 flat angles P-C4'-P energy: -45.110 tors. eta vs tors. theta energy: -86.961 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 963 Temperature: 1.300000 Total energy: -1242.560599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.560599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.164132 (E_RNA) where: Base-Base interactions energy: -837.643 where: short stacking energy: -339.448 Base-Backbone interact. energy: 0.544 local terms energy: -420.065647 where: bonds (distance) C4'-P energy: -83.991 bonds (distance) P-C4' energy: -94.582 flat angles C4'-P-C4' energy: -89.076 flat angles P-C4'-P energy: -63.484 tors. eta vs tors. theta energy: -88.933 Dist. restrs. and SS energy: 14.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 963 Temperature: 1.350000 Total energy: -1217.539694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.539694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.700849 (E_RNA) where: Base-Base interactions energy: -841.078 where: short stacking energy: -330.161 Base-Backbone interact. energy: 6.451 local terms energy: -386.074091 where: bonds (distance) C4'-P energy: -70.864 bonds (distance) P-C4' energy: -84.665 flat angles C4'-P-C4' energy: -94.171 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -88.132 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 964 Temperature: 0.900000 Total energy: -1926.089610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.089610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.580273 (E_RNA) where: Base-Base interactions energy: -1340.013 where: short stacking energy: -577.570 Base-Backbone interact. energy: -2.555 local terms energy: -590.011898 where: bonds (distance) C4'-P energy: -100.987 bonds (distance) P-C4' energy: -101.210 flat angles C4'-P-C4' energy: -126.178 flat angles P-C4'-P energy: -87.974 tors. eta vs tors. theta energy: -173.663 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 964 Temperature: 0.950000 Total energy: -1828.922457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.922457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.874012 (E_RNA) where: Base-Base interactions energy: -1296.215 where: short stacking energy: -527.905 Base-Backbone interact. energy: -3.332 local terms energy: -540.327635 where: bonds (distance) C4'-P energy: -95.651 bonds (distance) P-C4' energy: -102.393 flat angles C4'-P-C4' energy: -110.877 flat angles P-C4'-P energy: -75.764 tors. eta vs tors. theta energy: -155.642 Dist. restrs. and SS energy: 10.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 964 Temperature: 1.000000 Total energy: -1766.157504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.157504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.367208 (E_RNA) where: Base-Base interactions energy: -1236.458 where: short stacking energy: -514.361 Base-Backbone interact. energy: -2.492 local terms energy: -528.416963 where: bonds (distance) C4'-P energy: -92.623 bonds (distance) P-C4' energy: -97.049 flat angles C4'-P-C4' energy: -111.141 flat angles P-C4'-P energy: -78.974 tors. eta vs tors. theta energy: -148.631 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 964 Temperature: 1.050000 Total energy: -1680.713691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.713691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.838475 (E_RNA) where: Base-Base interactions energy: -1187.563 where: short stacking energy: -465.207 Base-Backbone interact. energy: -0.571 local terms energy: -494.705162 where: bonds (distance) C4'-P energy: -96.687 bonds (distance) P-C4' energy: -84.366 flat angles C4'-P-C4' energy: -108.104 flat angles P-C4'-P energy: -74.052 tors. eta vs tors. theta energy: -131.495 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 964 Temperature: 1.100000 Total energy: -1621.407302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.407302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.668895 (E_RNA) where: Base-Base interactions energy: -1128.622 where: short stacking energy: -484.301 Base-Backbone interact. energy: -1.293 local terms energy: -492.753816 where: bonds (distance) C4'-P energy: -90.835 bonds (distance) P-C4' energy: -82.686 flat angles C4'-P-C4' energy: -111.286 flat angles P-C4'-P energy: -66.515 tors. eta vs tors. theta energy: -141.432 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 964 Temperature: 1.150000 Total energy: -1531.366300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.366300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.667169 (E_RNA) where: Base-Base interactions energy: -1056.046 where: short stacking energy: -433.423 Base-Backbone interact. energy: 0.342 local terms energy: -476.963862 where: bonds (distance) C4'-P energy: -84.002 bonds (distance) P-C4' energy: -103.307 flat angles C4'-P-C4' energy: -101.832 flat angles P-C4'-P energy: -63.667 tors. eta vs tors. theta energy: -124.155 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 964 Temperature: 1.200000 Total energy: -1473.623658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.623658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.386916 (E_RNA) where: Base-Base interactions energy: -1043.577 where: short stacking energy: -446.147 Base-Backbone interact. energy: 0.320 local terms energy: -435.130586 where: bonds (distance) C4'-P energy: -80.311 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -99.952 flat angles P-C4'-P energy: -59.710 tors. eta vs tors. theta energy: -118.225 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 964 Temperature: 1.250000 Total energy: -1371.963508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.963508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.791009 (E_RNA) where: Base-Base interactions energy: -974.454 where: short stacking energy: -370.262 Base-Backbone interact. energy: -0.645 local terms energy: -399.691937 where: bonds (distance) C4'-P energy: -87.743 bonds (distance) P-C4' energy: -74.635 flat angles C4'-P-C4' energy: -96.031 flat angles P-C4'-P energy: -55.450 tors. eta vs tors. theta energy: -85.833 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 964 Temperature: 1.300000 Total energy: -1260.430773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.430773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.822319 (E_RNA) where: Base-Base interactions energy: -883.387 where: short stacking energy: -361.786 Base-Backbone interact. energy: 2.386 local terms energy: -387.821312 where: bonds (distance) C4'-P energy: -83.197 bonds (distance) P-C4' energy: -79.435 flat angles C4'-P-C4' energy: -86.560 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -89.325 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 964 Temperature: 1.350000 Total energy: -1219.946731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.946731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.752684 (E_RNA) where: Base-Base interactions energy: -847.919 where: short stacking energy: -326.014 Base-Backbone interact. energy: -0.888 local terms energy: -376.945673 where: bonds (distance) C4'-P energy: -67.927 bonds (distance) P-C4' energy: -83.492 flat angles C4'-P-C4' energy: -79.645 flat angles P-C4'-P energy: -62.435 tors. eta vs tors. theta energy: -83.447 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 965 Temperature: 0.900000 Total energy: -1891.625000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.625000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.787197 (E_RNA) where: Base-Base interactions energy: -1325.423 where: short stacking energy: -555.946 Base-Backbone interact. energy: 2.402 local terms energy: -574.766073 where: bonds (distance) C4'-P energy: -103.860 bonds (distance) P-C4' energy: -99.103 flat angles C4'-P-C4' energy: -116.301 flat angles P-C4'-P energy: -83.327 tors. eta vs tors. theta energy: -172.174 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 965 Temperature: 0.950000 Total energy: -1834.311000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.311000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.662156 (E_RNA) where: Base-Base interactions energy: -1300.064 where: short stacking energy: -513.701 Base-Backbone interact. energy: -4.726 local terms energy: -540.872091 where: bonds (distance) C4'-P energy: -97.907 bonds (distance) P-C4' energy: -104.004 flat angles C4'-P-C4' energy: -115.625 flat angles P-C4'-P energy: -69.514 tors. eta vs tors. theta energy: -153.823 Dist. restrs. and SS energy: 11.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 965 Temperature: 1.000000 Total energy: -1743.771365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.771365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.355384 (E_RNA) where: Base-Base interactions energy: -1219.758 where: short stacking energy: -493.575 Base-Backbone interact. energy: 0.019 local terms energy: -525.616465 where: bonds (distance) C4'-P energy: -92.731 bonds (distance) P-C4' energy: -94.789 flat angles C4'-P-C4' energy: -122.533 flat angles P-C4'-P energy: -77.541 tors. eta vs tors. theta energy: -138.024 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 965 Temperature: 1.050000 Total energy: -1716.193775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.193775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.053425 (E_RNA) where: Base-Base interactions energy: -1210.540 where: short stacking energy: -486.499 Base-Backbone interact. energy: -3.157 local terms energy: -503.356370 where: bonds (distance) C4'-P energy: -93.720 bonds (distance) P-C4' energy: -96.739 flat angles C4'-P-C4' energy: -97.707 flat angles P-C4'-P energy: -81.272 tors. eta vs tors. theta energy: -133.918 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 965 Temperature: 1.100000 Total energy: -1587.734610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.734610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.333883 (E_RNA) where: Base-Base interactions energy: -1099.521 where: short stacking energy: -448.517 Base-Backbone interact. energy: 1.298 local terms energy: -491.111250 where: bonds (distance) C4'-P energy: -87.011 bonds (distance) P-C4' energy: -86.911 flat angles C4'-P-C4' energy: -118.525 flat angles P-C4'-P energy: -64.327 tors. eta vs tors. theta energy: -134.337 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 965 Temperature: 1.150000 Total energy: -1503.971221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.971221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.277795 (E_RNA) where: Base-Base interactions energy: -1064.694 where: short stacking energy: -438.580 Base-Backbone interact. energy: -2.758 local terms energy: -437.825875 where: bonds (distance) C4'-P energy: -78.275 bonds (distance) P-C4' energy: -76.576 flat angles C4'-P-C4' energy: -102.017 flat angles P-C4'-P energy: -66.952 tors. eta vs tors. theta energy: -114.006 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 965 Temperature: 1.200000 Total energy: -1477.319678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.319678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.907949 (E_RNA) where: Base-Base interactions energy: -1039.700 where: short stacking energy: -428.739 Base-Backbone interact. energy: -0.151 local terms energy: -440.056419 where: bonds (distance) C4'-P energy: -90.425 bonds (distance) P-C4' energy: -80.208 flat angles C4'-P-C4' energy: -99.458 flat angles P-C4'-P energy: -51.297 tors. eta vs tors. theta energy: -118.668 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 965 Temperature: 1.250000 Total energy: -1321.094667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.094667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.871349 (E_RNA) where: Base-Base interactions energy: -890.337 where: short stacking energy: -364.071 Base-Backbone interact. energy: 0.301 local terms energy: -443.835520 where: bonds (distance) C4'-P energy: -93.553 bonds (distance) P-C4' energy: -85.991 flat angles C4'-P-C4' energy: -100.193 flat angles P-C4'-P energy: -64.237 tors. eta vs tors. theta energy: -99.862 Dist. restrs. and SS energy: 12.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 965 Temperature: 1.300000 Total energy: -1321.597244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.597244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.712901 (E_RNA) where: Base-Base interactions energy: -924.500 where: short stacking energy: -357.721 Base-Backbone interact. energy: -1.428 local terms energy: -401.784604 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -79.242 flat angles C4'-P-C4' energy: -94.493 flat angles P-C4'-P energy: -73.954 tors. eta vs tors. theta energy: -94.703 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 965 Temperature: 1.350000 Total energy: -1180.061621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.061621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.332355 (E_RNA) where: Base-Base interactions energy: -818.976 where: short stacking energy: -309.765 Base-Backbone interact. energy: -1.739 local terms energy: -368.616846 where: bonds (distance) C4'-P energy: -65.709 bonds (distance) P-C4' energy: -76.091 flat angles C4'-P-C4' energy: -79.155 flat angles P-C4'-P energy: -63.423 tors. eta vs tors. theta energy: -84.240 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 966 Temperature: 0.900000 Total energy: -1895.180512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.180512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.084244 (E_RNA) where: Base-Base interactions energy: -1323.686 where: short stacking energy: -571.322 Base-Backbone interact. energy: -1.782 local terms energy: -577.616545 where: bonds (distance) C4'-P energy: -106.435 bonds (distance) P-C4' energy: -111.281 flat angles C4'-P-C4' energy: -117.657 flat angles P-C4'-P energy: -73.329 tors. eta vs tors. theta energy: -168.914 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 966 Temperature: 0.950000 Total energy: -1848.458944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.458944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.351349 (E_RNA) where: Base-Base interactions energy: -1301.620 where: short stacking energy: -543.891 Base-Backbone interact. energy: -3.805 local terms energy: -551.926115 where: bonds (distance) C4'-P energy: -102.697 bonds (distance) P-C4' energy: -93.092 flat angles C4'-P-C4' energy: -110.044 flat angles P-C4'-P energy: -83.363 tors. eta vs tors. theta energy: -162.730 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 966 Temperature: 1.000000 Total energy: -1759.108921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.108921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.966480 (E_RNA) where: Base-Base interactions energy: -1224.188 where: short stacking energy: -502.681 Base-Backbone interact. energy: -2.647 local terms energy: -534.131165 where: bonds (distance) C4'-P energy: -99.770 bonds (distance) P-C4' energy: -97.074 flat angles C4'-P-C4' energy: -115.130 flat angles P-C4'-P energy: -76.538 tors. eta vs tors. theta energy: -145.619 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 966 Temperature: 1.050000 Total energy: -1714.793873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.793873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.477052 (E_RNA) where: Base-Base interactions energy: -1207.983 where: short stacking energy: -510.910 Base-Backbone interact. energy: -1.166 local terms energy: -506.327329 where: bonds (distance) C4'-P energy: -89.447 bonds (distance) P-C4' energy: -90.259 flat angles C4'-P-C4' energy: -108.148 flat angles P-C4'-P energy: -73.385 tors. eta vs tors. theta energy: -145.087 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 966 Temperature: 1.100000 Total energy: -1609.307820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.307820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.375382 (E_RNA) where: Base-Base interactions energy: -1133.670 where: short stacking energy: -475.493 Base-Backbone interact. energy: -1.347 local terms energy: -478.358366 where: bonds (distance) C4'-P energy: -85.424 bonds (distance) P-C4' energy: -91.870 flat angles C4'-P-C4' energy: -102.837 flat angles P-C4'-P energy: -63.757 tors. eta vs tors. theta energy: -134.470 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 966 Temperature: 1.150000 Total energy: -1507.151042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.151042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.246938 (E_RNA) where: Base-Base interactions energy: -1060.715 where: short stacking energy: -420.028 Base-Backbone interact. energy: -0.801 local terms energy: -446.731027 where: bonds (distance) C4'-P energy: -89.054 bonds (distance) P-C4' energy: -93.522 flat angles C4'-P-C4' energy: -81.526 flat angles P-C4'-P energy: -70.173 tors. eta vs tors. theta energy: -112.456 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 966 Temperature: 1.200000 Total energy: -1428.642755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.642755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.214530 (E_RNA) where: Base-Base interactions energy: -995.282 where: short stacking energy: -414.824 Base-Backbone interact. energy: 2.572 local terms energy: -438.504834 where: bonds (distance) C4'-P energy: -97.383 bonds (distance) P-C4' energy: -93.739 flat angles C4'-P-C4' energy: -85.766 flat angles P-C4'-P energy: -59.941 tors. eta vs tors. theta energy: -101.676 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 966 Temperature: 1.250000 Total energy: -1331.791253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.791253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.881581 (E_RNA) where: Base-Base interactions energy: -951.201 where: short stacking energy: -370.447 Base-Backbone interact. energy: 1.795 local terms energy: -393.474664 where: bonds (distance) C4'-P energy: -95.228 bonds (distance) P-C4' energy: -72.862 flat angles C4'-P-C4' energy: -86.945 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -98.972 Dist. restrs. and SS energy: 11.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 966 Temperature: 1.300000 Total energy: -1324.325855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.325855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.365386 (E_RNA) where: Base-Base interactions energy: -915.187 where: short stacking energy: -381.740 Base-Backbone interact. energy: 8.685 local terms energy: -422.863148 where: bonds (distance) C4'-P energy: -80.394 bonds (distance) P-C4' energy: -83.868 flat angles C4'-P-C4' energy: -105.196 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -103.437 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 966 Temperature: 1.350000 Total energy: -1178.120721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.120721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.862658 (E_RNA) where: Base-Base interactions energy: -797.370 where: short stacking energy: -326.234 Base-Backbone interact. energy: -0.685 local terms energy: -384.808170 where: bonds (distance) C4'-P energy: -82.276 bonds (distance) P-C4' energy: -77.619 flat angles C4'-P-C4' energy: -88.165 flat angles P-C4'-P energy: -61.520 tors. eta vs tors. theta energy: -75.228 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 967 Temperature: 0.900000 Total energy: -1893.840765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.840765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.313709 (E_RNA) where: Base-Base interactions energy: -1332.657 where: short stacking energy: -549.829 Base-Backbone interact. energy: -3.013 local terms energy: -565.644259 where: bonds (distance) C4'-P energy: -104.218 bonds (distance) P-C4' energy: -91.268 flat angles C4'-P-C4' energy: -122.502 flat angles P-C4'-P energy: -83.550 tors. eta vs tors. theta energy: -164.107 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 967 Temperature: 0.950000 Total energy: -1865.074659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.074659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.612795 (E_RNA) where: Base-Base interactions energy: -1309.962 where: short stacking energy: -545.341 Base-Backbone interact. energy: -2.822 local terms energy: -562.828234 where: bonds (distance) C4'-P energy: -106.908 bonds (distance) P-C4' energy: -104.836 flat angles C4'-P-C4' energy: -117.406 flat angles P-C4'-P energy: -74.555 tors. eta vs tors. theta energy: -159.123 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 967 Temperature: 1.000000 Total energy: -1800.899384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.899384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.197145 (E_RNA) where: Base-Base interactions energy: -1243.578 where: short stacking energy: -516.158 Base-Backbone interact. energy: -2.157 local terms energy: -557.462471 where: bonds (distance) C4'-P energy: -98.785 bonds (distance) P-C4' energy: -102.158 flat angles C4'-P-C4' energy: -119.042 flat angles P-C4'-P energy: -86.389 tors. eta vs tors. theta energy: -151.088 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 967 Temperature: 1.050000 Total energy: -1705.535563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.535563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.588715 (E_RNA) where: Base-Base interactions energy: -1178.291 where: short stacking energy: -505.043 Base-Backbone interact. energy: -1.921 local terms energy: -527.377057 where: bonds (distance) C4'-P energy: -88.142 bonds (distance) P-C4' energy: -98.006 flat angles C4'-P-C4' energy: -118.192 flat angles P-C4'-P energy: -70.671 tors. eta vs tors. theta energy: -152.366 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 967 Temperature: 1.100000 Total energy: -1614.976184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.976184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.640598 (E_RNA) where: Base-Base interactions energy: -1133.348 where: short stacking energy: -472.418 Base-Backbone interact. energy: 2.167 local terms energy: -485.459706 where: bonds (distance) C4'-P energy: -83.345 bonds (distance) P-C4' energy: -98.446 flat angles C4'-P-C4' energy: -100.378 flat angles P-C4'-P energy: -65.624 tors. eta vs tors. theta energy: -137.667 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 967 Temperature: 1.150000 Total energy: -1526.123589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.123589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.891833 (E_RNA) where: Base-Base interactions energy: -1059.125 where: short stacking energy: -434.969 Base-Backbone interact. energy: -0.775 local terms energy: -468.991822 where: bonds (distance) C4'-P energy: -80.019 bonds (distance) P-C4' energy: -93.897 flat angles C4'-P-C4' energy: -94.053 flat angles P-C4'-P energy: -77.443 tors. eta vs tors. theta energy: -123.579 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 967 Temperature: 1.200000 Total energy: -1486.668859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.668859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.566203 (E_RNA) where: Base-Base interactions energy: -1025.700 where: short stacking energy: -411.437 Base-Backbone interact. energy: -3.946 local terms energy: -462.920453 where: bonds (distance) C4'-P energy: -79.287 bonds (distance) P-C4' energy: -92.568 flat angles C4'-P-C4' energy: -109.246 flat angles P-C4'-P energy: -73.811 tors. eta vs tors. theta energy: -108.009 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 967 Temperature: 1.250000 Total energy: -1382.898320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.898320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.359033 (E_RNA) where: Base-Base interactions energy: -950.187 where: short stacking energy: -387.457 Base-Backbone interact. energy: 0.824 local terms energy: -442.996072 where: bonds (distance) C4'-P energy: -87.910 bonds (distance) P-C4' energy: -97.019 flat angles C4'-P-C4' energy: -99.585 flat angles P-C4'-P energy: -59.462 tors. eta vs tors. theta energy: -99.019 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 967 Temperature: 1.300000 Total energy: -1325.434924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.434924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.664257 (E_RNA) where: Base-Base interactions energy: -928.896 where: short stacking energy: -355.985 Base-Backbone interact. energy: 2.252 local terms energy: -403.019572 where: bonds (distance) C4'-P energy: -81.278 bonds (distance) P-C4' energy: -88.611 flat angles C4'-P-C4' energy: -92.099 flat angles P-C4'-P energy: -56.711 tors. eta vs tors. theta energy: -84.320 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 967 Temperature: 1.350000 Total energy: -1176.642717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.642717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.151658 (E_RNA) where: Base-Base interactions energy: -802.649 where: short stacking energy: -302.724 Base-Backbone interact. energy: -1.655 local terms energy: -382.847050 where: bonds (distance) C4'-P energy: -75.338 bonds (distance) P-C4' energy: -89.768 flat angles C4'-P-C4' energy: -88.875 flat angles P-C4'-P energy: -62.958 tors. eta vs tors. theta energy: -65.908 Dist. restrs. and SS energy: 10.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 968 Temperature: 0.900000 Total energy: -1881.674765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.674765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.511690 (E_RNA) where: Base-Base interactions energy: -1298.648 where: short stacking energy: -549.797 Base-Backbone interact. energy: -5.415 local terms energy: -585.448454 where: bonds (distance) C4'-P energy: -99.856 bonds (distance) P-C4' energy: -108.055 flat angles C4'-P-C4' energy: -116.568 flat angles P-C4'-P energy: -86.716 tors. eta vs tors. theta energy: -174.253 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 968 Temperature: 0.950000 Total energy: -1850.333028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.333028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.458195 (E_RNA) where: Base-Base interactions energy: -1302.311 where: short stacking energy: -542.945 Base-Backbone interact. energy: -2.187 local terms energy: -556.959595 where: bonds (distance) C4'-P energy: -95.224 bonds (distance) P-C4' energy: -112.624 flat angles C4'-P-C4' energy: -125.474 flat angles P-C4'-P energy: -71.159 tors. eta vs tors. theta energy: -152.478 Dist. restrs. and SS energy: 11.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 968 Temperature: 1.000000 Total energy: -1770.923311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.923311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.133893 (E_RNA) where: Base-Base interactions energy: -1238.987 where: short stacking energy: -510.610 Base-Backbone interact. energy: 4.543 local terms energy: -538.690191 where: bonds (distance) C4'-P energy: -99.037 bonds (distance) P-C4' energy: -101.211 flat angles C4'-P-C4' energy: -112.573 flat angles P-C4'-P energy: -73.898 tors. eta vs tors. theta energy: -151.971 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 968 Temperature: 1.050000 Total energy: -1673.481223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.481223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.575962 (E_RNA) where: Base-Base interactions energy: -1142.021 where: short stacking energy: -483.153 Base-Backbone interact. energy: -1.658 local terms energy: -531.897191 where: bonds (distance) C4'-P energy: -83.362 bonds (distance) P-C4' energy: -102.313 flat angles C4'-P-C4' energy: -122.365 flat angles P-C4'-P energy: -85.706 tors. eta vs tors. theta energy: -138.152 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 968 Temperature: 1.100000 Total energy: -1655.949621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.949621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.718075 (E_RNA) where: Base-Base interactions energy: -1153.476 where: short stacking energy: -484.052 Base-Backbone interact. energy: 0.197 local terms energy: -505.439071 where: bonds (distance) C4'-P energy: -86.831 bonds (distance) P-C4' energy: -92.371 flat angles C4'-P-C4' energy: -116.458 flat angles P-C4'-P energy: -71.768 tors. eta vs tors. theta energy: -138.011 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 968 Temperature: 1.150000 Total energy: -1498.136257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.136257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.397101 (E_RNA) where: Base-Base interactions energy: -1029.457 where: short stacking energy: -417.071 Base-Backbone interact. energy: -0.345 local terms energy: -470.594978 where: bonds (distance) C4'-P energy: -76.958 bonds (distance) P-C4' energy: -100.511 flat angles C4'-P-C4' energy: -99.257 flat angles P-C4'-P energy: -73.127 tors. eta vs tors. theta energy: -120.742 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 968 Temperature: 1.200000 Total energy: -1476.731431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.731431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.270911 (E_RNA) where: Base-Base interactions energy: -1015.973 where: short stacking energy: -412.527 Base-Backbone interact. energy: 6.476 local terms energy: -467.773478 where: bonds (distance) C4'-P energy: -87.096 bonds (distance) P-C4' energy: -97.130 flat angles C4'-P-C4' energy: -93.426 flat angles P-C4'-P energy: -71.799 tors. eta vs tors. theta energy: -118.323 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 968 Temperature: 1.250000 Total energy: -1308.367369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.367369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.040999 (E_RNA) where: Base-Base interactions energy: -931.960 where: short stacking energy: -376.698 Base-Backbone interact. energy: 2.237 local terms energy: -388.318013 where: bonds (distance) C4'-P energy: -71.404 bonds (distance) P-C4' energy: -81.661 flat angles C4'-P-C4' energy: -95.004 flat angles P-C4'-P energy: -60.302 tors. eta vs tors. theta energy: -79.947 Dist. restrs. and SS energy: 9.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 968 Temperature: 1.300000 Total energy: -1359.662212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.662212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.573919 (E_RNA) where: Base-Base interactions energy: -939.640 where: short stacking energy: -376.982 Base-Backbone interact. energy: -3.595 local terms energy: -423.339119 where: bonds (distance) C4'-P energy: -76.082 bonds (distance) P-C4' energy: -93.894 flat angles C4'-P-C4' energy: -103.956 flat angles P-C4'-P energy: -59.033 tors. eta vs tors. theta energy: -90.374 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 968 Temperature: 1.350000 Total energy: -1183.295011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.295011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.368438 (E_RNA) where: Base-Base interactions energy: -816.953 where: short stacking energy: -319.509 Base-Backbone interact. energy: -0.866 local terms energy: -368.549078 where: bonds (distance) C4'-P energy: -86.369 bonds (distance) P-C4' energy: -65.468 flat angles C4'-P-C4' energy: -83.881 flat angles P-C4'-P energy: -55.172 tors. eta vs tors. theta energy: -77.659 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 969 Temperature: 0.900000 Total energy: -1896.806802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.806802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.342428 (E_RNA) where: Base-Base interactions energy: -1300.451 where: short stacking energy: -563.469 Base-Backbone interact. energy: -2.375 local terms energy: -602.516295 where: bonds (distance) C4'-P energy: -113.782 bonds (distance) P-C4' energy: -107.084 flat angles C4'-P-C4' energy: -123.190 flat angles P-C4'-P energy: -87.187 tors. eta vs tors. theta energy: -171.273 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 969 Temperature: 0.950000 Total energy: -1825.478833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.478833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.248159 (E_RNA) where: Base-Base interactions energy: -1261.659 where: short stacking energy: -510.571 Base-Backbone interact. energy: -1.706 local terms energy: -563.883694 where: bonds (distance) C4'-P energy: -103.969 bonds (distance) P-C4' energy: -103.664 flat angles C4'-P-C4' energy: -118.263 flat angles P-C4'-P energy: -82.912 tors. eta vs tors. theta energy: -155.076 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 969 Temperature: 1.000000 Total energy: -1799.518860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.518860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.925259 (E_RNA) where: Base-Base interactions energy: -1273.040 where: short stacking energy: -520.010 Base-Backbone interact. energy: -1.982 local terms energy: -533.903330 where: bonds (distance) C4'-P energy: -100.012 bonds (distance) P-C4' energy: -95.233 flat angles C4'-P-C4' energy: -127.558 flat angles P-C4'-P energy: -63.249 tors. eta vs tors. theta energy: -147.851 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 969 Temperature: 1.050000 Total energy: -1684.142248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.142248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.841061 (E_RNA) where: Base-Base interactions energy: -1170.862 where: short stacking energy: -483.114 Base-Backbone interact. energy: -0.186 local terms energy: -515.793136 where: bonds (distance) C4'-P energy: -78.822 bonds (distance) P-C4' energy: -109.019 flat angles C4'-P-C4' energy: -113.462 flat angles P-C4'-P energy: -66.844 tors. eta vs tors. theta energy: -147.647 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 969 Temperature: 1.100000 Total energy: -1637.893275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.893275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.903782 (E_RNA) where: Base-Base interactions energy: -1159.450 where: short stacking energy: -467.947 Base-Backbone interact. energy: 0.791 local terms energy: -480.244858 where: bonds (distance) C4'-P energy: -84.085 bonds (distance) P-C4' energy: -94.130 flat angles C4'-P-C4' energy: -105.224 flat angles P-C4'-P energy: -69.436 tors. eta vs tors. theta energy: -127.370 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 969 Temperature: 1.150000 Total energy: -1453.467304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.467304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.691019 (E_RNA) where: Base-Base interactions energy: -997.719 where: short stacking energy: -405.223 Base-Backbone interact. energy: 4.157 local terms energy: -463.128499 where: bonds (distance) C4'-P energy: -67.920 bonds (distance) P-C4' energy: -82.130 flat angles C4'-P-C4' energy: -113.694 flat angles P-C4'-P energy: -74.849 tors. eta vs tors. theta energy: -124.537 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 969 Temperature: 1.200000 Total energy: -1438.603618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.603618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.787778 (E_RNA) where: Base-Base interactions energy: -1009.437 where: short stacking energy: -403.425 Base-Backbone interact. energy: -3.229 local terms energy: -427.121901 where: bonds (distance) C4'-P energy: -79.741 bonds (distance) P-C4' energy: -100.801 flat angles C4'-P-C4' energy: -95.787 flat angles P-C4'-P energy: -52.651 tors. eta vs tors. theta energy: -98.141 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 969 Temperature: 1.250000 Total energy: -1383.243657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.243657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.138697 (E_RNA) where: Base-Base interactions energy: -955.692 where: short stacking energy: -383.029 Base-Backbone interact. energy: -0.199 local terms energy: -432.248617 where: bonds (distance) C4'-P energy: -78.440 bonds (distance) P-C4' energy: -83.134 flat angles C4'-P-C4' energy: -110.049 flat angles P-C4'-P energy: -62.184 tors. eta vs tors. theta energy: -98.443 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 969 Temperature: 1.300000 Total energy: -1235.398582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.398582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.741189 (E_RNA) where: Base-Base interactions energy: -865.837 where: short stacking energy: -317.277 Base-Backbone interact. energy: -2.987 local terms energy: -376.917002 where: bonds (distance) C4'-P energy: -75.241 bonds (distance) P-C4' energy: -86.442 flat angles C4'-P-C4' energy: -82.216 flat angles P-C4'-P energy: -52.334 tors. eta vs tors. theta energy: -80.684 Dist. restrs. and SS energy: 10.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 969 Temperature: 1.350000 Total energy: -1173.300095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.300095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.907638 (E_RNA) where: Base-Base interactions energy: -837.821 where: short stacking energy: -335.112 Base-Backbone interact. energy: 2.380 local terms energy: -343.465731 where: bonds (distance) C4'-P energy: -58.925 bonds (distance) P-C4' energy: -83.212 flat angles C4'-P-C4' energy: -76.278 flat angles P-C4'-P energy: -46.881 tors. eta vs tors. theta energy: -78.169 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 970 Temperature: 0.900000 Total energy: -1909.943483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.943483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.550944 (E_RNA) where: Base-Base interactions energy: -1325.209 where: short stacking energy: -577.123 Base-Backbone interact. energy: 2.068 local terms energy: -594.409219 where: bonds (distance) C4'-P energy: -108.811 bonds (distance) P-C4' energy: -96.744 flat angles C4'-P-C4' energy: -124.087 flat angles P-C4'-P energy: -82.541 tors. eta vs tors. theta energy: -182.226 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 970 Temperature: 0.950000 Total energy: -1820.689505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.689505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.897250 (E_RNA) where: Base-Base interactions energy: -1271.728 where: short stacking energy: -516.281 Base-Backbone interact. energy: -2.096 local terms energy: -549.072755 where: bonds (distance) C4'-P energy: -105.215 bonds (distance) P-C4' energy: -96.994 flat angles C4'-P-C4' energy: -112.637 flat angles P-C4'-P energy: -85.257 tors. eta vs tors. theta energy: -148.968 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 970 Temperature: 1.000000 Total energy: -1777.833231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.833231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.732919 (E_RNA) where: Base-Base interactions energy: -1254.560 where: short stacking energy: -531.267 Base-Backbone interact. energy: -0.364 local terms energy: -529.809600 where: bonds (distance) C4'-P energy: -98.201 bonds (distance) P-C4' energy: -95.207 flat angles C4'-P-C4' energy: -115.095 flat angles P-C4'-P energy: -65.992 tors. eta vs tors. theta energy: -155.316 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 970 Temperature: 1.050000 Total energy: -1715.762000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.762000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.263401 (E_RNA) where: Base-Base interactions energy: -1185.555 where: short stacking energy: -486.835 Base-Backbone interact. energy: 0.027 local terms energy: -534.736126 where: bonds (distance) C4'-P energy: -100.458 bonds (distance) P-C4' energy: -101.993 flat angles C4'-P-C4' energy: -116.340 flat angles P-C4'-P energy: -73.413 tors. eta vs tors. theta energy: -142.532 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 970 Temperature: 1.100000 Total energy: -1638.099569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.099569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.165594 (E_RNA) where: Base-Base interactions energy: -1144.946 where: short stacking energy: -439.761 Base-Backbone interact. energy: -3.397 local terms energy: -490.822814 where: bonds (distance) C4'-P energy: -91.384 bonds (distance) P-C4' energy: -100.284 flat angles C4'-P-C4' energy: -103.094 flat angles P-C4'-P energy: -55.966 tors. eta vs tors. theta energy: -140.096 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 970 Temperature: 1.150000 Total energy: -1549.226606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.226606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.588637 (E_RNA) where: Base-Base interactions energy: -1064.404 where: short stacking energy: -460.303 Base-Backbone interact. energy: -1.238 local terms energy: -484.947344 where: bonds (distance) C4'-P energy: -98.756 bonds (distance) P-C4' energy: -104.077 flat angles C4'-P-C4' energy: -90.283 flat angles P-C4'-P energy: -70.832 tors. eta vs tors. theta energy: -120.998 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 970 Temperature: 1.200000 Total energy: -1438.844190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.844190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.560877 (E_RNA) where: Base-Base interactions energy: -1001.330 where: short stacking energy: -386.905 Base-Backbone interact. energy: -1.227 local terms energy: -437.003440 where: bonds (distance) C4'-P energy: -83.647 bonds (distance) P-C4' energy: -92.486 flat angles C4'-P-C4' energy: -86.722 flat angles P-C4'-P energy: -65.624 tors. eta vs tors. theta energy: -108.525 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 970 Temperature: 1.250000 Total energy: -1397.965255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.965255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.439504 (E_RNA) where: Base-Base interactions energy: -979.452 where: short stacking energy: -391.347 Base-Backbone interact. energy: -1.066 local terms energy: -420.921541 where: bonds (distance) C4'-P energy: -75.034 bonds (distance) P-C4' energy: -90.734 flat angles C4'-P-C4' energy: -96.527 flat angles P-C4'-P energy: -49.714 tors. eta vs tors. theta energy: -108.913 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 970 Temperature: 1.300000 Total energy: -1246.700468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.700468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.867572 (E_RNA) where: Base-Base interactions energy: -858.316 where: short stacking energy: -355.147 Base-Backbone interact. energy: -0.536 local terms energy: -402.015339 where: bonds (distance) C4'-P energy: -77.370 bonds (distance) P-C4' energy: -92.900 flat angles C4'-P-C4' energy: -88.981 flat angles P-C4'-P energy: -47.317 tors. eta vs tors. theta energy: -95.447 Dist. restrs. and SS energy: 14.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 970 Temperature: 1.350000 Total energy: -1189.936945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.936945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.227459 (E_RNA) where: Base-Base interactions energy: -825.529 where: short stacking energy: -318.077 Base-Backbone interact. energy: 1.419 local terms energy: -370.116561 where: bonds (distance) C4'-P energy: -81.275 bonds (distance) P-C4' energy: -79.455 flat angles C4'-P-C4' energy: -78.328 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -80.089 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 971 Temperature: 0.900000 Total energy: -1915.089744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.089744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.132034 (E_RNA) where: Base-Base interactions energy: -1342.525 where: short stacking energy: -598.153 Base-Backbone interact. energy: 0.190 local terms energy: -578.796684 where: bonds (distance) C4'-P energy: -105.950 bonds (distance) P-C4' energy: -104.838 flat angles C4'-P-C4' energy: -111.764 flat angles P-C4'-P energy: -82.080 tors. eta vs tors. theta energy: -174.165 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 971 Temperature: 0.950000 Total energy: -1805.990004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.990004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.386790 (E_RNA) where: Base-Base interactions energy: -1279.716 where: short stacking energy: -534.083 Base-Backbone interact. energy: -0.132 local terms energy: -527.537957 where: bonds (distance) C4'-P energy: -94.205 bonds (distance) P-C4' energy: -94.617 flat angles C4'-P-C4' energy: -109.006 flat angles P-C4'-P energy: -81.000 tors. eta vs tors. theta energy: -148.710 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 971 Temperature: 1.000000 Total energy: -1775.821407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.821407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.856365 (E_RNA) where: Base-Base interactions energy: -1269.410 where: short stacking energy: -534.153 Base-Backbone interact. energy: 0.526 local terms energy: -522.972366 where: bonds (distance) C4'-P energy: -96.344 bonds (distance) P-C4' energy: -90.781 flat angles C4'-P-C4' energy: -105.124 flat angles P-C4'-P energy: -70.826 tors. eta vs tors. theta energy: -159.897 Dist. restrs. and SS energy: 16.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 971 Temperature: 1.050000 Total energy: -1695.001350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.001350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.906547 (E_RNA) where: Base-Base interactions energy: -1178.568 where: short stacking energy: -465.736 Base-Backbone interact. energy: 1.673 local terms energy: -519.012216 where: bonds (distance) C4'-P energy: -85.826 bonds (distance) P-C4' energy: -101.419 flat angles C4'-P-C4' energy: -112.602 flat angles P-C4'-P energy: -84.488 tors. eta vs tors. theta energy: -134.677 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 971 Temperature: 1.100000 Total energy: -1677.540486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.540486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.183916 (E_RNA) where: Base-Base interactions energy: -1179.314 where: short stacking energy: -483.994 Base-Backbone interact. energy: 9.038 local terms energy: -509.908174 where: bonds (distance) C4'-P energy: -92.606 bonds (distance) P-C4' energy: -96.783 flat angles C4'-P-C4' energy: -103.571 flat angles P-C4'-P energy: -68.914 tors. eta vs tors. theta energy: -148.034 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 971 Temperature: 1.150000 Total energy: -1520.823271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.823271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.170247 (E_RNA) where: Base-Base interactions energy: -1059.707 where: short stacking energy: -426.138 Base-Backbone interact. energy: 0.588 local terms energy: -463.051235 where: bonds (distance) C4'-P energy: -90.322 bonds (distance) P-C4' energy: -92.743 flat angles C4'-P-C4' energy: -99.772 flat angles P-C4'-P energy: -65.230 tors. eta vs tors. theta energy: -114.985 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 971 Temperature: 1.200000 Total energy: -1456.433371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.433371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.164121 (E_RNA) where: Base-Base interactions energy: -1031.303 where: short stacking energy: -418.553 Base-Backbone interact. energy: -3.271 local terms energy: -432.590636 where: bonds (distance) C4'-P energy: -77.862 bonds (distance) P-C4' energy: -85.253 flat angles C4'-P-C4' energy: -102.658 flat angles P-C4'-P energy: -52.703 tors. eta vs tors. theta energy: -114.115 Dist. restrs. and SS energy: 10.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 971 Temperature: 1.250000 Total energy: -1382.685814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.685814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.625253 (E_RNA) where: Base-Base interactions energy: -963.177 where: short stacking energy: -394.693 Base-Backbone interact. energy: 1.311 local terms energy: -426.758716 where: bonds (distance) C4'-P energy: -89.323 bonds (distance) P-C4' energy: -90.091 flat angles C4'-P-C4' energy: -93.960 flat angles P-C4'-P energy: -50.591 tors. eta vs tors. theta energy: -102.793 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 971 Temperature: 1.300000 Total energy: -1257.433479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.433479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.571687 (E_RNA) where: Base-Base interactions energy: -874.450 where: short stacking energy: -335.671 Base-Backbone interact. energy: -3.084 local terms energy: -391.038059 where: bonds (distance) C4'-P energy: -73.551 bonds (distance) P-C4' energy: -76.486 flat angles C4'-P-C4' energy: -99.411 flat angles P-C4'-P energy: -52.361 tors. eta vs tors. theta energy: -89.229 Dist. restrs. and SS energy: 11.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 971 Temperature: 1.350000 Total energy: -1196.580282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.580282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.393550 (E_RNA) where: Base-Base interactions energy: -856.232 where: short stacking energy: -343.102 Base-Backbone interact. energy: 6.434 local terms energy: -350.595223 where: bonds (distance) C4'-P energy: -61.234 bonds (distance) P-C4' energy: -74.008 flat angles C4'-P-C4' energy: -88.036 flat angles P-C4'-P energy: -50.744 tors. eta vs tors. theta energy: -76.573 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 972 Temperature: 0.900000 Total energy: -1907.445309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.445309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.120757 (E_RNA) where: Base-Base interactions energy: -1336.802 where: short stacking energy: -575.746 Base-Backbone interact. energy: 1.255 local terms energy: -579.573974 where: bonds (distance) C4'-P energy: -90.963 bonds (distance) P-C4' energy: -109.986 flat angles C4'-P-C4' energy: -119.572 flat angles P-C4'-P energy: -85.658 tors. eta vs tors. theta energy: -173.395 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 972 Temperature: 0.950000 Total energy: -1819.412054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.412054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.027339 (E_RNA) where: Base-Base interactions energy: -1262.937 where: short stacking energy: -516.717 Base-Backbone interact. energy: -2.882 local terms energy: -555.208267 where: bonds (distance) C4'-P energy: -102.387 bonds (distance) P-C4' energy: -107.581 flat angles C4'-P-C4' energy: -123.451 flat angles P-C4'-P energy: -68.703 tors. eta vs tors. theta energy: -153.087 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 972 Temperature: 1.000000 Total energy: -1772.413802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.413802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.655651 (E_RNA) where: Base-Base interactions energy: -1242.482 where: short stacking energy: -516.803 Base-Backbone interact. energy: -3.682 local terms energy: -536.491611 where: bonds (distance) C4'-P energy: -91.414 bonds (distance) P-C4' energy: -94.878 flat angles C4'-P-C4' energy: -118.427 flat angles P-C4'-P energy: -78.335 tors. eta vs tors. theta energy: -153.437 Dist. restrs. and SS energy: 10.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 972 Temperature: 1.050000 Total energy: -1677.677636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.677636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.915574 (E_RNA) where: Base-Base interactions energy: -1174.487 where: short stacking energy: -465.002 Base-Backbone interact. energy: -0.581 local terms energy: -504.846889 where: bonds (distance) C4'-P energy: -98.187 bonds (distance) P-C4' energy: -106.060 flat angles C4'-P-C4' energy: -108.138 flat angles P-C4'-P energy: -69.035 tors. eta vs tors. theta energy: -123.427 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 972 Temperature: 1.100000 Total energy: -1653.864293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.864293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.735805 (E_RNA) where: Base-Base interactions energy: -1181.246 where: short stacking energy: -461.443 Base-Backbone interact. energy: -3.028 local terms energy: -472.461488 where: bonds (distance) C4'-P energy: -61.240 bonds (distance) P-C4' energy: -91.402 flat angles C4'-P-C4' energy: -110.477 flat angles P-C4'-P energy: -70.696 tors. eta vs tors. theta energy: -138.646 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 972 Temperature: 1.150000 Total energy: -1533.295721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.295721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.361520 (E_RNA) where: Base-Base interactions energy: -1058.522 where: short stacking energy: -421.762 Base-Backbone interact. energy: -0.881 local terms energy: -477.958953 where: bonds (distance) C4'-P energy: -95.740 bonds (distance) P-C4' energy: -92.788 flat angles C4'-P-C4' energy: -100.819 flat angles P-C4'-P energy: -65.663 tors. eta vs tors. theta energy: -122.950 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 972 Temperature: 1.200000 Total energy: -1470.215019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.215019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.251850 (E_RNA) where: Base-Base interactions energy: -1024.307 where: short stacking energy: -416.594 Base-Backbone interact. energy: -2.544 local terms energy: -445.400418 where: bonds (distance) C4'-P energy: -87.794 bonds (distance) P-C4' energy: -85.878 flat angles C4'-P-C4' energy: -98.648 flat angles P-C4'-P energy: -62.717 tors. eta vs tors. theta energy: -110.364 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 972 Temperature: 1.250000 Total energy: -1371.811212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.811212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.352836 (E_RNA) where: Base-Base interactions energy: -947.988 where: short stacking energy: -385.494 Base-Backbone interact. energy: 2.267 local terms energy: -435.631209 where: bonds (distance) C4'-P energy: -65.795 bonds (distance) P-C4' energy: -97.489 flat angles C4'-P-C4' energy: -98.006 flat angles P-C4'-P energy: -67.484 tors. eta vs tors. theta energy: -106.857 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 972 Temperature: 1.300000 Total energy: -1298.398811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.398811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.913490 (E_RNA) where: Base-Base interactions energy: -898.255 where: short stacking energy: -382.340 Base-Backbone interact. energy: 8.456 local terms energy: -414.114401 where: bonds (distance) C4'-P energy: -79.454 bonds (distance) P-C4' energy: -79.476 flat angles C4'-P-C4' energy: -98.431 flat angles P-C4'-P energy: -55.068 tors. eta vs tors. theta energy: -101.685 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 972 Temperature: 1.350000 Total energy: -1224.919703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.919703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.066986 (E_RNA) where: Base-Base interactions energy: -869.935 where: short stacking energy: -350.141 Base-Backbone interact. energy: 3.230 local terms energy: -367.362357 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -78.494 flat angles C4'-P-C4' energy: -84.630 flat angles P-C4'-P energy: -53.403 tors. eta vs tors. theta energy: -89.189 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 973 Temperature: 0.900000 Total energy: -1902.652792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.652792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.239352 (E_RNA) where: Base-Base interactions energy: -1306.115 where: short stacking energy: -560.284 Base-Backbone interact. energy: -1.661 local terms energy: -602.463383 where: bonds (distance) C4'-P energy: -112.711 bonds (distance) P-C4' energy: -96.730 flat angles C4'-P-C4' energy: -128.280 flat angles P-C4'-P energy: -96.976 tors. eta vs tors. theta energy: -167.766 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 973 Temperature: 0.950000 Total energy: -1829.136566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.136566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.699529 (E_RNA) where: Base-Base interactions energy: -1298.920 where: short stacking energy: -540.178 Base-Backbone interact. energy: -2.527 local terms energy: -539.252636 where: bonds (distance) C4'-P energy: -87.819 bonds (distance) P-C4' energy: -101.937 flat angles C4'-P-C4' energy: -116.592 flat angles P-C4'-P energy: -75.241 tors. eta vs tors. theta energy: -157.664 Dist. restrs. and SS energy: 11.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 973 Temperature: 1.000000 Total energy: -1795.536996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.536996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.148369 (E_RNA) where: Base-Base interactions energy: -1281.704 where: short stacking energy: -517.776 Base-Backbone interact. energy: 0.679 local terms energy: -517.123666 where: bonds (distance) C4'-P energy: -83.169 bonds (distance) P-C4' energy: -92.700 flat angles C4'-P-C4' energy: -121.629 flat angles P-C4'-P energy: -68.778 tors. eta vs tors. theta energy: -150.848 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 973 Temperature: 1.050000 Total energy: -1735.319417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.319417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.344798 (E_RNA) where: Base-Base interactions energy: -1214.207 where: short stacking energy: -509.360 Base-Backbone interact. energy: -1.441 local terms energy: -520.696514 where: bonds (distance) C4'-P energy: -95.987 bonds (distance) P-C4' energy: -95.668 flat angles C4'-P-C4' energy: -113.605 flat angles P-C4'-P energy: -74.424 tors. eta vs tors. theta energy: -141.013 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 973 Temperature: 1.100000 Total energy: -1670.645594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.645594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.624992 (E_RNA) where: Base-Base interactions energy: -1179.048 where: short stacking energy: -470.624 Base-Backbone interact. energy: -4.783 local terms energy: -488.793802 where: bonds (distance) C4'-P energy: -97.963 bonds (distance) P-C4' energy: -92.993 flat angles C4'-P-C4' energy: -106.189 flat angles P-C4'-P energy: -59.312 tors. eta vs tors. theta energy: -132.338 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 973 Temperature: 1.150000 Total energy: -1508.221006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.221006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.170517 (E_RNA) where: Base-Base interactions energy: -1047.858 where: short stacking energy: -445.433 Base-Backbone interact. energy: -3.983 local terms energy: -460.330326 where: bonds (distance) C4'-P energy: -73.056 bonds (distance) P-C4' energy: -92.174 flat angles C4'-P-C4' energy: -98.303 flat angles P-C4'-P energy: -64.854 tors. eta vs tors. theta energy: -131.943 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 973 Temperature: 1.200000 Total energy: -1433.909487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.909487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.529776 (E_RNA) where: Base-Base interactions energy: -986.467 where: short stacking energy: -398.702 Base-Backbone interact. energy: -0.955 local terms energy: -449.106817 where: bonds (distance) C4'-P energy: -88.523 bonds (distance) P-C4' energy: -78.992 flat angles C4'-P-C4' energy: -99.511 flat angles P-C4'-P energy: -62.241 tors. eta vs tors. theta energy: -119.840 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 973 Temperature: 1.250000 Total energy: -1383.468188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.468188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.440959 (E_RNA) where: Base-Base interactions energy: -946.044 where: short stacking energy: -403.980 Base-Backbone interact. energy: 0.270 local terms energy: -442.667388 where: bonds (distance) C4'-P energy: -101.522 bonds (distance) P-C4' energy: -74.916 flat angles C4'-P-C4' energy: -99.711 flat angles P-C4'-P energy: -57.030 tors. eta vs tors. theta energy: -109.488 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 973 Temperature: 1.300000 Total energy: -1285.581367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.581367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.638982 (E_RNA) where: Base-Base interactions energy: -890.762 where: short stacking energy: -348.149 Base-Backbone interact. energy: 0.895 local terms energy: -398.772205 where: bonds (distance) C4'-P energy: -86.866 bonds (distance) P-C4' energy: -86.075 flat angles C4'-P-C4' energy: -72.975 flat angles P-C4'-P energy: -54.853 tors. eta vs tors. theta energy: -98.003 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 973 Temperature: 1.350000 Total energy: -1186.905188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.905188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.513807 (E_RNA) where: Base-Base interactions energy: -830.137 where: short stacking energy: -337.469 Base-Backbone interact. energy: 6.952 local terms energy: -384.328760 where: bonds (distance) C4'-P energy: -64.729 bonds (distance) P-C4' energy: -82.075 flat angles C4'-P-C4' energy: -90.351 flat angles P-C4'-P energy: -54.945 tors. eta vs tors. theta energy: -92.229 Dist. restrs. and SS energy: 20.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 974 Temperature: 0.900000 Total energy: -1909.025998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.025998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.155325 (E_RNA) where: Base-Base interactions energy: -1327.407 where: short stacking energy: -565.802 Base-Backbone interact. energy: -3.284 local terms energy: -584.464570 where: bonds (distance) C4'-P energy: -106.371 bonds (distance) P-C4' energy: -101.679 flat angles C4'-P-C4' energy: -117.540 flat angles P-C4'-P energy: -80.301 tors. eta vs tors. theta energy: -178.574 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 974 Temperature: 0.950000 Total energy: -1817.649814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.649814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.918786 (E_RNA) where: Base-Base interactions energy: -1269.922 where: short stacking energy: -522.446 Base-Backbone interact. energy: -0.992 local terms energy: -556.004119 where: bonds (distance) C4'-P energy: -110.043 bonds (distance) P-C4' energy: -109.109 flat angles C4'-P-C4' energy: -109.963 flat angles P-C4'-P energy: -69.954 tors. eta vs tors. theta energy: -156.936 Dist. restrs. and SS energy: 9.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 974 Temperature: 1.000000 Total energy: -1780.401961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.401961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.994327 (E_RNA) where: Base-Base interactions energy: -1257.970 where: short stacking energy: -509.634 Base-Backbone interact. energy: -2.110 local terms energy: -521.914254 where: bonds (distance) C4'-P energy: -95.350 bonds (distance) P-C4' energy: -93.535 flat angles C4'-P-C4' energy: -123.476 flat angles P-C4'-P energy: -59.257 tors. eta vs tors. theta energy: -150.296 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 974 Temperature: 1.050000 Total energy: -1721.349106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.349106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.143762 (E_RNA) where: Base-Base interactions energy: -1201.736 where: short stacking energy: -487.891 Base-Backbone interact. energy: -3.560 local terms energy: -517.847727 where: bonds (distance) C4'-P energy: -86.516 bonds (distance) P-C4' energy: -96.880 flat angles C4'-P-C4' energy: -123.701 flat angles P-C4'-P energy: -66.437 tors. eta vs tors. theta energy: -144.314 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 974 Temperature: 1.100000 Total energy: -1676.900078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.900078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.605438 (E_RNA) where: Base-Base interactions energy: -1178.326 where: short stacking energy: -470.846 Base-Backbone interact. energy: -3.331 local terms energy: -496.948092 where: bonds (distance) C4'-P energy: -98.943 bonds (distance) P-C4' energy: -86.787 flat angles C4'-P-C4' energy: -103.580 flat angles P-C4'-P energy: -75.773 tors. eta vs tors. theta energy: -131.865 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 974 Temperature: 1.150000 Total energy: -1558.626565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.626565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.846485 (E_RNA) where: Base-Base interactions energy: -1101.726 where: short stacking energy: -435.259 Base-Backbone interact. energy: -1.223 local terms energy: -459.897904 where: bonds (distance) C4'-P energy: -80.177 bonds (distance) P-C4' energy: -96.274 flat angles C4'-P-C4' energy: -96.451 flat angles P-C4'-P energy: -63.683 tors. eta vs tors. theta energy: -123.313 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 974 Temperature: 1.200000 Total energy: -1445.944607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.944607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.595629 (E_RNA) where: Base-Base interactions energy: -1018.213 where: short stacking energy: -428.363 Base-Backbone interact. energy: -1.219 local terms energy: -428.164133 where: bonds (distance) C4'-P energy: -85.287 bonds (distance) P-C4' energy: -81.255 flat angles C4'-P-C4' energy: -91.376 flat angles P-C4'-P energy: -52.533 tors. eta vs tors. theta energy: -117.713 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 974 Temperature: 1.250000 Total energy: -1384.519067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.519067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.070561 (E_RNA) where: Base-Base interactions energy: -951.961 where: short stacking energy: -378.213 Base-Backbone interact. energy: -4.664 local terms energy: -432.445583 where: bonds (distance) C4'-P energy: -90.002 bonds (distance) P-C4' energy: -82.039 flat angles C4'-P-C4' energy: -88.796 flat angles P-C4'-P energy: -62.708 tors. eta vs tors. theta energy: -108.900 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 974 Temperature: 1.300000 Total energy: -1276.211198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.211198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.882548 (E_RNA) where: Base-Base interactions energy: -878.695 where: short stacking energy: -354.388 Base-Backbone interact. energy: 0.829 local terms energy: -405.016768 where: bonds (distance) C4'-P energy: -76.934 bonds (distance) P-C4' energy: -93.086 flat angles C4'-P-C4' energy: -90.697 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -87.020 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 974 Temperature: 1.350000 Total energy: -1173.690207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.690207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.356219 (E_RNA) where: Base-Base interactions energy: -817.824 where: short stacking energy: -304.488 Base-Backbone interact. energy: 2.418 local terms energy: -375.949790 where: bonds (distance) C4'-P energy: -77.260 bonds (distance) P-C4' energy: -73.613 flat angles C4'-P-C4' energy: -82.309 flat angles P-C4'-P energy: -67.997 tors. eta vs tors. theta energy: -74.771 Dist. restrs. and SS energy: 17.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 975 Temperature: 0.900000 Total energy: -1912.734927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.734927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.856919 (E_RNA) where: Base-Base interactions energy: -1344.179 where: short stacking energy: -586.062 Base-Backbone interact. energy: -1.070 local terms energy: -575.607407 where: bonds (distance) C4'-P energy: -101.634 bonds (distance) P-C4' energy: -100.227 flat angles C4'-P-C4' energy: -121.505 flat angles P-C4'-P energy: -75.880 tors. eta vs tors. theta energy: -176.361 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 975 Temperature: 0.950000 Total energy: -1802.181081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.181081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.334472 (E_RNA) where: Base-Base interactions energy: -1284.740 where: short stacking energy: -530.477 Base-Backbone interact. energy: 1.523 local terms energy: -527.117959 where: bonds (distance) C4'-P energy: -102.843 bonds (distance) P-C4' energy: -90.695 flat angles C4'-P-C4' energy: -102.395 flat angles P-C4'-P energy: -70.707 tors. eta vs tors. theta energy: -160.477 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 975 Temperature: 1.000000 Total energy: -1777.511994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.511994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.531162 (E_RNA) where: Base-Base interactions energy: -1244.241 where: short stacking energy: -489.949 Base-Backbone interact. energy: 2.741 local terms energy: -538.030771 where: bonds (distance) C4'-P energy: -94.580 bonds (distance) P-C4' energy: -100.958 flat angles C4'-P-C4' energy: -114.292 flat angles P-C4'-P energy: -84.837 tors. eta vs tors. theta energy: -143.364 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 975 Temperature: 1.050000 Total energy: -1709.247866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.247866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.630222 (E_RNA) where: Base-Base interactions energy: -1195.554 where: short stacking energy: -507.486 Base-Backbone interact. energy: -3.052 local terms energy: -512.024387 where: bonds (distance) C4'-P energy: -84.283 bonds (distance) P-C4' energy: -101.442 flat angles C4'-P-C4' energy: -109.793 flat angles P-C4'-P energy: -70.449 tors. eta vs tors. theta energy: -146.057 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 975 Temperature: 1.100000 Total energy: -1634.980393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.980393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.434505 (E_RNA) where: Base-Base interactions energy: -1143.026 where: short stacking energy: -491.263 Base-Backbone interact. energy: -4.491 local terms energy: -488.917503 where: bonds (distance) C4'-P energy: -92.713 bonds (distance) P-C4' energy: -88.119 flat angles C4'-P-C4' energy: -99.689 flat angles P-C4'-P energy: -71.119 tors. eta vs tors. theta energy: -137.278 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 975 Temperature: 1.150000 Total energy: -1554.430046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.430046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.082761 (E_RNA) where: Base-Base interactions energy: -1100.663 where: short stacking energy: -441.060 Base-Backbone interact. energy: 1.868 local terms energy: -461.287772 where: bonds (distance) C4'-P energy: -83.991 bonds (distance) P-C4' energy: -87.745 flat angles C4'-P-C4' energy: -105.391 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -124.530 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 975 Temperature: 1.200000 Total energy: -1445.944389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.944389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.939166 (E_RNA) where: Base-Base interactions energy: -1023.564 where: short stacking energy: -407.489 Base-Backbone interact. energy: 5.112 local terms energy: -432.487528 where: bonds (distance) C4'-P energy: -89.114 bonds (distance) P-C4' energy: -100.066 flat angles C4'-P-C4' energy: -99.829 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -102.349 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 975 Temperature: 1.250000 Total energy: -1355.876902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.876902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.974807 (E_RNA) where: Base-Base interactions energy: -929.944 where: short stacking energy: -369.509 Base-Backbone interact. energy: 0.063 local terms energy: -429.093530 where: bonds (distance) C4'-P energy: -80.762 bonds (distance) P-C4' energy: -98.123 flat angles C4'-P-C4' energy: -99.065 flat angles P-C4'-P energy: -58.995 tors. eta vs tors. theta energy: -92.148 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 975 Temperature: 1.300000 Total energy: -1285.692787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.692787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.842485 (E_RNA) where: Base-Base interactions energy: -898.768 where: short stacking energy: -363.860 Base-Backbone interact. energy: 5.130 local terms energy: -399.205129 where: bonds (distance) C4'-P energy: -83.114 bonds (distance) P-C4' energy: -87.554 flat angles C4'-P-C4' energy: -88.105 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -95.700 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 975 Temperature: 1.350000 Total energy: -1170.703773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.703773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.230964 (E_RNA) where: Base-Base interactions energy: -825.613 where: short stacking energy: -322.559 Base-Backbone interact. energy: -1.856 local terms energy: -360.762396 where: bonds (distance) C4'-P energy: -64.260 bonds (distance) P-C4' energy: -83.827 flat angles C4'-P-C4' energy: -81.651 flat angles P-C4'-P energy: -60.000 tors. eta vs tors. theta energy: -71.023 Dist. restrs. and SS energy: 17.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 976 Temperature: 0.900000 Total energy: -1920.899825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.899825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.944861 (E_RNA) where: Base-Base interactions energy: -1321.836 where: short stacking energy: -581.089 Base-Backbone interact. energy: -2.023 local terms energy: -604.085458 where: bonds (distance) C4'-P energy: -108.160 bonds (distance) P-C4' energy: -108.677 flat angles C4'-P-C4' energy: -123.016 flat angles P-C4'-P energy: -88.436 tors. eta vs tors. theta energy: -175.797 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 976 Temperature: 0.950000 Total energy: -1815.393310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.393310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.059815 (E_RNA) where: Base-Base interactions energy: -1279.595 where: short stacking energy: -530.691 Base-Backbone interact. energy: -2.586 local terms energy: -541.878725 where: bonds (distance) C4'-P energy: -98.201 bonds (distance) P-C4' energy: -99.454 flat angles C4'-P-C4' energy: -121.591 flat angles P-C4'-P energy: -64.128 tors. eta vs tors. theta energy: -158.504 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 976 Temperature: 1.000000 Total energy: -1776.810473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.810473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.665638 (E_RNA) where: Base-Base interactions energy: -1232.413 where: short stacking energy: -516.808 Base-Backbone interact. energy: 0.489 local terms energy: -550.742325 where: bonds (distance) C4'-P energy: -98.412 bonds (distance) P-C4' energy: -97.989 flat angles C4'-P-C4' energy: -117.299 flat angles P-C4'-P energy: -84.034 tors. eta vs tors. theta energy: -153.008 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 976 Temperature: 1.050000 Total energy: -1702.832731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.832731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.731723 (E_RNA) where: Base-Base interactions energy: -1188.228 where: short stacking energy: -503.064 Base-Backbone interact. energy: 1.430 local terms energy: -518.934111 where: bonds (distance) C4'-P energy: -92.315 bonds (distance) P-C4' energy: -93.554 flat angles C4'-P-C4' energy: -104.746 flat angles P-C4'-P energy: -74.751 tors. eta vs tors. theta energy: -153.568 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 976 Temperature: 1.100000 Total energy: -1663.692322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.692322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.821099 (E_RNA) where: Base-Base interactions energy: -1143.937 where: short stacking energy: -468.808 Base-Backbone interact. energy: -2.464 local terms energy: -518.420224 where: bonds (distance) C4'-P energy: -97.704 bonds (distance) P-C4' energy: -92.761 flat angles C4'-P-C4' energy: -117.368 flat angles P-C4'-P energy: -74.114 tors. eta vs tors. theta energy: -136.473 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 976 Temperature: 1.150000 Total energy: -1525.681881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.681881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.028489 (E_RNA) where: Base-Base interactions energy: -1054.318 where: short stacking energy: -447.254 Base-Backbone interact. energy: -3.003 local terms energy: -471.707422 where: bonds (distance) C4'-P energy: -95.631 bonds (distance) P-C4' energy: -99.011 flat angles C4'-P-C4' energy: -96.826 flat angles P-C4'-P energy: -57.216 tors. eta vs tors. theta energy: -123.022 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 976 Temperature: 1.200000 Total energy: -1423.897967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.897967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.724645 (E_RNA) where: Base-Base interactions energy: -1002.294 where: short stacking energy: -391.793 Base-Backbone interact. energy: -2.241 local terms energy: -422.189516 where: bonds (distance) C4'-P energy: -91.382 bonds (distance) P-C4' energy: -85.539 flat angles C4'-P-C4' energy: -92.204 flat angles P-C4'-P energy: -47.292 tors. eta vs tors. theta energy: -105.773 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 976 Temperature: 1.250000 Total energy: -1408.018494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.018494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.988523 (E_RNA) where: Base-Base interactions energy: -967.846 where: short stacking energy: -381.733 Base-Backbone interact. energy: 0.262 local terms energy: -446.404735 where: bonds (distance) C4'-P energy: -94.130 bonds (distance) P-C4' energy: -99.681 flat angles C4'-P-C4' energy: -96.367 flat angles P-C4'-P energy: -52.477 tors. eta vs tors. theta energy: -103.750 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 976 Temperature: 1.300000 Total energy: -1319.814434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.814434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.614579 (E_RNA) where: Base-Base interactions energy: -931.560 where: short stacking energy: -386.076 Base-Backbone interact. energy: 8.246 local terms energy: -399.300620 where: bonds (distance) C4'-P energy: -68.101 bonds (distance) P-C4' energy: -97.739 flat angles C4'-P-C4' energy: -79.946 flat angles P-C4'-P energy: -51.526 tors. eta vs tors. theta energy: -101.989 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 976 Temperature: 1.350000 Total energy: -1213.955460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.955460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.075533 (E_RNA) where: Base-Base interactions energy: -827.252 where: short stacking energy: -343.578 Base-Backbone interact. energy: -1.741 local terms energy: -397.082588 where: bonds (distance) C4'-P energy: -92.292 bonds (distance) P-C4' energy: -81.130 flat angles C4'-P-C4' energy: -98.603 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -87.568 Dist. restrs. and SS energy: 12.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 977 Temperature: 0.900000 Total energy: -1912.323744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.323744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.260302 (E_RNA) where: Base-Base interactions energy: -1320.583 where: short stacking energy: -568.704 Base-Backbone interact. energy: -0.923 local terms energy: -597.754005 where: bonds (distance) C4'-P energy: -101.473 bonds (distance) P-C4' energy: -108.387 flat angles C4'-P-C4' energy: -121.234 flat angles P-C4'-P energy: -89.913 tors. eta vs tors. theta energy: -176.747 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 977 Temperature: 0.950000 Total energy: -1818.805485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.805485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.425397 (E_RNA) where: Base-Base interactions energy: -1263.153 where: short stacking energy: -518.298 Base-Backbone interact. energy: -1.706 local terms energy: -557.565876 where: bonds (distance) C4'-P energy: -97.612 bonds (distance) P-C4' energy: -110.774 flat angles C4'-P-C4' energy: -117.041 flat angles P-C4'-P energy: -72.361 tors. eta vs tors. theta energy: -159.778 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 977 Temperature: 1.000000 Total energy: -1796.659045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.659045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.858535 (E_RNA) where: Base-Base interactions energy: -1256.088 where: short stacking energy: -518.126 Base-Backbone interact. energy: -2.071 local terms energy: -544.699487 where: bonds (distance) C4'-P energy: -98.392 bonds (distance) P-C4' energy: -103.167 flat angles C4'-P-C4' energy: -110.256 flat angles P-C4'-P energy: -82.009 tors. eta vs tors. theta energy: -150.877 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 977 Temperature: 1.050000 Total energy: -1731.634434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.634434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.726912 (E_RNA) where: Base-Base interactions energy: -1212.309 where: short stacking energy: -499.315 Base-Backbone interact. energy: -0.801 local terms energy: -519.616801 where: bonds (distance) C4'-P energy: -94.684 bonds (distance) P-C4' energy: -91.480 flat angles C4'-P-C4' energy: -114.431 flat angles P-C4'-P energy: -69.241 tors. eta vs tors. theta energy: -149.781 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 977 Temperature: 1.100000 Total energy: -1637.435705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.435705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.299690 (E_RNA) where: Base-Base interactions energy: -1140.431 where: short stacking energy: -466.681 Base-Backbone interact. energy: -0.246 local terms energy: -497.622517 where: bonds (distance) C4'-P energy: -93.556 bonds (distance) P-C4' energy: -100.097 flat angles C4'-P-C4' energy: -106.455 flat angles P-C4'-P energy: -59.213 tors. eta vs tors. theta energy: -138.302 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 977 Temperature: 1.150000 Total energy: -1505.748893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.748893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.465833 (E_RNA) where: Base-Base interactions energy: -1039.408 where: short stacking energy: -433.757 Base-Backbone interact. energy: -1.756 local terms energy: -469.301890 where: bonds (distance) C4'-P energy: -88.863 bonds (distance) P-C4' energy: -98.470 flat angles C4'-P-C4' energy: -95.796 flat angles P-C4'-P energy: -61.241 tors. eta vs tors. theta energy: -124.933 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 977 Temperature: 1.200000 Total energy: -1401.920460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.920460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.757283 (E_RNA) where: Base-Base interactions energy: -937.502 where: short stacking energy: -374.639 Base-Backbone interact. energy: -2.884 local terms energy: -464.370861 where: bonds (distance) C4'-P energy: -95.227 bonds (distance) P-C4' energy: -99.471 flat angles C4'-P-C4' energy: -95.041 flat angles P-C4'-P energy: -65.991 tors. eta vs tors. theta energy: -108.640 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 977 Temperature: 1.250000 Total energy: -1347.376521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.376521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.331447 (E_RNA) where: Base-Base interactions energy: -931.399 where: short stacking energy: -383.100 Base-Backbone interact. energy: -3.427 local terms energy: -421.506298 where: bonds (distance) C4'-P energy: -90.317 bonds (distance) P-C4' energy: -84.428 flat angles C4'-P-C4' energy: -94.576 flat angles P-C4'-P energy: -57.700 tors. eta vs tors. theta energy: -94.485 Dist. restrs. and SS energy: 8.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 977 Temperature: 1.300000 Total energy: -1355.924674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.924674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.631105 (E_RNA) where: Base-Base interactions energy: -939.112 where: short stacking energy: -402.161 Base-Backbone interact. energy: -0.933 local terms energy: -420.586495 where: bonds (distance) C4'-P energy: -80.620 bonds (distance) P-C4' energy: -96.122 flat angles C4'-P-C4' energy: -86.595 flat angles P-C4'-P energy: -51.455 tors. eta vs tors. theta energy: -105.795 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 977 Temperature: 1.350000 Total energy: -1228.299668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.299668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.882164 (E_RNA) where: Base-Base interactions energy: -876.843 where: short stacking energy: -356.071 Base-Backbone interact. energy: -3.649 local terms energy: -371.390429 where: bonds (distance) C4'-P energy: -75.157 bonds (distance) P-C4' energy: -91.258 flat angles C4'-P-C4' energy: -76.002 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -86.189 Dist. restrs. and SS energy: 23.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 978 Temperature: 0.900000 Total energy: -1916.854251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.854251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.338026 (E_RNA) where: Base-Base interactions energy: -1319.530 where: short stacking energy: -578.808 Base-Backbone interact. energy: -2.852 local terms energy: -600.956444 where: bonds (distance) C4'-P energy: -105.483 bonds (distance) P-C4' energy: -110.552 flat angles C4'-P-C4' energy: -122.712 flat angles P-C4'-P energy: -87.361 tors. eta vs tors. theta energy: -174.847 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 978 Temperature: 0.950000 Total energy: -1804.100470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.100470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.576936 (E_RNA) where: Base-Base interactions energy: -1258.163 where: short stacking energy: -525.214 Base-Backbone interact. energy: -0.855 local terms energy: -547.559051 where: bonds (distance) C4'-P energy: -104.380 bonds (distance) P-C4' energy: -98.935 flat angles C4'-P-C4' energy: -123.857 flat angles P-C4'-P energy: -66.927 tors. eta vs tors. theta energy: -153.460 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 978 Temperature: 1.000000 Total energy: -1775.905169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.905169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.304521 (E_RNA) where: Base-Base interactions energy: -1246.197 where: short stacking energy: -513.843 Base-Backbone interact. energy: 4.882 local terms energy: -542.988950 where: bonds (distance) C4'-P energy: -104.230 bonds (distance) P-C4' energy: -97.626 flat angles C4'-P-C4' energy: -113.426 flat angles P-C4'-P energy: -80.606 tors. eta vs tors. theta energy: -147.101 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 978 Temperature: 1.050000 Total energy: -1688.552303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.552303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.437924 (E_RNA) where: Base-Base interactions energy: -1155.353 where: short stacking energy: -473.121 Base-Backbone interact. energy: -3.770 local terms energy: -532.314618 where: bonds (distance) C4'-P energy: -96.628 bonds (distance) P-C4' energy: -94.267 flat angles C4'-P-C4' energy: -111.618 flat angles P-C4'-P energy: -80.619 tors. eta vs tors. theta energy: -149.184 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 978 Temperature: 1.100000 Total energy: -1607.286494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.286494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.534512 (E_RNA) where: Base-Base interactions energy: -1098.891 where: short stacking energy: -454.797 Base-Backbone interact. energy: -4.557 local terms energy: -505.086619 where: bonds (distance) C4'-P energy: -84.915 bonds (distance) P-C4' energy: -110.246 flat angles C4'-P-C4' energy: -111.289 flat angles P-C4'-P energy: -76.040 tors. eta vs tors. theta energy: -122.597 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 978 Temperature: 1.150000 Total energy: -1482.453690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.453690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.816819 (E_RNA) where: Base-Base interactions energy: -1037.990 where: short stacking energy: -429.358 Base-Backbone interact. energy: -1.638 local terms energy: -449.189071 where: bonds (distance) C4'-P energy: -81.304 bonds (distance) P-C4' energy: -83.094 flat angles C4'-P-C4' energy: -94.347 flat angles P-C4'-P energy: -76.469 tors. eta vs tors. theta energy: -113.976 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 978 Temperature: 1.200000 Total energy: -1409.076845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.076845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.811316 (E_RNA) where: Base-Base interactions energy: -965.391 where: short stacking energy: -407.949 Base-Backbone interact. energy: -1.865 local terms energy: -443.555161 where: bonds (distance) C4'-P energy: -84.449 bonds (distance) P-C4' energy: -90.607 flat angles C4'-P-C4' energy: -102.579 flat angles P-C4'-P energy: -55.439 tors. eta vs tors. theta energy: -110.481 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 978 Temperature: 1.250000 Total energy: -1344.632776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.632776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.334728 (E_RNA) where: Base-Base interactions energy: -953.905 where: short stacking energy: -378.195 Base-Backbone interact. energy: 3.054 local terms energy: -395.484527 where: bonds (distance) C4'-P energy: -82.184 bonds (distance) P-C4' energy: -75.331 flat angles C4'-P-C4' energy: -84.260 flat angles P-C4'-P energy: -69.786 tors. eta vs tors. theta energy: -83.924 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 978 Temperature: 1.300000 Total energy: -1324.767325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.767325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.873995 (E_RNA) where: Base-Base interactions energy: -915.642 where: short stacking energy: -362.357 Base-Backbone interact. energy: -0.183 local terms energy: -414.049112 where: bonds (distance) C4'-P energy: -85.450 bonds (distance) P-C4' energy: -90.257 flat angles C4'-P-C4' energy: -101.469 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -88.159 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 978 Temperature: 1.350000 Total energy: -1187.624987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.624987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.015596 (E_RNA) where: Base-Base interactions energy: -832.043 where: short stacking energy: -337.251 Base-Backbone interact. energy: -3.033 local terms energy: -369.940032 where: bonds (distance) C4'-P energy: -65.505 bonds (distance) P-C4' energy: -71.206 flat angles C4'-P-C4' energy: -89.689 flat angles P-C4'-P energy: -61.054 tors. eta vs tors. theta energy: -82.487 Dist. restrs. and SS energy: 17.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 979 Temperature: 0.900000 Total energy: -1913.643289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.643289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.513562 (E_RNA) where: Base-Base interactions energy: -1312.988 where: short stacking energy: -560.777 Base-Backbone interact. energy: 0.615 local terms energy: -607.140780 where: bonds (distance) C4'-P energy: -108.378 bonds (distance) P-C4' energy: -111.193 flat angles C4'-P-C4' energy: -129.134 flat angles P-C4'-P energy: -81.489 tors. eta vs tors. theta energy: -176.946 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 979 Temperature: 0.950000 Total energy: -1799.133429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.133429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.280283 (E_RNA) where: Base-Base interactions energy: -1235.211 where: short stacking energy: -523.317 Base-Backbone interact. energy: -2.343 local terms energy: -562.726522 where: bonds (distance) C4'-P energy: -96.079 bonds (distance) P-C4' energy: -110.408 flat angles C4'-P-C4' energy: -118.229 flat angles P-C4'-P energy: -77.638 tors. eta vs tors. theta energy: -160.373 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 979 Temperature: 1.000000 Total energy: -1782.656314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.656314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.636056 (E_RNA) where: Base-Base interactions energy: -1261.369 where: short stacking energy: -526.264 Base-Backbone interact. energy: -0.047 local terms energy: -530.219745 where: bonds (distance) C4'-P energy: -89.506 bonds (distance) P-C4' energy: -93.814 flat angles C4'-P-C4' energy: -115.360 flat angles P-C4'-P energy: -82.930 tors. eta vs tors. theta energy: -148.609 Dist. restrs. and SS energy: 8.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 979 Temperature: 1.050000 Total energy: -1732.560988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.560988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.363309 (E_RNA) where: Base-Base interactions energy: -1189.934 where: short stacking energy: -472.446 Base-Backbone interact. energy: -3.136 local terms energy: -540.293314 where: bonds (distance) C4'-P energy: -92.919 bonds (distance) P-C4' energy: -114.437 flat angles C4'-P-C4' energy: -120.826 flat angles P-C4'-P energy: -77.239 tors. eta vs tors. theta energy: -134.873 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 979 Temperature: 1.100000 Total energy: -1653.126273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.126273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.767870 (E_RNA) where: Base-Base interactions energy: -1153.143 where: short stacking energy: -469.766 Base-Backbone interact. energy: -4.168 local terms energy: -497.457158 where: bonds (distance) C4'-P energy: -88.041 bonds (distance) P-C4' energy: -94.702 flat angles C4'-P-C4' energy: -108.766 flat angles P-C4'-P energy: -68.344 tors. eta vs tors. theta energy: -137.604 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 979 Temperature: 1.150000 Total energy: -1572.922713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.922713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.125832 (E_RNA) where: Base-Base interactions energy: -1088.165 where: short stacking energy: -460.922 Base-Backbone interact. energy: -1.618 local terms energy: -490.342721 where: bonds (distance) C4'-P energy: -86.572 bonds (distance) P-C4' energy: -92.573 flat angles C4'-P-C4' energy: -108.851 flat angles P-C4'-P energy: -68.762 tors. eta vs tors. theta energy: -133.585 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 979 Temperature: 1.200000 Total energy: -1444.753328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.753328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.489026 (E_RNA) where: Base-Base interactions energy: -1005.494 where: short stacking energy: -419.204 Base-Backbone interact. energy: -0.328 local terms energy: -441.666770 where: bonds (distance) C4'-P energy: -67.183 bonds (distance) P-C4' energy: -94.792 flat angles C4'-P-C4' energy: -109.408 flat angles P-C4'-P energy: -57.545 tors. eta vs tors. theta energy: -112.738 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 979 Temperature: 1.250000 Total energy: -1398.096202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.096202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.545841 (E_RNA) where: Base-Base interactions energy: -969.998 where: short stacking energy: -398.739 Base-Backbone interact. energy: 5.296 local terms energy: -435.844560 where: bonds (distance) C4'-P energy: -85.225 bonds (distance) P-C4' energy: -87.663 flat angles C4'-P-C4' energy: -96.129 flat angles P-C4'-P energy: -55.775 tors. eta vs tors. theta energy: -111.052 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 979 Temperature: 1.300000 Total energy: -1301.581530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.581530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.868660 (E_RNA) where: Base-Base interactions energy: -918.944 where: short stacking energy: -354.071 Base-Backbone interact. energy: -3.402 local terms energy: -383.523031 where: bonds (distance) C4'-P energy: -91.959 bonds (distance) P-C4' energy: -75.931 flat angles C4'-P-C4' energy: -70.614 flat angles P-C4'-P energy: -56.559 tors. eta vs tors. theta energy: -88.460 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 979 Temperature: 1.350000 Total energy: -1174.082112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.082112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.489023 (E_RNA) where: Base-Base interactions energy: -847.300 where: short stacking energy: -353.060 Base-Backbone interact. energy: -2.178 local terms energy: -346.010788 where: bonds (distance) C4'-P energy: -79.299 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -83.062 flat angles P-C4'-P energy: -49.573 tors. eta vs tors. theta energy: -77.554 Dist. restrs. and SS energy: 21.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 980 Temperature: 0.900000 Total energy: -1929.224523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.224523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.102453 (E_RNA) where: Base-Base interactions energy: -1355.964 where: short stacking energy: -597.380 Base-Backbone interact. energy: -1.487 local terms energy: -578.651133 where: bonds (distance) C4'-P energy: -107.355 bonds (distance) P-C4' energy: -95.130 flat angles C4'-P-C4' energy: -111.961 flat angles P-C4'-P energy: -83.566 tors. eta vs tors. theta energy: -180.640 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 980 Temperature: 0.950000 Total energy: -1817.022891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.022891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.172898 (E_RNA) where: Base-Base interactions energy: -1273.718 where: short stacking energy: -525.767 Base-Backbone interact. energy: -5.299 local terms energy: -539.156627 where: bonds (distance) C4'-P energy: -95.091 bonds (distance) P-C4' energy: -107.826 flat angles C4'-P-C4' energy: -100.599 flat angles P-C4'-P energy: -77.109 tors. eta vs tors. theta energy: -158.531 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 980 Temperature: 1.000000 Total energy: -1815.501902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.501902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.882545 (E_RNA) where: Base-Base interactions energy: -1256.037 where: short stacking energy: -515.785 Base-Backbone interact. energy: 0.710 local terms energy: -570.555316 where: bonds (distance) C4'-P energy: -100.367 bonds (distance) P-C4' energy: -104.187 flat angles C4'-P-C4' energy: -117.708 flat angles P-C4'-P energy: -87.894 tors. eta vs tors. theta energy: -160.400 Dist. restrs. and SS energy: 10.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 980 Temperature: 1.050000 Total energy: -1700.730050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.730050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.349797 (E_RNA) where: Base-Base interactions energy: -1207.678 where: short stacking energy: -480.051 Base-Backbone interact. energy: 0.571 local terms energy: -495.243133 where: bonds (distance) C4'-P energy: -89.084 bonds (distance) P-C4' energy: -93.519 flat angles C4'-P-C4' energy: -102.264 flat angles P-C4'-P energy: -78.938 tors. eta vs tors. theta energy: -131.439 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 980 Temperature: 1.100000 Total energy: -1617.605903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.605903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.005609 (E_RNA) where: Base-Base interactions energy: -1138.043 where: short stacking energy: -481.261 Base-Backbone interact. energy: 1.207 local terms energy: -482.169400 where: bonds (distance) C4'-P energy: -76.532 bonds (distance) P-C4' energy: -83.869 flat angles C4'-P-C4' energy: -107.009 flat angles P-C4'-P energy: -71.767 tors. eta vs tors. theta energy: -142.993 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 980 Temperature: 1.150000 Total energy: -1523.375034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.375034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.401108 (E_RNA) where: Base-Base interactions energy: -1056.381 where: short stacking energy: -430.488 Base-Backbone interact. energy: 4.070 local terms energy: -473.090351 where: bonds (distance) C4'-P energy: -92.408 bonds (distance) P-C4' energy: -92.980 flat angles C4'-P-C4' energy: -111.220 flat angles P-C4'-P energy: -55.352 tors. eta vs tors. theta energy: -121.130 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 980 Temperature: 1.200000 Total energy: -1445.073365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.073365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.028881 (E_RNA) where: Base-Base interactions energy: -1013.294 where: short stacking energy: -414.301 Base-Backbone interact. energy: 0.383 local terms energy: -434.117267 where: bonds (distance) C4'-P energy: -88.743 bonds (distance) P-C4' energy: -86.682 flat angles C4'-P-C4' energy: -86.258 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -116.769 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 980 Temperature: 1.250000 Total energy: -1435.595258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.595258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.438442 (E_RNA) where: Base-Base interactions energy: -974.906 where: short stacking energy: -393.605 Base-Backbone interact. energy: -3.837 local terms energy: -461.695314 where: bonds (distance) C4'-P energy: -83.253 bonds (distance) P-C4' energy: -99.389 flat angles C4'-P-C4' energy: -96.249 flat angles P-C4'-P energy: -63.373 tors. eta vs tors. theta energy: -119.431 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 980 Temperature: 1.300000 Total energy: -1311.524911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.524911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.966486 (E_RNA) where: Base-Base interactions energy: -914.408 where: short stacking energy: -364.490 Base-Backbone interact. energy: 1.412 local terms energy: -403.970547 where: bonds (distance) C4'-P energy: -77.086 bonds (distance) P-C4' energy: -92.341 flat angles C4'-P-C4' energy: -88.912 flat angles P-C4'-P energy: -48.056 tors. eta vs tors. theta energy: -97.575 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 980 Temperature: 1.350000 Total energy: -1190.566612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.566612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.086926 (E_RNA) where: Base-Base interactions energy: -855.420 where: short stacking energy: -304.735 Base-Backbone interact. energy: 0.253 local terms energy: -353.920167 where: bonds (distance) C4'-P energy: -62.405 bonds (distance) P-C4' energy: -75.535 flat angles C4'-P-C4' energy: -84.299 flat angles P-C4'-P energy: -44.755 tors. eta vs tors. theta energy: -86.926 Dist. restrs. and SS energy: 18.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 981 Temperature: 0.900000 Total energy: -1908.702545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.702545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.027721 (E_RNA) where: Base-Base interactions energy: -1326.046 where: short stacking energy: -567.183 Base-Backbone interact. energy: -3.200 local terms energy: -586.782340 where: bonds (distance) C4'-P energy: -116.780 bonds (distance) P-C4' energy: -100.245 flat angles C4'-P-C4' energy: -120.308 flat angles P-C4'-P energy: -78.830 tors. eta vs tors. theta energy: -170.618 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 981 Temperature: 0.950000 Total energy: -1808.101782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.101782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.938259 (E_RNA) where: Base-Base interactions energy: -1268.686 where: short stacking energy: -521.707 Base-Backbone interact. energy: -0.844 local terms energy: -539.408708 where: bonds (distance) C4'-P energy: -92.854 bonds (distance) P-C4' energy: -99.375 flat angles C4'-P-C4' energy: -104.915 flat angles P-C4'-P energy: -85.739 tors. eta vs tors. theta energy: -156.526 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 981 Temperature: 1.000000 Total energy: -1805.853220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.853220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.897206 (E_RNA) where: Base-Base interactions energy: -1287.899 where: short stacking energy: -531.557 Base-Backbone interact. energy: 1.147 local terms energy: -529.144982 where: bonds (distance) C4'-P energy: -93.894 bonds (distance) P-C4' energy: -89.829 flat angles C4'-P-C4' energy: -117.221 flat angles P-C4'-P energy: -68.413 tors. eta vs tors. theta energy: -159.788 Dist. restrs. and SS energy: 10.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 981 Temperature: 1.050000 Total energy: -1715.937352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.937352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.323434 (E_RNA) where: Base-Base interactions energy: -1212.963 where: short stacking energy: -483.975 Base-Backbone interact. energy: -3.942 local terms energy: -500.418263 where: bonds (distance) C4'-P energy: -80.570 bonds (distance) P-C4' energy: -96.493 flat angles C4'-P-C4' energy: -104.989 flat angles P-C4'-P energy: -76.437 tors. eta vs tors. theta energy: -141.929 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 981 Temperature: 1.100000 Total energy: -1628.568342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.568342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.475083 (E_RNA) where: Base-Base interactions energy: -1163.710 where: short stacking energy: -483.713 Base-Backbone interact. energy: -0.280 local terms energy: -467.485309 where: bonds (distance) C4'-P energy: -77.706 bonds (distance) P-C4' energy: -82.606 flat angles C4'-P-C4' energy: -92.752 flat angles P-C4'-P energy: -83.066 tors. eta vs tors. theta energy: -131.355 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 981 Temperature: 1.150000 Total energy: -1432.321232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.321232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.142078 (E_RNA) where: Base-Base interactions energy: -982.174 where: short stacking energy: -388.897 Base-Backbone interact. energy: -2.803 local terms energy: -450.164694 where: bonds (distance) C4'-P energy: -91.722 bonds (distance) P-C4' energy: -82.252 flat angles C4'-P-C4' energy: -98.423 flat angles P-C4'-P energy: -67.708 tors. eta vs tors. theta energy: -110.060 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 981 Temperature: 1.200000 Total energy: -1478.774547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.774547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.687205 (E_RNA) where: Base-Base interactions energy: -1031.625 where: short stacking energy: -440.990 Base-Backbone interact. energy: 1.524 local terms energy: -450.585732 where: bonds (distance) C4'-P energy: -67.266 bonds (distance) P-C4' energy: -94.350 flat angles C4'-P-C4' energy: -91.401 flat angles P-C4'-P energy: -64.158 tors. eta vs tors. theta energy: -133.411 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 981 Temperature: 1.250000 Total energy: -1459.505088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.505088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.330941 (E_RNA) where: Base-Base interactions energy: -1051.976 where: short stacking energy: -412.324 Base-Backbone interact. energy: -2.645 local terms energy: -410.709893 where: bonds (distance) C4'-P energy: -69.824 bonds (distance) P-C4' energy: -87.798 flat angles C4'-P-C4' energy: -83.734 flat angles P-C4'-P energy: -57.918 tors. eta vs tors. theta energy: -111.435 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 981 Temperature: 1.300000 Total energy: -1349.291624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.291624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.767273 (E_RNA) where: Base-Base interactions energy: -950.488 where: short stacking energy: -381.408 Base-Backbone interact. energy: 6.989 local terms energy: -413.268333 where: bonds (distance) C4'-P energy: -68.101 bonds (distance) P-C4' energy: -84.615 flat angles C4'-P-C4' energy: -104.381 flat angles P-C4'-P energy: -48.885 tors. eta vs tors. theta energy: -107.287 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 981 Temperature: 1.350000 Total energy: -1170.709189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.709189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.243880 (E_RNA) where: Base-Base interactions energy: -830.820 where: short stacking energy: -320.299 Base-Backbone interact. energy: 4.371 local terms energy: -359.795188 where: bonds (distance) C4'-P energy: -80.168 bonds (distance) P-C4' energy: -71.982 flat angles C4'-P-C4' energy: -74.553 flat angles P-C4'-P energy: -58.470 tors. eta vs tors. theta energy: -74.623 Dist. restrs. and SS energy: 15.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 982 Temperature: 0.900000 Total energy: -1923.538903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.538903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.762847 (E_RNA) where: Base-Base interactions energy: -1320.642 where: short stacking energy: -559.710 Base-Backbone interact. energy: -1.660 local terms energy: -609.460871 where: bonds (distance) C4'-P energy: -120.658 bonds (distance) P-C4' energy: -113.450 flat angles C4'-P-C4' energy: -128.928 flat angles P-C4'-P energy: -77.303 tors. eta vs tors. theta energy: -169.122 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 982 Temperature: 0.950000 Total energy: -1786.860366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.860366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.305341 (E_RNA) where: Base-Base interactions energy: -1235.799 where: short stacking energy: -524.766 Base-Backbone interact. energy: -1.745 local terms energy: -550.760662 where: bonds (distance) C4'-P energy: -101.744 bonds (distance) P-C4' energy: -105.006 flat angles C4'-P-C4' energy: -109.808 flat angles P-C4'-P energy: -80.150 tors. eta vs tors. theta energy: -154.054 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 982 Temperature: 1.000000 Total energy: -1802.019496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.019496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.689934 (E_RNA) where: Base-Base interactions energy: -1283.191 where: short stacking energy: -524.905 Base-Backbone interact. energy: -0.981 local terms energy: -531.518020 where: bonds (distance) C4'-P energy: -84.416 bonds (distance) P-C4' energy: -107.259 flat angles C4'-P-C4' energy: -120.172 flat angles P-C4'-P energy: -66.417 tors. eta vs tors. theta energy: -153.254 Dist. restrs. and SS energy: 13.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 982 Temperature: 1.050000 Total energy: -1765.154640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.154640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.982835 (E_RNA) where: Base-Base interactions energy: -1226.935 where: short stacking energy: -502.725 Base-Backbone interact. energy: 0.087 local terms energy: -540.135033 where: bonds (distance) C4'-P energy: -99.213 bonds (distance) P-C4' energy: -99.944 flat angles C4'-P-C4' energy: -119.099 flat angles P-C4'-P energy: -78.534 tors. eta vs tors. theta energy: -143.344 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 982 Temperature: 1.100000 Total energy: -1635.184489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.184489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.196828 (E_RNA) where: Base-Base interactions energy: -1136.528 where: short stacking energy: -474.145 Base-Backbone interact. energy: 1.053 local terms energy: -500.722026 where: bonds (distance) C4'-P energy: -91.055 bonds (distance) P-C4' energy: -70.083 flat angles C4'-P-C4' energy: -112.124 flat angles P-C4'-P energy: -82.415 tors. eta vs tors. theta energy: -145.045 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 982 Temperature: 1.150000 Total energy: -1415.516998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.516998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.772162 (E_RNA) where: Base-Base interactions energy: -981.655 where: short stacking energy: -402.019 Base-Backbone interact. energy: 1.975 local terms energy: -439.092128 where: bonds (distance) C4'-P energy: -77.640 bonds (distance) P-C4' energy: -97.541 flat angles C4'-P-C4' energy: -104.818 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -109.068 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 982 Temperature: 1.200000 Total energy: -1498.268972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.268972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.732080 (E_RNA) where: Base-Base interactions energy: -1047.357 where: short stacking energy: -418.428 Base-Backbone interact. energy: 5.974 local terms energy: -459.349145 where: bonds (distance) C4'-P energy: -81.686 bonds (distance) P-C4' energy: -88.010 flat angles C4'-P-C4' energy: -102.116 flat angles P-C4'-P energy: -74.222 tors. eta vs tors. theta energy: -113.315 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 982 Temperature: 1.250000 Total energy: -1438.010220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.010220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.540342 (E_RNA) where: Base-Base interactions energy: -1005.140 where: short stacking energy: -413.131 Base-Backbone interact. energy: 0.934 local terms energy: -438.333707 where: bonds (distance) C4'-P energy: -80.414 bonds (distance) P-C4' energy: -83.527 flat angles C4'-P-C4' energy: -91.402 flat angles P-C4'-P energy: -63.442 tors. eta vs tors. theta energy: -119.549 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 982 Temperature: 1.300000 Total energy: -1292.111643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.111643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.538434 (E_RNA) where: Base-Base interactions energy: -914.393 where: short stacking energy: -362.299 Base-Backbone interact. energy: 2.399 local terms energy: -388.544559 where: bonds (distance) C4'-P energy: -93.147 bonds (distance) P-C4' energy: -71.539 flat angles C4'-P-C4' energy: -74.875 flat angles P-C4'-P energy: -55.264 tors. eta vs tors. theta energy: -93.719 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 982 Temperature: 1.350000 Total energy: -1217.790251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.790251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.997693 (E_RNA) where: Base-Base interactions energy: -834.316 where: short stacking energy: -330.922 Base-Backbone interact. energy: -1.974 local terms energy: -390.707170 where: bonds (distance) C4'-P energy: -79.451 bonds (distance) P-C4' energy: -81.005 flat angles C4'-P-C4' energy: -101.390 flat angles P-C4'-P energy: -44.873 tors. eta vs tors. theta energy: -83.988 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 983 Temperature: 0.900000 Total energy: -1926.526266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.526266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.931719 (E_RNA) where: Base-Base interactions energy: -1336.026 where: short stacking energy: -575.965 Base-Backbone interact. energy: -0.321 local terms energy: -597.584787 where: bonds (distance) C4'-P energy: -96.311 bonds (distance) P-C4' energy: -115.095 flat angles C4'-P-C4' energy: -126.174 flat angles P-C4'-P energy: -87.031 tors. eta vs tors. theta energy: -172.974 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 983 Temperature: 0.950000 Total energy: -1819.036692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.036692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.570389 (E_RNA) where: Base-Base interactions energy: -1295.640 where: short stacking energy: -541.712 Base-Backbone interact. energy: -1.630 local terms energy: -529.299976 where: bonds (distance) C4'-P energy: -93.268 bonds (distance) P-C4' energy: -106.712 flat angles C4'-P-C4' energy: -97.697 flat angles P-C4'-P energy: -73.920 tors. eta vs tors. theta energy: -157.703 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 983 Temperature: 1.000000 Total energy: -1756.678679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.678679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.415783 (E_RNA) where: Base-Base interactions energy: -1238.479 where: short stacking energy: -498.953 Base-Backbone interact. energy: -0.263 local terms energy: -519.673911 where: bonds (distance) C4'-P energy: -78.930 bonds (distance) P-C4' energy: -87.799 flat angles C4'-P-C4' energy: -121.139 flat angles P-C4'-P energy: -76.693 tors. eta vs tors. theta energy: -155.114 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 983 Temperature: 1.050000 Total energy: -1682.035894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.035894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.888768 (E_RNA) where: Base-Base interactions energy: -1179.343 where: short stacking energy: -466.722 Base-Backbone interact. energy: 2.220 local terms energy: -506.765926 where: bonds (distance) C4'-P energy: -89.902 bonds (distance) P-C4' energy: -106.523 flat angles C4'-P-C4' energy: -109.465 flat angles P-C4'-P energy: -72.505 tors. eta vs tors. theta energy: -128.371 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 983 Temperature: 1.100000 Total energy: -1641.784403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.784403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.055635 (E_RNA) where: Base-Base interactions energy: -1157.672 where: short stacking energy: -467.934 Base-Backbone interact. energy: -0.656 local terms energy: -484.728180 where: bonds (distance) C4'-P energy: -81.013 bonds (distance) P-C4' energy: -86.600 flat angles C4'-P-C4' energy: -117.268 flat angles P-C4'-P energy: -76.567 tors. eta vs tors. theta energy: -123.280 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 983 Temperature: 1.150000 Total energy: -1447.315343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.315343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.511578 (E_RNA) where: Base-Base interactions energy: -990.824 where: short stacking energy: -395.960 Base-Backbone interact. energy: 1.238 local terms energy: -461.925432 where: bonds (distance) C4'-P energy: -86.220 bonds (distance) P-C4' energy: -107.363 flat angles C4'-P-C4' energy: -91.841 flat angles P-C4'-P energy: -73.102 tors. eta vs tors. theta energy: -103.400 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 983 Temperature: 1.200000 Total energy: -1492.061113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.061113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.486432 (E_RNA) where: Base-Base interactions energy: -1024.233 where: short stacking energy: -410.677 Base-Backbone interact. energy: 3.344 local terms energy: -474.597775 where: bonds (distance) C4'-P energy: -92.378 bonds (distance) P-C4' energy: -92.856 flat angles C4'-P-C4' energy: -107.251 flat angles P-C4'-P energy: -68.509 tors. eta vs tors. theta energy: -113.603 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 983 Temperature: 1.250000 Total energy: -1427.030807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.030807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.721575 (E_RNA) where: Base-Base interactions energy: -988.388 where: short stacking energy: -417.408 Base-Backbone interact. energy: 0.623 local terms energy: -442.957188 where: bonds (distance) C4'-P energy: -95.906 bonds (distance) P-C4' energy: -80.070 flat angles C4'-P-C4' energy: -88.867 flat angles P-C4'-P energy: -57.546 tors. eta vs tors. theta energy: -120.568 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 983 Temperature: 1.300000 Total energy: -1295.275005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.275005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.784849 (E_RNA) where: Base-Base interactions energy: -902.888 where: short stacking energy: -371.463 Base-Backbone interact. energy: -2.191 local terms energy: -399.705724 where: bonds (distance) C4'-P energy: -79.231 bonds (distance) P-C4' energy: -100.968 flat angles C4'-P-C4' energy: -91.519 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -83.092 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 983 Temperature: 1.350000 Total energy: -1198.944234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.944234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.071676 (E_RNA) where: Base-Base interactions energy: -842.717 where: short stacking energy: -338.528 Base-Backbone interact. energy: 4.631 local terms energy: -377.986108 where: bonds (distance) C4'-P energy: -88.756 bonds (distance) P-C4' energy: -78.954 flat angles C4'-P-C4' energy: -80.857 flat angles P-C4'-P energy: -49.624 tors. eta vs tors. theta energy: -79.795 Dist. restrs. and SS energy: 17.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 984 Temperature: 0.900000 Total energy: -1920.033044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.033044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.322513 (E_RNA) where: Base-Base interactions energy: -1353.010 where: short stacking energy: -591.282 Base-Backbone interact. energy: -0.437 local terms energy: -573.874831 where: bonds (distance) C4'-P energy: -84.065 bonds (distance) P-C4' energy: -105.596 flat angles C4'-P-C4' energy: -124.448 flat angles P-C4'-P energy: -81.772 tors. eta vs tors. theta energy: -177.994 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 984 Temperature: 0.950000 Total energy: -1828.344585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.344585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.681522 (E_RNA) where: Base-Base interactions energy: -1280.117 where: short stacking energy: -542.919 Base-Backbone interact. energy: -1.497 local terms energy: -559.066621 where: bonds (distance) C4'-P energy: -96.443 bonds (distance) P-C4' energy: -104.143 flat angles C4'-P-C4' energy: -116.540 flat angles P-C4'-P energy: -79.453 tors. eta vs tors. theta energy: -162.488 Dist. restrs. and SS energy: 12.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 984 Temperature: 1.000000 Total energy: -1779.891933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.891933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.790013 (E_RNA) where: Base-Base interactions energy: -1227.236 where: short stacking energy: -503.574 Base-Backbone interact. energy: -2.218 local terms energy: -551.335977 where: bonds (distance) C4'-P energy: -89.047 bonds (distance) P-C4' energy: -113.423 flat angles C4'-P-C4' energy: -116.405 flat angles P-C4'-P energy: -78.802 tors. eta vs tors. theta energy: -153.658 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 984 Temperature: 1.050000 Total energy: -1679.135842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.135842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.055109 (E_RNA) where: Base-Base interactions energy: -1210.891 where: short stacking energy: -498.822 Base-Backbone interact. energy: 0.640 local terms energy: -470.804090 where: bonds (distance) C4'-P energy: -85.062 bonds (distance) P-C4' energy: -83.477 flat angles C4'-P-C4' energy: -99.577 flat angles P-C4'-P energy: -65.375 tors. eta vs tors. theta energy: -137.313 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 984 Temperature: 1.100000 Total energy: -1623.983230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.983230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.052956 (E_RNA) where: Base-Base interactions energy: -1128.766 where: short stacking energy: -458.017 Base-Backbone interact. energy: 1.953 local terms energy: -498.239873 where: bonds (distance) C4'-P energy: -87.901 bonds (distance) P-C4' energy: -93.651 flat angles C4'-P-C4' energy: -112.146 flat angles P-C4'-P energy: -76.432 tors. eta vs tors. theta energy: -128.110 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 984 Temperature: 1.150000 Total energy: -1449.245325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.245325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.560338 (E_RNA) where: Base-Base interactions energy: -1021.190 where: short stacking energy: -427.831 Base-Backbone interact. energy: -1.207 local terms energy: -431.163746 where: bonds (distance) C4'-P energy: -78.063 bonds (distance) P-C4' energy: -88.065 flat angles C4'-P-C4' energy: -82.282 flat angles P-C4'-P energy: -67.110 tors. eta vs tors. theta energy: -115.644 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 984 Temperature: 1.200000 Total energy: -1542.975455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.975455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.597277 (E_RNA) where: Base-Base interactions energy: -1063.058 where: short stacking energy: -453.039 Base-Backbone interact. energy: -3.192 local terms energy: -478.347633 where: bonds (distance) C4'-P energy: -80.487 bonds (distance) P-C4' energy: -94.581 flat angles C4'-P-C4' energy: -105.584 flat angles P-C4'-P energy: -68.208 tors. eta vs tors. theta energy: -129.489 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 984 Temperature: 1.250000 Total energy: -1442.059333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.059333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.400580 (E_RNA) where: Base-Base interactions energy: -1001.855 where: short stacking energy: -403.994 Base-Backbone interact. energy: -1.964 local terms energy: -441.580835 where: bonds (distance) C4'-P energy: -67.381 bonds (distance) P-C4' energy: -103.070 flat angles C4'-P-C4' energy: -97.342 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -120.236 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 984 Temperature: 1.300000 Total energy: -1296.467294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.467294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.941760 (E_RNA) where: Base-Base interactions energy: -919.036 where: short stacking energy: -366.830 Base-Backbone interact. energy: -0.651 local terms energy: -391.255320 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -80.578 flat angles C4'-P-C4' energy: -91.296 flat angles P-C4'-P energy: -60.966 tors. eta vs tors. theta energy: -104.007 Dist. restrs. and SS energy: 14.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 984 Temperature: 1.350000 Total energy: -1186.001539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.001539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.974863 (E_RNA) where: Base-Base interactions energy: -833.690 where: short stacking energy: -346.400 Base-Backbone interact. energy: 1.702 local terms energy: -363.987033 where: bonds (distance) C4'-P energy: -74.873 bonds (distance) P-C4' energy: -77.750 flat angles C4'-P-C4' energy: -86.339 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -81.634 Dist. restrs. and SS energy: 9.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 985 Temperature: 0.900000 Total energy: -1933.937325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.937325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.358551 (E_RNA) where: Base-Base interactions energy: -1359.085 where: short stacking energy: -590.222 Base-Backbone interact. energy: -4.077 local terms energy: -578.196143 where: bonds (distance) C4'-P energy: -101.943 bonds (distance) P-C4' energy: -93.122 flat angles C4'-P-C4' energy: -126.967 flat angles P-C4'-P energy: -80.718 tors. eta vs tors. theta energy: -175.447 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 985 Temperature: 0.950000 Total energy: -1816.018509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.018509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.264837 (E_RNA) where: Base-Base interactions energy: -1291.172 where: short stacking energy: -534.284 Base-Backbone interact. energy: 1.535 local terms energy: -538.627483 where: bonds (distance) C4'-P energy: -98.758 bonds (distance) P-C4' energy: -111.612 flat angles C4'-P-C4' energy: -108.541 flat angles P-C4'-P energy: -72.891 tors. eta vs tors. theta energy: -146.825 Dist. restrs. and SS energy: 12.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 985 Temperature: 1.000000 Total energy: -1779.451235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.451235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.319759 (E_RNA) where: Base-Base interactions energy: -1232.765 where: short stacking energy: -508.186 Base-Backbone interact. energy: -2.068 local terms energy: -546.487162 where: bonds (distance) C4'-P energy: -99.627 bonds (distance) P-C4' energy: -105.891 flat angles C4'-P-C4' energy: -107.532 flat angles P-C4'-P energy: -79.185 tors. eta vs tors. theta energy: -154.252 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 985 Temperature: 1.050000 Total energy: -1671.472478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.472478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.477016 (E_RNA) where: Base-Base interactions energy: -1173.399 where: short stacking energy: -475.705 Base-Backbone interact. energy: 0.985 local terms energy: -501.063086 where: bonds (distance) C4'-P energy: -76.350 bonds (distance) P-C4' energy: -97.230 flat angles C4'-P-C4' energy: -112.555 flat angles P-C4'-P energy: -78.203 tors. eta vs tors. theta energy: -136.725 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 985 Temperature: 1.100000 Total energy: -1637.669522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.669522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.810458 (E_RNA) where: Base-Base interactions energy: -1130.045 where: short stacking energy: -486.384 Base-Backbone interact. energy: -3.572 local terms energy: -505.193656 where: bonds (distance) C4'-P energy: -92.187 bonds (distance) P-C4' energy: -94.466 flat angles C4'-P-C4' energy: -111.951 flat angles P-C4'-P energy: -65.249 tors. eta vs tors. theta energy: -141.340 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 985 Temperature: 1.150000 Total energy: -1545.115464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.115464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.566177 (E_RNA) where: Base-Base interactions energy: -1076.876 where: short stacking energy: -448.652 Base-Backbone interact. energy: 0.193 local terms energy: -469.883029 where: bonds (distance) C4'-P energy: -92.443 bonds (distance) P-C4' energy: -97.103 flat angles C4'-P-C4' energy: -98.583 flat angles P-C4'-P energy: -62.141 tors. eta vs tors. theta energy: -119.612 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 985 Temperature: 1.200000 Total energy: -1409.997434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.997434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.146011 (E_RNA) where: Base-Base interactions energy: -993.163 where: short stacking energy: -422.087 Base-Backbone interact. energy: 6.784 local terms energy: -426.766969 where: bonds (distance) C4'-P energy: -79.012 bonds (distance) P-C4' energy: -88.637 flat angles C4'-P-C4' energy: -95.229 flat angles P-C4'-P energy: -54.860 tors. eta vs tors. theta energy: -109.029 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 985 Temperature: 1.250000 Total energy: -1437.127331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.127331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.141099 (E_RNA) where: Base-Base interactions energy: -987.859 where: short stacking energy: -413.231 Base-Backbone interact. energy: -0.548 local terms energy: -450.733569 where: bonds (distance) C4'-P energy: -73.583 bonds (distance) P-C4' energy: -92.101 flat angles C4'-P-C4' energy: -100.457 flat angles P-C4'-P energy: -62.687 tors. eta vs tors. theta energy: -121.905 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 985 Temperature: 1.300000 Total energy: -1318.143010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.143010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.053943 (E_RNA) where: Base-Base interactions energy: -920.634 where: short stacking energy: -368.791 Base-Backbone interact. energy: -2.675 local terms energy: -398.744978 where: bonds (distance) C4'-P energy: -74.669 bonds (distance) P-C4' energy: -80.982 flat angles C4'-P-C4' energy: -90.248 flat angles P-C4'-P energy: -61.070 tors. eta vs tors. theta energy: -91.775 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 985 Temperature: 1.350000 Total energy: -1218.283772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.283772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.960670 (E_RNA) where: Base-Base interactions energy: -831.708 where: short stacking energy: -329.460 Base-Backbone interact. energy: -2.640 local terms energy: -391.612429 where: bonds (distance) C4'-P energy: -67.688 bonds (distance) P-C4' energy: -79.654 flat angles C4'-P-C4' energy: -96.685 flat angles P-C4'-P energy: -66.290 tors. eta vs tors. theta energy: -81.296 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 986 Temperature: 0.900000 Total energy: -1907.727736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.727736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.677930 (E_RNA) where: Base-Base interactions energy: -1343.767 where: short stacking energy: -585.406 Base-Backbone interact. energy: -2.287 local terms energy: -568.623951 where: bonds (distance) C4'-P energy: -94.735 bonds (distance) P-C4' energy: -97.281 flat angles C4'-P-C4' energy: -116.400 flat angles P-C4'-P energy: -79.625 tors. eta vs tors. theta energy: -180.583 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 986 Temperature: 0.950000 Total energy: -1853.802365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.802365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.457770 (E_RNA) where: Base-Base interactions energy: -1322.658 where: short stacking energy: -552.272 Base-Backbone interact. energy: -2.663 local terms energy: -541.136562 where: bonds (distance) C4'-P energy: -91.798 bonds (distance) P-C4' energy: -95.989 flat angles C4'-P-C4' energy: -118.668 flat angles P-C4'-P energy: -77.548 tors. eta vs tors. theta energy: -157.134 Dist. restrs. and SS energy: 12.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 986 Temperature: 1.000000 Total energy: -1783.109695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.109695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.077509 (E_RNA) where: Base-Base interactions energy: -1251.224 where: short stacking energy: -515.141 Base-Backbone interact. energy: -5.033 local terms energy: -527.820476 where: bonds (distance) C4'-P energy: -99.696 bonds (distance) P-C4' energy: -98.446 flat angles C4'-P-C4' energy: -98.442 flat angles P-C4'-P energy: -79.644 tors. eta vs tors. theta energy: -151.592 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 986 Temperature: 1.050000 Total energy: -1662.947010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.947010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.021894 (E_RNA) where: Base-Base interactions energy: -1167.395 where: short stacking energy: -484.476 Base-Backbone interact. energy: 0.053 local terms energy: -496.679848 where: bonds (distance) C4'-P energy: -87.846 bonds (distance) P-C4' energy: -95.733 flat angles C4'-P-C4' energy: -108.030 flat angles P-C4'-P energy: -70.326 tors. eta vs tors. theta energy: -134.746 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 986 Temperature: 1.100000 Total energy: -1635.481143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.481143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.844869 (E_RNA) where: Base-Base interactions energy: -1132.481 where: short stacking energy: -465.499 Base-Backbone interact. energy: -3.018 local terms energy: -501.345915 where: bonds (distance) C4'-P energy: -86.849 bonds (distance) P-C4' energy: -99.433 flat angles C4'-P-C4' energy: -103.463 flat angles P-C4'-P energy: -69.162 tors. eta vs tors. theta energy: -142.439 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 986 Temperature: 1.150000 Total energy: -1509.229323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.229323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.491216 (E_RNA) where: Base-Base interactions energy: -1032.375 where: short stacking energy: -438.823 Base-Backbone interact. energy: -3.673 local terms energy: -475.443321 where: bonds (distance) C4'-P energy: -90.590 bonds (distance) P-C4' energy: -89.740 flat angles C4'-P-C4' energy: -104.168 flat angles P-C4'-P energy: -68.079 tors. eta vs tors. theta energy: -122.867 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 986 Temperature: 1.200000 Total energy: -1423.681084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.681084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.139898 (E_RNA) where: Base-Base interactions energy: -999.294 where: short stacking energy: -412.615 Base-Backbone interact. energy: 7.950 local terms energy: -434.795971 where: bonds (distance) C4'-P energy: -86.351 bonds (distance) P-C4' energy: -90.189 flat angles C4'-P-C4' energy: -96.187 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -115.069 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 986 Temperature: 1.250000 Total energy: -1388.134964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.134964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.464995 (E_RNA) where: Base-Base interactions energy: -951.596 where: short stacking energy: -382.495 Base-Backbone interact. energy: 7.195 local terms energy: -448.064716 where: bonds (distance) C4'-P energy: -83.506 bonds (distance) P-C4' energy: -94.155 flat angles C4'-P-C4' energy: -95.429 flat angles P-C4'-P energy: -62.846 tors. eta vs tors. theta energy: -112.129 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 986 Temperature: 1.300000 Total energy: -1315.593230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.593230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.516981 (E_RNA) where: Base-Base interactions energy: -924.484 where: short stacking energy: -360.456 Base-Backbone interact. energy: -1.933 local terms energy: -397.100110 where: bonds (distance) C4'-P energy: -93.575 bonds (distance) P-C4' energy: -76.101 flat angles C4'-P-C4' energy: -84.535 flat angles P-C4'-P energy: -58.190 tors. eta vs tors. theta energy: -84.699 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 986 Temperature: 1.350000 Total energy: -1253.919635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.919635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.536595 (E_RNA) where: Base-Base interactions energy: -879.323 where: short stacking energy: -359.583 Base-Backbone interact. energy: 6.692 local terms energy: -394.906513 where: bonds (distance) C4'-P energy: -78.053 bonds (distance) P-C4' energy: -83.727 flat angles C4'-P-C4' energy: -95.102 flat angles P-C4'-P energy: -47.252 tors. eta vs tors. theta energy: -90.773 Dist. restrs. and SS energy: 13.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 987 Temperature: 0.900000 Total energy: -1936.910828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.910828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.304827 (E_RNA) where: Base-Base interactions energy: -1337.056 where: short stacking energy: -566.861 Base-Backbone interact. energy: -1.173 local terms energy: -604.076080 where: bonds (distance) C4'-P energy: -104.020 bonds (distance) P-C4' energy: -118.565 flat angles C4'-P-C4' energy: -117.570 flat angles P-C4'-P energy: -82.470 tors. eta vs tors. theta energy: -181.452 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 987 Temperature: 0.950000 Total energy: -1816.634927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.634927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.558703 (E_RNA) where: Base-Base interactions energy: -1304.518 where: short stacking energy: -525.633 Base-Backbone interact. energy: -2.266 local terms energy: -521.774338 where: bonds (distance) C4'-P energy: -99.657 bonds (distance) P-C4' energy: -84.790 flat angles C4'-P-C4' energy: -107.450 flat angles P-C4'-P energy: -76.746 tors. eta vs tors. theta energy: -153.132 Dist. restrs. and SS energy: 11.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 987 Temperature: 1.000000 Total energy: -1759.714670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.714670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.233773 (E_RNA) where: Base-Base interactions energy: -1234.898 where: short stacking energy: -507.557 Base-Backbone interact. energy: -3.039 local terms energy: -523.296419 where: bonds (distance) C4'-P energy: -95.165 bonds (distance) P-C4' energy: -86.621 flat angles C4'-P-C4' energy: -109.970 flat angles P-C4'-P energy: -78.966 tors. eta vs tors. theta energy: -152.574 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 987 Temperature: 1.050000 Total energy: -1695.788825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.788825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.992034 (E_RNA) where: Base-Base interactions energy: -1187.321 where: short stacking energy: -504.735 Base-Backbone interact. energy: -4.703 local terms energy: -505.967774 where: bonds (distance) C4'-P energy: -88.081 bonds (distance) P-C4' energy: -86.493 flat angles C4'-P-C4' energy: -116.981 flat angles P-C4'-P energy: -78.221 tors. eta vs tors. theta energy: -136.192 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 987 Temperature: 1.100000 Total energy: -1610.006162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.006162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.212791 (E_RNA) where: Base-Base interactions energy: -1133.097 where: short stacking energy: -475.743 Base-Backbone interact. energy: -3.475 local terms energy: -474.640601 where: bonds (distance) C4'-P energy: -84.874 bonds (distance) P-C4' energy: -87.233 flat angles C4'-P-C4' energy: -100.892 flat angles P-C4'-P energy: -72.369 tors. eta vs tors. theta energy: -129.273 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 987 Temperature: 1.150000 Total energy: -1502.757855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.757855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.081455 (E_RNA) where: Base-Base interactions energy: -1049.795 where: short stacking energy: -452.392 Base-Backbone interact. energy: -0.148 local terms energy: -454.138956 where: bonds (distance) C4'-P energy: -85.333 bonds (distance) P-C4' energy: -86.059 flat angles C4'-P-C4' energy: -101.603 flat angles P-C4'-P energy: -65.171 tors. eta vs tors. theta energy: -115.972 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 987 Temperature: 1.200000 Total energy: -1392.994017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.994017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.169630 (E_RNA) where: Base-Base interactions energy: -988.857 where: short stacking energy: -395.529 Base-Backbone interact. energy: 1.671 local terms energy: -409.983481 where: bonds (distance) C4'-P energy: -73.901 bonds (distance) P-C4' energy: -78.361 flat angles C4'-P-C4' energy: -81.324 flat angles P-C4'-P energy: -65.603 tors. eta vs tors. theta energy: -110.795 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 987 Temperature: 1.250000 Total energy: -1428.896194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.896194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.381904 (E_RNA) where: Base-Base interactions energy: -1000.347 where: short stacking energy: -418.683 Base-Backbone interact. energy: 0.884 local terms energy: -432.918519 where: bonds (distance) C4'-P energy: -84.854 bonds (distance) P-C4' energy: -79.965 flat angles C4'-P-C4' energy: -95.126 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -118.655 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 987 Temperature: 1.300000 Total energy: -1301.937465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.937465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.627484 (E_RNA) where: Base-Base interactions energy: -925.147 where: short stacking energy: -374.897 Base-Backbone interact. energy: 3.444 local terms energy: -384.924552 where: bonds (distance) C4'-P energy: -72.947 bonds (distance) P-C4' energy: -74.465 flat angles C4'-P-C4' energy: -93.837 flat angles P-C4'-P energy: -56.099 tors. eta vs tors. theta energy: -87.576 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 987 Temperature: 1.350000 Total energy: -1248.830410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.830410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.510549 (E_RNA) where: Base-Base interactions energy: -881.042 where: short stacking energy: -346.341 Base-Backbone interact. energy: 2.064 local terms energy: -380.533348 where: bonds (distance) C4'-P energy: -81.565 bonds (distance) P-C4' energy: -70.660 flat angles C4'-P-C4' energy: -94.909 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -82.930 Dist. restrs. and SS energy: 10.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 988 Temperature: 0.900000 Total energy: -1907.149120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.149120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.107592 (E_RNA) where: Base-Base interactions energy: -1303.408 where: short stacking energy: -548.245 Base-Backbone interact. energy: -2.195 local terms energy: -609.504504 where: bonds (distance) C4'-P energy: -116.564 bonds (distance) P-C4' energy: -111.765 flat angles C4'-P-C4' energy: -125.506 flat angles P-C4'-P energy: -82.364 tors. eta vs tors. theta energy: -173.305 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 988 Temperature: 0.950000 Total energy: -1790.189309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.189309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.495371 (E_RNA) where: Base-Base interactions energy: -1278.668 where: short stacking energy: -519.342 Base-Backbone interact. energy: 0.777 local terms energy: -523.604583 where: bonds (distance) C4'-P energy: -92.466 bonds (distance) P-C4' energy: -96.286 flat angles C4'-P-C4' energy: -114.308 flat angles P-C4'-P energy: -71.555 tors. eta vs tors. theta energy: -148.989 Dist. restrs. and SS energy: 11.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 988 Temperature: 1.000000 Total energy: -1746.283010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.283010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.905366 (E_RNA) where: Base-Base interactions energy: -1218.352 where: short stacking energy: -516.254 Base-Backbone interact. energy: -2.843 local terms energy: -525.710650 where: bonds (distance) C4'-P energy: -87.123 bonds (distance) P-C4' energy: -91.147 flat angles C4'-P-C4' energy: -120.186 flat angles P-C4'-P energy: -68.958 tors. eta vs tors. theta energy: -158.296 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 988 Temperature: 1.050000 Total energy: -1683.878646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.878646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.537435 (E_RNA) where: Base-Base interactions energy: -1173.710 where: short stacking energy: -485.060 Base-Backbone interact. energy: -3.175 local terms energy: -508.653335 where: bonds (distance) C4'-P energy: -97.681 bonds (distance) P-C4' energy: -95.120 flat angles C4'-P-C4' energy: -100.408 flat angles P-C4'-P energy: -69.378 tors. eta vs tors. theta energy: -146.067 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 988 Temperature: 1.100000 Total energy: -1614.021158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.021158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.619889 (E_RNA) where: Base-Base interactions energy: -1130.216 where: short stacking energy: -461.447 Base-Backbone interact. energy: 3.055 local terms energy: -488.458593 where: bonds (distance) C4'-P energy: -87.140 bonds (distance) P-C4' energy: -93.166 flat angles C4'-P-C4' energy: -104.590 flat angles P-C4'-P energy: -73.853 tors. eta vs tors. theta energy: -129.709 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 988 Temperature: 1.150000 Total energy: -1500.151052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.151052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.729097 (E_RNA) where: Base-Base interactions energy: -1059.508 where: short stacking energy: -437.663 Base-Backbone interact. energy: -2.930 local terms energy: -441.290575 where: bonds (distance) C4'-P energy: -77.340 bonds (distance) P-C4' energy: -87.174 flat angles C4'-P-C4' energy: -97.763 flat angles P-C4'-P energy: -63.241 tors. eta vs tors. theta energy: -115.772 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 988 Temperature: 1.200000 Total energy: -1471.777649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.777649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.874667 (E_RNA) where: Base-Base interactions energy: -1024.929 where: short stacking energy: -438.041 Base-Backbone interact. energy: 0.863 local terms energy: -450.807942 where: bonds (distance) C4'-P energy: -84.532 bonds (distance) P-C4' energy: -88.571 flat angles C4'-P-C4' energy: -93.905 flat angles P-C4'-P energy: -59.756 tors. eta vs tors. theta energy: -124.044 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 988 Temperature: 1.250000 Total energy: -1334.034840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.034840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.327990 (E_RNA) where: Base-Base interactions energy: -897.339 where: short stacking energy: -365.858 Base-Backbone interact. energy: 1.656 local terms energy: -444.644744 where: bonds (distance) C4'-P energy: -84.290 bonds (distance) P-C4' energy: -95.208 flat angles C4'-P-C4' energy: -97.861 flat angles P-C4'-P energy: -62.274 tors. eta vs tors. theta energy: -105.012 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 988 Temperature: 1.300000 Total energy: -1284.848551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.848551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.318513 (E_RNA) where: Base-Base interactions energy: -880.068 where: short stacking energy: -355.536 Base-Backbone interact. energy: -1.222 local terms energy: -416.027744 where: bonds (distance) C4'-P energy: -83.867 bonds (distance) P-C4' energy: -103.535 flat angles C4'-P-C4' energy: -95.723 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -82.375 Dist. restrs. and SS energy: 12.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 988 Temperature: 1.350000 Total energy: -1269.101133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.101133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.517970 (E_RNA) where: Base-Base interactions energy: -877.927 where: short stacking energy: -345.748 Base-Backbone interact. energy: -1.857 local terms energy: -403.734094 where: bonds (distance) C4'-P energy: -86.997 bonds (distance) P-C4' energy: -87.187 flat angles C4'-P-C4' energy: -90.413 flat angles P-C4'-P energy: -53.199 tors. eta vs tors. theta energy: -85.939 Dist. restrs. and SS energy: 14.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 989 Temperature: 0.900000 Total energy: -1916.948667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.948667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.209831 (E_RNA) where: Base-Base interactions energy: -1326.765 where: short stacking energy: -570.497 Base-Backbone interact. energy: -1.158 local terms energy: -595.286643 where: bonds (distance) C4'-P energy: -107.441 bonds (distance) P-C4' energy: -103.308 flat angles C4'-P-C4' energy: -125.000 flat angles P-C4'-P energy: -80.497 tors. eta vs tors. theta energy: -179.040 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 989 Temperature: 0.950000 Total energy: -1781.669566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.669566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.003987 (E_RNA) where: Base-Base interactions energy: -1254.593 where: short stacking energy: -530.389 Base-Backbone interact. energy: -0.974 local terms energy: -527.437625 where: bonds (distance) C4'-P energy: -102.045 bonds (distance) P-C4' energy: -77.643 flat angles C4'-P-C4' energy: -116.514 flat angles P-C4'-P energy: -80.535 tors. eta vs tors. theta energy: -150.701 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 989 Temperature: 1.000000 Total energy: -1781.363898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.363898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.061626 (E_RNA) where: Base-Base interactions energy: -1240.464 where: short stacking energy: -506.674 Base-Backbone interact. energy: -0.184 local terms energy: -550.413714 where: bonds (distance) C4'-P energy: -89.951 bonds (distance) P-C4' energy: -104.213 flat angles C4'-P-C4' energy: -125.130 flat angles P-C4'-P energy: -80.302 tors. eta vs tors. theta energy: -150.818 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 989 Temperature: 1.050000 Total energy: -1680.592539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.592539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.346685 (E_RNA) where: Base-Base interactions energy: -1185.858 where: short stacking energy: -492.103 Base-Backbone interact. energy: 0.634 local terms energy: -496.122225 where: bonds (distance) C4'-P energy: -81.882 bonds (distance) P-C4' energy: -92.433 flat angles C4'-P-C4' energy: -111.495 flat angles P-C4'-P energy: -73.377 tors. eta vs tors. theta energy: -136.936 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 989 Temperature: 1.100000 Total energy: -1638.348375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.348375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.381243 (E_RNA) where: Base-Base interactions energy: -1155.048 where: short stacking energy: -482.500 Base-Backbone interact. energy: -0.963 local terms energy: -483.370873 where: bonds (distance) C4'-P energy: -79.717 bonds (distance) P-C4' energy: -88.007 flat angles C4'-P-C4' energy: -111.076 flat angles P-C4'-P energy: -77.254 tors. eta vs tors. theta energy: -127.317 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 989 Temperature: 1.150000 Total energy: -1522.851750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.851750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.158420 (E_RNA) where: Base-Base interactions energy: -1055.486 where: short stacking energy: -443.645 Base-Backbone interact. energy: 0.737 local terms energy: -470.408733 where: bonds (distance) C4'-P energy: -79.457 bonds (distance) P-C4' energy: -96.787 flat angles C4'-P-C4' energy: -109.370 flat angles P-C4'-P energy: -75.311 tors. eta vs tors. theta energy: -109.483 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 989 Temperature: 1.200000 Total energy: -1425.087758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.087758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.921763 (E_RNA) where: Base-Base interactions energy: -987.322 where: short stacking energy: -430.697 Base-Backbone interact. energy: -0.499 local terms energy: -440.101578 where: bonds (distance) C4'-P energy: -93.620 bonds (distance) P-C4' energy: -78.940 flat angles C4'-P-C4' energy: -94.842 flat angles P-C4'-P energy: -53.306 tors. eta vs tors. theta energy: -119.394 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 989 Temperature: 1.250000 Total energy: -1370.597100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.597100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.387815 (E_RNA) where: Base-Base interactions energy: -944.684 where: short stacking energy: -378.500 Base-Backbone interact. energy: 0.532 local terms energy: -429.236296 where: bonds (distance) C4'-P energy: -80.582 bonds (distance) P-C4' energy: -83.950 flat angles C4'-P-C4' energy: -96.983 flat angles P-C4'-P energy: -64.797 tors. eta vs tors. theta energy: -102.924 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 989 Temperature: 1.300000 Total energy: -1307.487772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.487772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.782836 (E_RNA) where: Base-Base interactions energy: -906.070 where: short stacking energy: -359.248 Base-Backbone interact. energy: 0.335 local terms energy: -405.048165 where: bonds (distance) C4'-P energy: -66.021 bonds (distance) P-C4' energy: -85.679 flat angles C4'-P-C4' energy: -99.467 flat angles P-C4'-P energy: -57.436 tors. eta vs tors. theta energy: -96.445 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 989 Temperature: 1.350000 Total energy: -1238.638684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.638684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.222893 (E_RNA) where: Base-Base interactions energy: -853.875 where: short stacking energy: -336.145 Base-Backbone interact. energy: -4.089 local terms energy: -389.258768 where: bonds (distance) C4'-P energy: -74.175 bonds (distance) P-C4' energy: -80.916 flat angles C4'-P-C4' energy: -99.233 flat angles P-C4'-P energy: -54.353 tors. eta vs tors. theta energy: -80.582 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 990 Temperature: 0.900000 Total energy: -1903.253597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.253597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.909938 (E_RNA) where: Base-Base interactions energy: -1326.137 where: short stacking energy: -578.116 Base-Backbone interact. energy: -0.065 local terms energy: -583.708082 where: bonds (distance) C4'-P energy: -90.557 bonds (distance) P-C4' energy: -112.953 flat angles C4'-P-C4' energy: -115.905 flat angles P-C4'-P energy: -88.208 tors. eta vs tors. theta energy: -176.085 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 990 Temperature: 0.950000 Total energy: -1807.125535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.125535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.171560 (E_RNA) where: Base-Base interactions energy: -1254.298 where: short stacking energy: -521.167 Base-Backbone interact. energy: -0.537 local terms energy: -553.336251 where: bonds (distance) C4'-P energy: -103.470 bonds (distance) P-C4' energy: -107.988 flat angles C4'-P-C4' energy: -112.396 flat angles P-C4'-P energy: -83.971 tors. eta vs tors. theta energy: -145.511 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 990 Temperature: 1.000000 Total energy: -1801.630376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.630376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.645636 (E_RNA) where: Base-Base interactions energy: -1256.460 where: short stacking energy: -516.558 Base-Backbone interact. energy: -1.398 local terms energy: -554.787713 where: bonds (distance) C4'-P energy: -97.209 bonds (distance) P-C4' energy: -104.958 flat angles C4'-P-C4' energy: -114.651 flat angles P-C4'-P energy: -78.427 tors. eta vs tors. theta energy: -159.543 Dist. restrs. and SS energy: 11.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 990 Temperature: 1.050000 Total energy: -1669.569072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.569072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.059685 (E_RNA) where: Base-Base interactions energy: -1168.773 where: short stacking energy: -469.644 Base-Backbone interact. energy: 0.429 local terms energy: -505.715652 where: bonds (distance) C4'-P energy: -109.783 bonds (distance) P-C4' energy: -80.146 flat angles C4'-P-C4' energy: -114.953 flat angles P-C4'-P energy: -70.512 tors. eta vs tors. theta energy: -130.321 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 990 Temperature: 1.100000 Total energy: -1631.007441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.007441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.550636 (E_RNA) where: Base-Base interactions energy: -1120.896 where: short stacking energy: -448.776 Base-Backbone interact. energy: -1.697 local terms energy: -509.957186 where: bonds (distance) C4'-P energy: -94.468 bonds (distance) P-C4' energy: -93.385 flat angles C4'-P-C4' energy: -105.295 flat angles P-C4'-P energy: -85.068 tors. eta vs tors. theta energy: -131.742 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 990 Temperature: 1.150000 Total energy: -1516.965140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.965140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.765099 (E_RNA) where: Base-Base interactions energy: -1050.125 where: short stacking energy: -438.290 Base-Backbone interact. energy: -3.535 local terms energy: -466.105435 where: bonds (distance) C4'-P energy: -91.752 bonds (distance) P-C4' energy: -95.703 flat angles C4'-P-C4' energy: -99.024 flat angles P-C4'-P energy: -54.589 tors. eta vs tors. theta energy: -125.037 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 990 Temperature: 1.200000 Total energy: -1406.281424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.281424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.144648 (E_RNA) where: Base-Base interactions energy: -988.618 where: short stacking energy: -398.996 Base-Backbone interact. energy: -1.208 local terms energy: -420.318011 where: bonds (distance) C4'-P energy: -78.545 bonds (distance) P-C4' energy: -78.980 flat angles C4'-P-C4' energy: -97.831 flat angles P-C4'-P energy: -59.058 tors. eta vs tors. theta energy: -105.903 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 990 Temperature: 1.250000 Total energy: -1371.346545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.346545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.912890 (E_RNA) where: Base-Base interactions energy: -939.109 where: short stacking energy: -404.826 Base-Backbone interact. energy: 1.223 local terms energy: -442.026618 where: bonds (distance) C4'-P energy: -84.937 bonds (distance) P-C4' energy: -93.082 flat angles C4'-P-C4' energy: -96.194 flat angles P-C4'-P energy: -61.524 tors. eta vs tors. theta energy: -106.289 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 990 Temperature: 1.300000 Total energy: -1281.981448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.981448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.305919 (E_RNA) where: Base-Base interactions energy: -892.016 where: short stacking energy: -342.342 Base-Backbone interact. energy: 9.557 local terms energy: -403.847096 where: bonds (distance) C4'-P energy: -78.857 bonds (distance) P-C4' energy: -85.685 flat angles C4'-P-C4' energy: -99.736 flat angles P-C4'-P energy: -53.193 tors. eta vs tors. theta energy: -86.377 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 990 Temperature: 1.350000 Total energy: -1275.455538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.455538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.744869 (E_RNA) where: Base-Base interactions energy: -861.473 where: short stacking energy: -359.967 Base-Backbone interact. energy: -0.859 local terms energy: -420.413341 where: bonds (distance) C4'-P energy: -80.240 bonds (distance) P-C4' energy: -94.330 flat angles C4'-P-C4' energy: -97.842 flat angles P-C4'-P energy: -54.707 tors. eta vs tors. theta energy: -93.295 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 991 Temperature: 0.900000 Total energy: -1919.520888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.520888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.953874 (E_RNA) where: Base-Base interactions energy: -1339.616 where: short stacking energy: -578.676 Base-Backbone interact. energy: -1.211 local terms energy: -586.126954 where: bonds (distance) C4'-P energy: -104.413 bonds (distance) P-C4' energy: -102.469 flat angles C4'-P-C4' energy: -123.050 flat angles P-C4'-P energy: -79.108 tors. eta vs tors. theta energy: -177.086 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 991 Temperature: 0.950000 Total energy: -1801.711504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.711504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.684024 (E_RNA) where: Base-Base interactions energy: -1271.901 where: short stacking energy: -534.557 Base-Backbone interact. energy: -3.405 local terms energy: -536.377161 where: bonds (distance) C4'-P energy: -87.607 bonds (distance) P-C4' energy: -106.194 flat angles C4'-P-C4' energy: -111.476 flat angles P-C4'-P energy: -78.031 tors. eta vs tors. theta energy: -153.069 Dist. restrs. and SS energy: 9.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 991 Temperature: 1.000000 Total energy: -1771.008477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.008477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.363068 (E_RNA) where: Base-Base interactions energy: -1241.313 where: short stacking energy: -488.689 Base-Backbone interact. energy: -3.482 local terms energy: -527.567746 where: bonds (distance) C4'-P energy: -94.395 bonds (distance) P-C4' energy: -91.082 flat angles C4'-P-C4' energy: -115.244 flat angles P-C4'-P energy: -80.495 tors. eta vs tors. theta energy: -146.352 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 991 Temperature: 1.050000 Total energy: -1669.633092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.633092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.729090 (E_RNA) where: Base-Base interactions energy: -1153.116 where: short stacking energy: -463.482 Base-Backbone interact. energy: -3.671 local terms energy: -513.942060 where: bonds (distance) C4'-P energy: -109.079 bonds (distance) P-C4' energy: -92.571 flat angles C4'-P-C4' energy: -108.255 flat angles P-C4'-P energy: -80.658 tors. eta vs tors. theta energy: -123.379 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 991 Temperature: 1.100000 Total energy: -1627.434040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.434040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.581348 (E_RNA) where: Base-Base interactions energy: -1136.202 where: short stacking energy: -453.354 Base-Backbone interact. energy: 1.386 local terms energy: -494.765710 where: bonds (distance) C4'-P energy: -81.124 bonds (distance) P-C4' energy: -96.114 flat angles C4'-P-C4' energy: -112.043 flat angles P-C4'-P energy: -78.329 tors. eta vs tors. theta energy: -127.157 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 991 Temperature: 1.150000 Total energy: -1511.684182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.684182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.375871 (E_RNA) where: Base-Base interactions energy: -1038.195 where: short stacking energy: -429.327 Base-Backbone interact. energy: 1.296 local terms energy: -479.477221 where: bonds (distance) C4'-P energy: -90.847 bonds (distance) P-C4' energy: -87.040 flat angles C4'-P-C4' energy: -109.823 flat angles P-C4'-P energy: -68.487 tors. eta vs tors. theta energy: -123.281 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 991 Temperature: 1.200000 Total energy: -1442.803008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.803008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.326425 (E_RNA) where: Base-Base interactions energy: -988.042 where: short stacking energy: -393.735 Base-Backbone interact. energy: 0.971 local terms energy: -459.255832 where: bonds (distance) C4'-P energy: -84.960 bonds (distance) P-C4' energy: -103.291 flat angles C4'-P-C4' energy: -92.031 flat angles P-C4'-P energy: -68.270 tors. eta vs tors. theta energy: -110.703 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 991 Temperature: 1.250000 Total energy: -1363.361855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.361855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.375771 (E_RNA) where: Base-Base interactions energy: -954.486 where: short stacking energy: -395.033 Base-Backbone interact. energy: 0.199 local terms energy: -416.087979 where: bonds (distance) C4'-P energy: -78.559 bonds (distance) P-C4' energy: -91.446 flat angles C4'-P-C4' energy: -90.417 flat angles P-C4'-P energy: -64.469 tors. eta vs tors. theta energy: -91.197 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 991 Temperature: 1.300000 Total energy: -1303.768789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.768789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.934816 (E_RNA) where: Base-Base interactions energy: -913.840 where: short stacking energy: -380.583 Base-Backbone interact. energy: -3.190 local terms energy: -390.904183 where: bonds (distance) C4'-P energy: -84.531 bonds (distance) P-C4' energy: -76.823 flat angles C4'-P-C4' energy: -80.905 flat angles P-C4'-P energy: -51.306 tors. eta vs tors. theta energy: -97.339 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 991 Temperature: 1.350000 Total energy: -1253.045730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.045730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.486556 (E_RNA) where: Base-Base interactions energy: -877.641 where: short stacking energy: -357.258 Base-Backbone interact. energy: -4.961 local terms energy: -379.884475 where: bonds (distance) C4'-P energy: -80.742 bonds (distance) P-C4' energy: -80.698 flat angles C4'-P-C4' energy: -107.667 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -77.423 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 992 Temperature: 0.900000 Total energy: -1927.886028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.886028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.386378 (E_RNA) where: Base-Base interactions energy: -1342.346 where: short stacking energy: -574.238 Base-Backbone interact. energy: -1.717 local terms energy: -589.323842 where: bonds (distance) C4'-P energy: -104.830 bonds (distance) P-C4' energy: -108.616 flat angles C4'-P-C4' energy: -123.509 flat angles P-C4'-P energy: -78.605 tors. eta vs tors. theta energy: -173.764 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 992 Temperature: 0.950000 Total energy: -1814.278644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.278644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.380570 (E_RNA) where: Base-Base interactions energy: -1256.904 where: short stacking energy: -529.804 Base-Backbone interact. energy: -1.174 local terms energy: -566.302608 where: bonds (distance) C4'-P energy: -115.699 bonds (distance) P-C4' energy: -105.143 flat angles C4'-P-C4' energy: -107.073 flat angles P-C4'-P energy: -73.631 tors. eta vs tors. theta energy: -164.755 Dist. restrs. and SS energy: 10.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 992 Temperature: 1.000000 Total energy: -1758.540663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.540663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.012029 (E_RNA) where: Base-Base interactions energy: -1196.515 where: short stacking energy: -500.815 Base-Backbone interact. energy: -3.093 local terms energy: -560.403919 where: bonds (distance) C4'-P energy: -87.319 bonds (distance) P-C4' energy: -115.636 flat angles C4'-P-C4' energy: -127.109 flat angles P-C4'-P energy: -79.072 tors. eta vs tors. theta energy: -151.268 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 992 Temperature: 1.050000 Total energy: -1684.016912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.016912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.127608 (E_RNA) where: Base-Base interactions energy: -1175.972 where: short stacking energy: -492.405 Base-Backbone interact. energy: -1.650 local terms energy: -507.505837 where: bonds (distance) C4'-P energy: -92.377 bonds (distance) P-C4' energy: -93.769 flat angles C4'-P-C4' energy: -113.206 flat angles P-C4'-P energy: -67.730 tors. eta vs tors. theta energy: -140.424 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 992 Temperature: 1.100000 Total energy: -1657.432799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.432799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.003049 (E_RNA) where: Base-Base interactions energy: -1147.759 where: short stacking energy: -460.295 Base-Backbone interact. energy: -3.385 local terms energy: -509.858880 where: bonds (distance) C4'-P energy: -109.673 bonds (distance) P-C4' energy: -87.503 flat angles C4'-P-C4' energy: -107.229 flat angles P-C4'-P energy: -85.074 tors. eta vs tors. theta energy: -120.380 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 992 Temperature: 1.150000 Total energy: -1514.907809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.907809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.233551 (E_RNA) where: Base-Base interactions energy: -1054.674 where: short stacking energy: -427.647 Base-Backbone interact. energy: 5.876 local terms energy: -469.436209 where: bonds (distance) C4'-P energy: -82.076 bonds (distance) P-C4' energy: -99.714 flat angles C4'-P-C4' energy: -102.486 flat angles P-C4'-P energy: -70.782 tors. eta vs tors. theta energy: -114.378 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 992 Temperature: 1.200000 Total energy: -1456.697325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.697325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.586326 (E_RNA) where: Base-Base interactions energy: -1015.475 where: short stacking energy: -426.312 Base-Backbone interact. energy: 0.502 local terms energy: -445.613917 where: bonds (distance) C4'-P energy: -78.030 bonds (distance) P-C4' energy: -91.751 flat angles C4'-P-C4' energy: -101.464 flat angles P-C4'-P energy: -59.942 tors. eta vs tors. theta energy: -114.426 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 992 Temperature: 1.250000 Total energy: -1364.959558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.959558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.791714 (E_RNA) where: Base-Base interactions energy: -964.509 where: short stacking energy: -381.019 Base-Backbone interact. energy: 2.703 local terms energy: -404.985945 where: bonds (distance) C4'-P energy: -68.106 bonds (distance) P-C4' energy: -81.625 flat angles C4'-P-C4' energy: -85.910 flat angles P-C4'-P energy: -56.791 tors. eta vs tors. theta energy: -112.553 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 992 Temperature: 1.300000 Total energy: -1264.010733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.010733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.579194 (E_RNA) where: Base-Base interactions energy: -884.067 where: short stacking energy: -346.817 Base-Backbone interact. energy: -1.158 local terms energy: -387.354497 where: bonds (distance) C4'-P energy: -67.406 bonds (distance) P-C4' energy: -90.772 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -62.950 tors. eta vs tors. theta energy: -95.294 Dist. restrs. and SS energy: 8.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 992 Temperature: 1.350000 Total energy: -1234.347031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.347031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.164206 (E_RNA) where: Base-Base interactions energy: -862.877 where: short stacking energy: -348.666 Base-Backbone interact. energy: -0.124 local terms energy: -377.163483 where: bonds (distance) C4'-P energy: -72.101 bonds (distance) P-C4' energy: -72.446 flat angles C4'-P-C4' energy: -82.001 flat angles P-C4'-P energy: -65.356 tors. eta vs tors. theta energy: -85.260 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 993 Temperature: 0.900000 Total energy: -1896.942703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.942703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.773390 (E_RNA) where: Base-Base interactions energy: -1319.215 where: short stacking energy: -565.494 Base-Backbone interact. energy: 2.610 local terms energy: -586.167894 where: bonds (distance) C4'-P energy: -108.805 bonds (distance) P-C4' energy: -107.211 flat angles C4'-P-C4' energy: -121.344 flat angles P-C4'-P energy: -84.173 tors. eta vs tors. theta energy: -164.635 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 993 Temperature: 0.950000 Total energy: -1824.688965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.688965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.312150 (E_RNA) where: Base-Base interactions energy: -1292.755 where: short stacking energy: -539.963 Base-Backbone interact. energy: -0.544 local terms energy: -542.013171 where: bonds (distance) C4'-P energy: -91.065 bonds (distance) P-C4' energy: -97.739 flat angles C4'-P-C4' energy: -120.341 flat angles P-C4'-P energy: -79.314 tors. eta vs tors. theta energy: -153.553 Dist. restrs. and SS energy: 10.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 993 Temperature: 1.000000 Total energy: -1754.234047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.234047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.695135 (E_RNA) where: Base-Base interactions energy: -1224.594 where: short stacking energy: -503.754 Base-Backbone interact. energy: 1.398 local terms energy: -533.498960 where: bonds (distance) C4'-P energy: -93.353 bonds (distance) P-C4' energy: -94.936 flat angles C4'-P-C4' energy: -111.786 flat angles P-C4'-P energy: -80.180 tors. eta vs tors. theta energy: -153.245 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 993 Temperature: 1.050000 Total energy: -1730.734089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.734089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.569648 (E_RNA) where: Base-Base interactions energy: -1223.775 where: short stacking energy: -501.976 Base-Backbone interact. energy: -2.448 local terms energy: -505.347164 where: bonds (distance) C4'-P energy: -85.027 bonds (distance) P-C4' energy: -108.705 flat angles C4'-P-C4' energy: -101.015 flat angles P-C4'-P energy: -75.320 tors. eta vs tors. theta energy: -135.281 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 993 Temperature: 1.100000 Total energy: -1661.695479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.695479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.430281 (E_RNA) where: Base-Base interactions energy: -1149.682 where: short stacking energy: -490.253 Base-Backbone interact. energy: -3.500 local terms energy: -510.247897 where: bonds (distance) C4'-P energy: -96.939 bonds (distance) P-C4' energy: -94.026 flat angles C4'-P-C4' energy: -105.495 flat angles P-C4'-P energy: -68.008 tors. eta vs tors. theta energy: -145.780 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 993 Temperature: 1.150000 Total energy: -1520.738957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.738957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.195241 (E_RNA) where: Base-Base interactions energy: -1058.679 where: short stacking energy: -435.242 Base-Backbone interact. energy: -2.321 local terms energy: -462.194616 where: bonds (distance) C4'-P energy: -87.310 bonds (distance) P-C4' energy: -83.193 flat angles C4'-P-C4' energy: -98.266 flat angles P-C4'-P energy: -82.095 tors. eta vs tors. theta energy: -111.331 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 993 Temperature: 1.200000 Total energy: -1441.597390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.597390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.061158 (E_RNA) where: Base-Base interactions energy: -999.759 where: short stacking energy: -437.638 Base-Backbone interact. energy: 2.163 local terms energy: -448.465161 where: bonds (distance) C4'-P energy: -92.433 bonds (distance) P-C4' energy: -90.100 flat angles C4'-P-C4' energy: -94.795 flat angles P-C4'-P energy: -59.188 tors. eta vs tors. theta energy: -111.948 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 993 Temperature: 1.250000 Total energy: -1366.414461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.414461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.537660 (E_RNA) where: Base-Base interactions energy: -938.504 where: short stacking energy: -380.333 Base-Backbone interact. energy: -0.173 local terms energy: -434.860950 where: bonds (distance) C4'-P energy: -86.524 bonds (distance) P-C4' energy: -84.801 flat angles C4'-P-C4' energy: -97.172 flat angles P-C4'-P energy: -63.633 tors. eta vs tors. theta energy: -102.731 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 993 Temperature: 1.300000 Total energy: -1326.938804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.938804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.253206 (E_RNA) where: Base-Base interactions energy: -913.663 where: short stacking energy: -370.399 Base-Backbone interact. energy: 1.314 local terms energy: -418.903812 where: bonds (distance) C4'-P energy: -84.732 bonds (distance) P-C4' energy: -97.708 flat angles C4'-P-C4' energy: -87.357 flat angles P-C4'-P energy: -62.439 tors. eta vs tors. theta energy: -86.669 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 993 Temperature: 1.350000 Total energy: -1268.727573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.727573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.175197 (E_RNA) where: Base-Base interactions energy: -888.683 where: short stacking energy: -332.305 Base-Backbone interact. energy: 0.329 local terms energy: -388.821584 where: bonds (distance) C4'-P energy: -71.792 bonds (distance) P-C4' energy: -91.656 flat angles C4'-P-C4' energy: -92.109 flat angles P-C4'-P energy: -50.943 tors. eta vs tors. theta energy: -82.323 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 994 Temperature: 0.900000 Total energy: -1912.971070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.971070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.377178 (E_RNA) where: Base-Base interactions energy: -1329.122 where: short stacking energy: -599.734 Base-Backbone interact. energy: -1.107 local terms energy: -588.148828 where: bonds (distance) C4'-P energy: -88.697 bonds (distance) P-C4' energy: -108.116 flat angles C4'-P-C4' energy: -131.165 flat angles P-C4'-P energy: -87.210 tors. eta vs tors. theta energy: -172.961 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 994 Temperature: 0.950000 Total energy: -1817.924731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.924731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.339499 (E_RNA) where: Base-Base interactions energy: -1267.094 where: short stacking energy: -531.892 Base-Backbone interact. energy: -3.138 local terms energy: -558.107055 where: bonds (distance) C4'-P energy: -92.525 bonds (distance) P-C4' energy: -106.811 flat angles C4'-P-C4' energy: -115.428 flat angles P-C4'-P energy: -84.917 tors. eta vs tors. theta energy: -158.426 Dist. restrs. and SS energy: 10.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 994 Temperature: 1.000000 Total energy: -1757.076656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.076656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.320681 (E_RNA) where: Base-Base interactions energy: -1213.153 where: short stacking energy: -511.507 Base-Backbone interact. energy: -2.431 local terms energy: -542.736493 where: bonds (distance) C4'-P energy: -89.994 bonds (distance) P-C4' energy: -99.646 flat angles C4'-P-C4' energy: -103.813 flat angles P-C4'-P energy: -78.359 tors. eta vs tors. theta energy: -170.926 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 994 Temperature: 1.050000 Total energy: -1699.135436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.135436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.351247 (E_RNA) where: Base-Base interactions energy: -1209.023 where: short stacking energy: -493.387 Base-Backbone interact. energy: -2.881 local terms energy: -489.447703 where: bonds (distance) C4'-P energy: -87.480 bonds (distance) P-C4' energy: -96.655 flat angles C4'-P-C4' energy: -100.597 flat angles P-C4'-P energy: -69.505 tors. eta vs tors. theta energy: -135.211 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 994 Temperature: 1.100000 Total energy: -1660.373447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.373447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.254663 (E_RNA) where: Base-Base interactions energy: -1159.510 where: short stacking energy: -474.991 Base-Backbone interact. energy: -1.559 local terms energy: -500.185535 where: bonds (distance) C4'-P energy: -83.277 bonds (distance) P-C4' energy: -98.804 flat angles C4'-P-C4' energy: -109.999 flat angles P-C4'-P energy: -60.894 tors. eta vs tors. theta energy: -147.213 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 994 Temperature: 1.150000 Total energy: -1524.246445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.246445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.777554 (E_RNA) where: Base-Base interactions energy: -1062.205 where: short stacking energy: -426.549 Base-Backbone interact. energy: 3.391 local terms energy: -468.964017 where: bonds (distance) C4'-P energy: -87.522 bonds (distance) P-C4' energy: -98.285 flat angles C4'-P-C4' energy: -93.216 flat angles P-C4'-P energy: -71.373 tors. eta vs tors. theta energy: -118.568 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 994 Temperature: 1.200000 Total energy: -1436.089015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.089015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.026980 (E_RNA) where: Base-Base interactions energy: -995.595 where: short stacking energy: -403.680 Base-Backbone interact. energy: -1.259 local terms energy: -443.172703 where: bonds (distance) C4'-P energy: -77.185 bonds (distance) P-C4' energy: -89.773 flat angles C4'-P-C4' energy: -100.312 flat angles P-C4'-P energy: -69.875 tors. eta vs tors. theta energy: -106.027 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 994 Temperature: 1.250000 Total energy: -1390.705544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.705544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.072192 (E_RNA) where: Base-Base interactions energy: -941.556 where: short stacking energy: -368.733 Base-Backbone interact. energy: 4.181 local terms energy: -456.696664 where: bonds (distance) C4'-P energy: -98.571 bonds (distance) P-C4' energy: -84.885 flat angles C4'-P-C4' energy: -101.993 flat angles P-C4'-P energy: -68.592 tors. eta vs tors. theta energy: -102.656 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 994 Temperature: 1.300000 Total energy: -1308.544532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.544532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.141872 (E_RNA) where: Base-Base interactions energy: -893.458 where: short stacking energy: -348.992 Base-Backbone interact. energy: -1.881 local terms energy: -417.802866 where: bonds (distance) C4'-P energy: -88.661 bonds (distance) P-C4' energy: -93.658 flat angles C4'-P-C4' energy: -95.487 flat angles P-C4'-P energy: -57.156 tors. eta vs tors. theta energy: -82.841 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 994 Temperature: 1.350000 Total energy: -1272.693484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.693484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.688274 (E_RNA) where: Base-Base interactions energy: -859.466 where: short stacking energy: -346.762 Base-Backbone interact. energy: -0.104 local terms energy: -420.118426 where: bonds (distance) C4'-P energy: -79.092 bonds (distance) P-C4' energy: -97.103 flat angles C4'-P-C4' energy: -86.833 flat angles P-C4'-P energy: -59.155 tors. eta vs tors. theta energy: -97.936 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 995 Temperature: 0.900000 Total energy: -1903.513662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.513662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.489363 (E_RNA) where: Base-Base interactions energy: -1331.537 where: short stacking energy: -573.273 Base-Backbone interact. energy: 1.307 local terms energy: -580.258895 where: bonds (distance) C4'-P energy: -103.998 bonds (distance) P-C4' energy: -101.357 flat angles C4'-P-C4' energy: -127.064 flat angles P-C4'-P energy: -78.909 tors. eta vs tors. theta energy: -168.931 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 995 Temperature: 0.950000 Total energy: -1801.648005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.648005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.017451 (E_RNA) where: Base-Base interactions energy: -1241.420 where: short stacking energy: -544.208 Base-Backbone interact. energy: -1.765 local terms energy: -558.832144 where: bonds (distance) C4'-P energy: -96.061 bonds (distance) P-C4' energy: -97.885 flat angles C4'-P-C4' energy: -122.325 flat angles P-C4'-P energy: -82.474 tors. eta vs tors. theta energy: -160.088 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 995 Temperature: 1.000000 Total energy: -1737.410348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.410348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.217025 (E_RNA) where: Base-Base interactions energy: -1220.721 where: short stacking energy: -486.889 Base-Backbone interact. energy: -0.922 local terms energy: -522.573529 where: bonds (distance) C4'-P energy: -108.566 bonds (distance) P-C4' energy: -105.594 flat angles C4'-P-C4' energy: -109.426 flat angles P-C4'-P energy: -59.460 tors. eta vs tors. theta energy: -139.528 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 995 Temperature: 1.050000 Total energy: -1718.356358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.356358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.458766 (E_RNA) where: Base-Base interactions energy: -1204.166 where: short stacking energy: -485.646 Base-Backbone interact. energy: 1.010 local terms energy: -517.303241 where: bonds (distance) C4'-P energy: -85.635 bonds (distance) P-C4' energy: -100.166 flat angles C4'-P-C4' energy: -119.987 flat angles P-C4'-P energy: -68.450 tors. eta vs tors. theta energy: -143.065 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 995 Temperature: 1.100000 Total energy: -1632.539823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.539823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.145617 (E_RNA) where: Base-Base interactions energy: -1122.682 where: short stacking energy: -450.935 Base-Backbone interact. energy: -1.274 local terms energy: -517.189186 where: bonds (distance) C4'-P energy: -94.486 bonds (distance) P-C4' energy: -105.149 flat angles C4'-P-C4' energy: -104.036 flat angles P-C4'-P energy: -79.634 tors. eta vs tors. theta energy: -133.884 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 995 Temperature: 1.150000 Total energy: -1503.419974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.419974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.681899 (E_RNA) where: Base-Base interactions energy: -1033.267 where: short stacking energy: -410.265 Base-Backbone interact. energy: 0.231 local terms energy: -471.645980 where: bonds (distance) C4'-P energy: -99.789 bonds (distance) P-C4' energy: -94.940 flat angles C4'-P-C4' energy: -108.987 flat angles P-C4'-P energy: -64.621 tors. eta vs tors. theta energy: -103.309 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 995 Temperature: 1.200000 Total energy: -1387.955191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.955191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.565479 (E_RNA) where: Base-Base interactions energy: -951.451 where: short stacking energy: -384.569 Base-Backbone interact. energy: 2.477 local terms energy: -445.591272 where: bonds (distance) C4'-P energy: -87.696 bonds (distance) P-C4' energy: -89.095 flat angles C4'-P-C4' energy: -104.944 flat angles P-C4'-P energy: -61.974 tors. eta vs tors. theta energy: -101.881 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 995 Temperature: 1.250000 Total energy: -1367.353178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.353178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.385059 (E_RNA) where: Base-Base interactions energy: -950.457 where: short stacking energy: -411.954 Base-Backbone interact. energy: 4.458 local terms energy: -428.385179 where: bonds (distance) C4'-P energy: -68.749 bonds (distance) P-C4' energy: -92.568 flat angles C4'-P-C4' energy: -88.273 flat angles P-C4'-P energy: -76.005 tors. eta vs tors. theta energy: -102.790 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 995 Temperature: 1.300000 Total energy: -1277.311283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.311283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.558134 (E_RNA) where: Base-Base interactions energy: -915.227 where: short stacking energy: -356.905 Base-Backbone interact. energy: 1.086 local terms energy: -377.416227 where: bonds (distance) C4'-P energy: -71.714 bonds (distance) P-C4' energy: -78.810 flat angles C4'-P-C4' energy: -78.190 flat angles P-C4'-P energy: -53.433 tors. eta vs tors. theta energy: -95.270 Dist. restrs. and SS energy: 14.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 995 Temperature: 1.350000 Total energy: -1267.219799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.219799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.298582 (E_RNA) where: Base-Base interactions energy: -909.519 where: short stacking energy: -360.716 Base-Backbone interact. energy: -2.441 local terms energy: -370.338841 where: bonds (distance) C4'-P energy: -82.685 bonds (distance) P-C4' energy: -69.874 flat angles C4'-P-C4' energy: -74.800 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -97.307 Dist. restrs. and SS energy: 15.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 996 Temperature: 0.900000 Total energy: -1833.621706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.621706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.390079 (E_RNA) where: Base-Base interactions energy: -1269.202 where: short stacking energy: -533.726 Base-Backbone interact. energy: 2.168 local terms energy: -567.356167 where: bonds (distance) C4'-P energy: -99.756 bonds (distance) P-C4' energy: -101.761 flat angles C4'-P-C4' energy: -121.201 flat angles P-C4'-P energy: -85.255 tors. eta vs tors. theta energy: -159.384 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 996 Temperature: 0.950000 Total energy: -1847.992943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.992943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.967635 (E_RNA) where: Base-Base interactions energy: -1290.257 where: short stacking energy: -561.823 Base-Backbone interact. energy: -4.249 local terms energy: -561.462244 where: bonds (distance) C4'-P energy: -100.601 bonds (distance) P-C4' energy: -97.653 flat angles C4'-P-C4' energy: -117.887 flat angles P-C4'-P energy: -80.563 tors. eta vs tors. theta energy: -164.758 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 996 Temperature: 1.000000 Total energy: -1763.584196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.584196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.297383 (E_RNA) where: Base-Base interactions energy: -1230.144 where: short stacking energy: -520.570 Base-Backbone interact. energy: -1.473 local terms energy: -540.679540 where: bonds (distance) C4'-P energy: -97.780 bonds (distance) P-C4' energy: -95.363 flat angles C4'-P-C4' energy: -112.461 flat angles P-C4'-P energy: -74.455 tors. eta vs tors. theta energy: -160.619 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 996 Temperature: 1.050000 Total energy: -1688.242864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.242864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.299041 (E_RNA) where: Base-Base interactions energy: -1186.525 where: short stacking energy: -498.835 Base-Backbone interact. energy: 3.626 local terms energy: -507.400690 where: bonds (distance) C4'-P energy: -99.027 bonds (distance) P-C4' energy: -89.206 flat angles C4'-P-C4' energy: -109.244 flat angles P-C4'-P energy: -75.096 tors. eta vs tors. theta energy: -134.828 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 996 Temperature: 1.100000 Total energy: -1631.591193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.591193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.638092 (E_RNA) where: Base-Base interactions energy: -1130.505 where: short stacking energy: -480.612 Base-Backbone interact. energy: 2.040 local terms energy: -507.172758 where: bonds (distance) C4'-P energy: -98.647 bonds (distance) P-C4' energy: -84.317 flat angles C4'-P-C4' energy: -103.541 flat angles P-C4'-P energy: -74.973 tors. eta vs tors. theta energy: -145.695 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 996 Temperature: 1.150000 Total energy: -1504.226974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.226974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.015860 (E_RNA) where: Base-Base interactions energy: -1031.917 where: short stacking energy: -429.779 Base-Backbone interact. energy: 0.201 local terms energy: -474.299394 where: bonds (distance) C4'-P energy: -94.471 bonds (distance) P-C4' energy: -99.760 flat angles C4'-P-C4' energy: -99.946 flat angles P-C4'-P energy: -59.427 tors. eta vs tors. theta energy: -120.695 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 996 Temperature: 1.200000 Total energy: -1423.859907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.859907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.658475 (E_RNA) where: Base-Base interactions energy: -983.297 where: short stacking energy: -443.188 Base-Backbone interact. energy: -2.942 local terms energy: -441.418731 where: bonds (distance) C4'-P energy: -78.202 bonds (distance) P-C4' energy: -81.128 flat angles C4'-P-C4' energy: -94.882 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -126.012 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 996 Temperature: 1.250000 Total energy: -1334.876017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.876017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.179831 (E_RNA) where: Base-Base interactions energy: -931.708 where: short stacking energy: -368.773 Base-Backbone interact. energy: -0.502 local terms energy: -404.969620 where: bonds (distance) C4'-P energy: -85.584 bonds (distance) P-C4' energy: -95.329 flat angles C4'-P-C4' energy: -91.197 flat angles P-C4'-P energy: -46.825 tors. eta vs tors. theta energy: -86.034 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 996 Temperature: 1.300000 Total energy: -1285.857431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.857431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.159480 (E_RNA) where: Base-Base interactions energy: -887.814 where: short stacking energy: -350.597 Base-Backbone interact. energy: -2.782 local terms energy: -407.563862 where: bonds (distance) C4'-P energy: -82.742 bonds (distance) P-C4' energy: -90.665 flat angles C4'-P-C4' energy: -93.229 flat angles P-C4'-P energy: -61.687 tors. eta vs tors. theta energy: -79.242 Dist. restrs. and SS energy: 12.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 996 Temperature: 1.350000 Total energy: -1228.014186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.014186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.675496 (E_RNA) where: Base-Base interactions energy: -859.827 where: short stacking energy: -339.495 Base-Backbone interact. energy: -0.590 local terms energy: -380.258878 where: bonds (distance) C4'-P energy: -66.685 bonds (distance) P-C4' energy: -86.221 flat angles C4'-P-C4' energy: -83.205 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -90.914 Dist. restrs. and SS energy: 12.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 997 Temperature: 0.900000 Total energy: -1842.403347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.403347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.513133 (E_RNA) where: Base-Base interactions energy: -1264.538 where: short stacking energy: -512.434 Base-Backbone interact. energy: -2.514 local terms energy: -576.461540 where: bonds (distance) C4'-P energy: -105.654 bonds (distance) P-C4' energy: -109.730 flat angles C4'-P-C4' energy: -123.162 flat angles P-C4'-P energy: -83.855 tors. eta vs tors. theta energy: -154.060 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 997 Temperature: 0.950000 Total energy: -1849.482874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.482874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.814726 (E_RNA) where: Base-Base interactions energy: -1286.656 where: short stacking energy: -564.192 Base-Backbone interact. energy: -0.974 local terms energy: -569.185434 where: bonds (distance) C4'-P energy: -97.444 bonds (distance) P-C4' energy: -92.774 flat angles C4'-P-C4' energy: -117.380 flat angles P-C4'-P energy: -86.180 tors. eta vs tors. theta energy: -175.407 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 997 Temperature: 1.000000 Total energy: -1768.621425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.621425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.888972 (E_RNA) where: Base-Base interactions energy: -1229.841 where: short stacking energy: -503.228 Base-Backbone interact. energy: -2.303 local terms energy: -543.744833 where: bonds (distance) C4'-P energy: -94.998 bonds (distance) P-C4' energy: -98.310 flat angles C4'-P-C4' energy: -113.865 flat angles P-C4'-P energy: -86.755 tors. eta vs tors. theta energy: -149.817 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 997 Temperature: 1.050000 Total energy: -1706.476886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.476886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.645244 (E_RNA) where: Base-Base interactions energy: -1232.533 where: short stacking energy: -503.013 Base-Backbone interact. energy: 2.351 local terms energy: -478.463317 where: bonds (distance) C4'-P energy: -76.661 bonds (distance) P-C4' energy: -95.747 flat angles C4'-P-C4' energy: -104.978 flat angles P-C4'-P energy: -65.090 tors. eta vs tors. theta energy: -135.988 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 997 Temperature: 1.100000 Total energy: -1617.376412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.376412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.866346 (E_RNA) where: Base-Base interactions energy: -1113.453 where: short stacking energy: -457.221 Base-Backbone interact. energy: -1.489 local terms energy: -505.923996 where: bonds (distance) C4'-P energy: -91.936 bonds (distance) P-C4' energy: -100.542 flat angles C4'-P-C4' energy: -104.386 flat angles P-C4'-P energy: -71.484 tors. eta vs tors. theta energy: -137.576 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 997 Temperature: 1.150000 Total energy: -1559.433882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.433882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.114810 (E_RNA) where: Base-Base interactions energy: -1079.109 where: short stacking energy: -443.562 Base-Backbone interact. energy: 2.294 local terms energy: -484.299918 where: bonds (distance) C4'-P energy: -70.033 bonds (distance) P-C4' energy: -107.541 flat angles C4'-P-C4' energy: -109.931 flat angles P-C4'-P energy: -70.935 tors. eta vs tors. theta energy: -125.860 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 997 Temperature: 1.200000 Total energy: -1437.519381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.519381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.784615 (E_RNA) where: Base-Base interactions energy: -1008.388 where: short stacking energy: -421.572 Base-Backbone interact. energy: -1.489 local terms energy: -431.907574 where: bonds (distance) C4'-P energy: -83.011 bonds (distance) P-C4' energy: -91.387 flat angles C4'-P-C4' energy: -87.957 flat angles P-C4'-P energy: -59.447 tors. eta vs tors. theta energy: -110.105 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 997 Temperature: 1.250000 Total energy: -1317.705163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.705163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.821432 (E_RNA) where: Base-Base interactions energy: -930.053 where: short stacking energy: -369.671 Base-Backbone interact. energy: 3.500 local terms energy: -400.268529 where: bonds (distance) C4'-P energy: -72.720 bonds (distance) P-C4' energy: -84.247 flat angles C4'-P-C4' energy: -85.670 flat angles P-C4'-P energy: -58.766 tors. eta vs tors. theta energy: -98.866 Dist. restrs. and SS energy: 9.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 997 Temperature: 1.300000 Total energy: -1289.979122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.979122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.621118 (E_RNA) where: Base-Base interactions energy: -904.005 where: short stacking energy: -365.892 Base-Backbone interact. energy: -0.435 local terms energy: -389.181498 where: bonds (distance) C4'-P energy: -89.526 bonds (distance) P-C4' energy: -74.479 flat angles C4'-P-C4' energy: -82.305 flat angles P-C4'-P energy: -56.076 tors. eta vs tors. theta energy: -86.797 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 997 Temperature: 1.350000 Total energy: -1251.698561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.698561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.605971 (E_RNA) where: Base-Base interactions energy: -882.185 where: short stacking energy: -375.336 Base-Backbone interact. energy: -4.427 local terms energy: -376.994349 where: bonds (distance) C4'-P energy: -79.648 bonds (distance) P-C4' energy: -79.183 flat angles C4'-P-C4' energy: -86.865 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -82.822 Dist. restrs. and SS energy: 11.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 998 Temperature: 0.900000 Total energy: -1864.668493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.668493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.333719 (E_RNA) where: Base-Base interactions energy: -1295.510 where: short stacking energy: -587.550 Base-Backbone interact. energy: 0.825 local terms energy: -577.649291 where: bonds (distance) C4'-P energy: -99.242 bonds (distance) P-C4' energy: -104.402 flat angles C4'-P-C4' energy: -120.674 flat angles P-C4'-P energy: -81.436 tors. eta vs tors. theta energy: -171.896 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 998 Temperature: 0.950000 Total energy: -1818.736509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.736509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.436175 (E_RNA) where: Base-Base interactions energy: -1236.043 where: short stacking energy: -523.506 Base-Backbone interact. energy: -0.326 local terms energy: -585.067249 where: bonds (distance) C4'-P energy: -101.648 bonds (distance) P-C4' energy: -111.962 flat angles C4'-P-C4' energy: -117.485 flat angles P-C4'-P energy: -100.279 tors. eta vs tors. theta energy: -153.693 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 998 Temperature: 1.000000 Total energy: -1740.117896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.117896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.411091 (E_RNA) where: Base-Base interactions energy: -1215.262 where: short stacking energy: -504.576 Base-Backbone interact. energy: 3.578 local terms energy: -536.727239 where: bonds (distance) C4'-P energy: -107.329 bonds (distance) P-C4' energy: -100.380 flat angles C4'-P-C4' energy: -109.428 flat angles P-C4'-P energy: -71.763 tors. eta vs tors. theta energy: -147.827 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 998 Temperature: 1.050000 Total energy: -1685.968041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.968041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.145317 (E_RNA) where: Base-Base interactions energy: -1167.627 where: short stacking energy: -499.355 Base-Backbone interact. energy: -4.159 local terms energy: -516.359446 where: bonds (distance) C4'-P energy: -90.961 bonds (distance) P-C4' energy: -93.816 flat angles C4'-P-C4' energy: -114.661 flat angles P-C4'-P energy: -78.845 tors. eta vs tors. theta energy: -138.076 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 998 Temperature: 1.100000 Total energy: -1643.271278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.271278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.262148 (E_RNA) where: Base-Base interactions energy: -1120.887 where: short stacking energy: -455.616 Base-Backbone interact. energy: -2.491 local terms energy: -521.884537 where: bonds (distance) C4'-P energy: -103.323 bonds (distance) P-C4' energy: -91.467 flat angles C4'-P-C4' energy: -109.138 flat angles P-C4'-P energy: -71.125 tors. eta vs tors. theta energy: -146.830 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 998 Temperature: 1.150000 Total energy: -1508.757592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.757592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.704142 (E_RNA) where: Base-Base interactions energy: -1053.026 where: short stacking energy: -419.478 Base-Backbone interact. energy: -0.766 local terms energy: -455.911786 where: bonds (distance) C4'-P energy: -84.923 bonds (distance) P-C4' energy: -84.569 flat angles C4'-P-C4' energy: -100.147 flat angles P-C4'-P energy: -67.887 tors. eta vs tors. theta energy: -118.387 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 998 Temperature: 1.200000 Total energy: -1467.195590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.195590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.027612 (E_RNA) where: Base-Base interactions energy: -1040.709 where: short stacking energy: -425.023 Base-Backbone interact. energy: -3.185 local terms energy: -429.132872 where: bonds (distance) C4'-P energy: -81.438 bonds (distance) P-C4' energy: -87.071 flat angles C4'-P-C4' energy: -89.272 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -128.262 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 998 Temperature: 1.250000 Total energy: -1307.608309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.608309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.473906 (E_RNA) where: Base-Base interactions energy: -903.512 where: short stacking energy: -362.855 Base-Backbone interact. energy: 0.784 local terms energy: -412.745166 where: bonds (distance) C4'-P energy: -100.382 bonds (distance) P-C4' energy: -75.265 flat angles C4'-P-C4' energy: -81.400 flat angles P-C4'-P energy: -56.982 tors. eta vs tors. theta energy: -98.716 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 998 Temperature: 1.300000 Total energy: -1246.879520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.879520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.920693 (E_RNA) where: Base-Base interactions energy: -829.017 where: short stacking energy: -321.321 Base-Backbone interact. energy: -1.759 local terms energy: -429.145081 where: bonds (distance) C4'-P energy: -89.598 bonds (distance) P-C4' energy: -91.732 flat angles C4'-P-C4' energy: -105.345 flat angles P-C4'-P energy: -61.312 tors. eta vs tors. theta energy: -81.158 Dist. restrs. and SS energy: 13.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 998 Temperature: 1.350000 Total energy: -1207.915438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.915438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.070331 (E_RNA) where: Base-Base interactions energy: -851.278 where: short stacking energy: -339.513 Base-Backbone interact. energy: 3.462 local terms energy: -365.254772 where: bonds (distance) C4'-P energy: -91.556 bonds (distance) P-C4' energy: -67.232 flat angles C4'-P-C4' energy: -83.251 flat angles P-C4'-P energy: -49.220 tors. eta vs tors. theta energy: -73.996 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)